mirror of https://github.com/abinit/abinit.git
939 lines
52 KiB
Plaintext
939 lines
52 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 19h08 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t99/t99.abi
|
|
- output file -> t99.abo
|
|
- root for input files -> t99i
|
|
- root for output files -> t99o
|
|
|
|
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
|
|
lnmax = 3 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 4 xclevel = 1
|
|
- mband = 6 mffmem = 1 mkmem = 8
|
|
mpw = 104 nfft = 3375 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 2.312 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.078 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 2 (RF).
|
|
intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
|
|
mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4
|
|
xclevel = 1
|
|
- mband = 6 mffmem = 1 mkmem = 128
|
|
- mkqmem = 128 mk1mem = 128 mpw = 104
|
|
nfft = 3375 nkpt = 128
|
|
================================================================================
|
|
P This job should need less than 6.145 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 1.221 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 6.1200000000E+00 6.1200000000E+00 6.1200000000E+00 Bohr
|
|
amu 9.29063800E+01
|
|
asr 0
|
|
chneut 0
|
|
ecut 7.00000000E+00 Hartree
|
|
enunit 2
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 1
|
|
jdtset 1 2
|
|
kpt1 -6.25000000E-02 -6.25000000E-02 1.87500000E-01
|
|
-6.25000000E-02 -6.25000000E-02 4.37500000E-01
|
|
-1.87500000E-01 -1.87500000E-01 6.25000000E-02
|
|
-1.87500000E-01 -1.87500000E-01 -4.37500000E-01
|
|
-6.25000000E-02 -3.12500000E-01 -3.12500000E-01
|
|
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
|
|
-3.12500000E-01 -3.12500000E-01 1.87500000E-01
|
|
-4.37500000E-01 -4.37500000E-01 3.12500000E-01
|
|
kpt2 -6.25000000E-02 -6.25000000E-02 1.87500000E-01
|
|
-6.25000000E-02 -6.25000000E-02 4.37500000E-01
|
|
-6.25000000E-02 -6.25000000E-02 -3.12500000E-01
|
|
-6.25000000E-02 -6.25000000E-02 -6.25000000E-02
|
|
-1.87500000E-01 -1.87500000E-01 6.25000000E-02
|
|
-6.25000000E-02 -3.12500000E-01 1.87500000E-01
|
|
-3.12500000E-01 -6.25000000E-02 1.87500000E-01
|
|
-1.87500000E-01 -1.87500000E-01 3.12500000E-01
|
|
-6.25000000E-02 -3.12500000E-01 4.37500000E-01
|
|
-3.12500000E-01 -6.25000000E-02 4.37500000E-01
|
|
-1.87500000E-01 -1.87500000E-01 -4.37500000E-01
|
|
-6.25000000E-02 -3.12500000E-01 -3.12500000E-01
|
|
-3.12500000E-01 -6.25000000E-02 -3.12500000E-01
|
|
-1.87500000E-01 -1.87500000E-01 -1.87500000E-01
|
|
-6.25000000E-02 -3.12500000E-01 -6.25000000E-02
|
|
-3.12500000E-01 -6.25000000E-02 -6.25000000E-02
|
|
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
|
|
-6.25000000E-02 4.37500000E-01 1.87500000E-01
|
|
-4.37500000E-01 -1.87500000E-01 6.25000000E-02
|
|
-3.12500000E-01 -3.12500000E-01 1.87500000E-01
|
|
-1.87500000E-01 -4.37500000E-01 3.12500000E-01
|
|
-6.25000000E-02 4.37500000E-01 4.37500000E-01
|
|
4.37500000E-01 -6.25000000E-02 1.87500000E-01
|
|
-4.37500000E-01 -1.87500000E-01 3.12500000E-01
|
|
-3.12500000E-01 -3.12500000E-01 4.37500000E-01
|
|
-1.87500000E-01 -4.37500000E-01 -4.37500000E-01
|
|
-6.25000000E-02 4.37500000E-01 -3.12500000E-01
|
|
4.37500000E-01 -6.25000000E-02 4.37500000E-01
|
|
-4.37500000E-01 -1.87500000E-01 -4.37500000E-01
|
|
-3.12500000E-01 -3.12500000E-01 -3.12500000E-01
|
|
-1.87500000E-01 -4.37500000E-01 -1.87500000E-01
|
|
-6.25000000E-02 4.37500000E-01 -6.25000000E-02
|
|
4.37500000E-01 -6.25000000E-02 -3.12500000E-01
|
|
-4.37500000E-01 -1.87500000E-01 -1.87500000E-01
|
|
-3.12500000E-01 -3.12500000E-01 -6.25000000E-02
|
|
4.37500000E-01 -6.25000000E-02 -6.25000000E-02
|
|
-1.87500000E-01 3.12500000E-01 6.25000000E-02
|
|
-6.25000000E-02 1.87500000E-01 1.87500000E-01
|
|
-4.37500000E-01 -4.37500000E-01 6.25000000E-02
|
|
-3.12500000E-01 4.37500000E-01 1.87500000E-01
|
|
-1.87500000E-01 3.12500000E-01 3.12500000E-01
|
|
-6.25000000E-02 1.87500000E-01 4.37500000E-01
|
|
3.12500000E-01 -1.87500000E-01 6.25000000E-02
|
|
4.37500000E-01 -3.12500000E-01 1.87500000E-01
|
|
-4.37500000E-01 -4.37500000E-01 3.12500000E-01
|
|
-3.12500000E-01 4.37500000E-01 4.37500000E-01
|
|
-1.87500000E-01 3.12500000E-01 -4.37500000E-01
|
|
-6.25000000E-02 1.87500000E-01 -3.12500000E-01
|
|
1.87500000E-01 -6.25000000E-02 1.87500000E-01
|
|
3.12500000E-01 -1.87500000E-01 3.12500000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptrlatt 4 0 4 0 4 4 -4 -4 0
|
|
kptrlen 2.44800000E+01
|
|
P mkmem1 8
|
|
P mkmem2 128
|
|
P mkqmem1 8
|
|
P mkqmem2 128
|
|
P mk1mem1 8
|
|
P mk1mem2 128
|
|
natom 1
|
|
nband1 6
|
|
nband2 6
|
|
nbdbuf1 0
|
|
nbdbuf2 2
|
|
ndtset 2
|
|
ngfft 15 15 15
|
|
nkpt1 8
|
|
nkpt2 128
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ2 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occopt 4
|
|
optdriver1 0
|
|
optdriver2 1
|
|
prtpot1 0
|
|
prtpot2 1
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 -1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
rfphon1 0
|
|
rfphon2 1
|
|
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 229
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
|
|
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
|
|
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
|
|
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
|
|
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
|
|
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
|
|
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
|
|
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
|
|
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
|
|
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
|
|
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
|
|
tolvrs1 1.00000000E-16
|
|
tolvrs2 1.00000000E-09
|
|
tsmear 1.50000000E-02 Hartree
|
|
typat 1
|
|
wtk1 0.06250 0.18750 0.18750 0.06250 0.06250 0.18750
|
|
0.18750 0.06250
|
|
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781
|
|
outvars : Printing only first 50 k-points.
|
|
znucl 41.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 1, nkpt: 8, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 104, }
|
|
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.50000000E-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)= -3.0600000 3.0600000 3.0600000 G(1)= 0.0000000 0.1633987 0.1633987
|
|
R(2)= 3.0600000 -3.0600000 3.0600000 G(2)= 0.1633987 0.0000000 0.1633987
|
|
R(3)= 3.0600000 3.0600000 -3.0600000 G(3)= 0.1633987 0.1633987 0.0000000
|
|
Unit cell volume ucvol= 1.1461046E+02 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.22914
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 8.695826 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
|
|
- Niobium, fhi98PP : TM-type, LDA, l=0 local
|
|
- 41.00000 5.00000 10122 znucl, zion, pspdat
|
|
6 7 2 0 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
No XC core correction.
|
|
1.024700 amesh (Hamman grid)
|
|
pspatm : epsatm= 80.47945735
|
|
--- l ekb(1:nproj) -->
|
|
1 0.532418
|
|
2 -3.945072
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
4.02397287E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 100.438 100.412
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9694629734747 -4.969E+00 5.463E-02 1.016E+00
|
|
ETOT 2 -4.9720640756438 -2.601E-03 3.827E-04 2.074E-02
|
|
ETOT 3 -4.9720716206511 -7.545E-06 6.802E-05 1.810E-04
|
|
ETOT 4 -4.9720717784112 -1.578E-07 1.286E-06 1.228E-07
|
|
ETOT 5 -4.9720717784977 -8.650E-11 2.571E-07 3.606E-10
|
|
ETOT 6 -4.9720717784981 -3.819E-13 8.954E-09 1.547E-12
|
|
ETOT 7 -4.9720717784981 -8.882E-16 5.206E-09 6.575E-15
|
|
ETOT 8 -4.9720717784981 -9.770E-15 1.644E-10 9.921E-19
|
|
|
|
At SCF step 8 vres2 = 9.92E-19 < tolvrs= 1.00E-16 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.48114606E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.48114606E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.48114606E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -3.0600000, 3.0600000, 3.0600000, ]
|
|
- [ 3.0600000, -3.0600000, 3.0600000, ]
|
|
- [ 3.0600000, 3.0600000, -3.0600000, ]
|
|
lattice_lengths: [ 5.30008, 5.30008, 5.30008, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.1461046E+02
|
|
convergence: {deltae: -9.770E-15, res2: 9.921E-19, residm: 1.644E-10, diffor: null, }
|
|
etotal : -4.97207178E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -2.23431968E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.48114606E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.48114606E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.48114606E-03, ]
|
|
pressure_GPa: -1.0242E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Nb]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73139456
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 41.086E-13; max= 16.441E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.120000000000 6.120000000000 6.120000000000 bohr
|
|
= 3.238564516571 3.238564516571 3.238564516571 angstroms
|
|
prteigrs : about to open file t99o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.22343 Average Vxc (hartree)= -0.39836
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 6, wtk= 0.06250, kpt= -0.0625 -0.0625 0.1875 (reduced coord)
|
|
-0.46483 -0.20504 -0.20504 -0.13239 -0.06393 -0.06393
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = -6.07989 Average Vxc (eV)= -10.83985
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 6, wtk= 0.06250, kpt= -0.0625 -0.0625 0.1875 (reduced coord)
|
|
-12.64869 -5.57933 -5.57933 -3.60253 -1.73965 -1.73965
|
|
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 : 4.24096116154359E+00
|
|
hartree : 1.01994201211449E-02
|
|
xc : -1.54939768380137E+00
|
|
Ewald energy : -7.43307485602196E+00
|
|
psp_core : 3.51099954326088E+00
|
|
local_psp : 2.25899821493570E-01
|
|
non_local_psp : -3.97881713229538E+00
|
|
internal : -4.97322972569952E+00
|
|
'-kT*entropy' : 1.15794720141759E-03
|
|
total_energy : -4.97207177849810E+00
|
|
total_energy_eV : -1.35296953744185E+02
|
|
band_energy : -1.51247341170167E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.48114606E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.48114606E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.48114606E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.0242E+02 GPa]
|
|
- sigma(1 1)= 1.02418836E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.02418836E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.02418836E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 128, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 104, }
|
|
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.50000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -3.0600000 3.0600000 3.0600000 G(1)= 0.0000000 0.1633987 0.1633987
|
|
R(2)= 3.0600000 -3.0600000 3.0600000 G(2)= 0.1633987 0.0000000 0.1633987
|
|
R(3)= 3.0600000 3.0600000 -3.0600000 G(3)= 0.1633987 0.1633987 0.0000000
|
|
Unit cell volume ucvol= 1.1461046E+02 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= -0.1250 0.1250 0.1250 ngfft= 15 15 15
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.18758
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) -0.125000 0.125000 0.125000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 80 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 5.000000E+00 and 5.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 30335.038587873 2.992E+04 1.772E+00 1.718E+08
|
|
ETOT 2 97785.940557574 6.745E+04 6.607E+00 5.508E+08
|
|
ETOT 3 32.461177089895 -9.775E+04 2.849E+00 1.678E+05
|
|
ETOT 4 2.7869166575828 -2.967E+01 5.901E-03 6.754E+00
|
|
ETOT 5 2.7856301204696 -1.287E-03 1.095E-04 2.269E-03
|
|
ETOT 6 2.7856294073596 -7.131E-07 3.997E-07 4.608E-05
|
|
ETOT 7 2.7856294253222 1.796E-08 1.439E-08 1.533E-04
|
|
ETOT 8 2.7856293987154 -2.661E-08 5.647E-11 3.438E-06
|
|
ETOT 9 2.7856293981090 -6.064E-10 2.530E-12 2.513E-08
|
|
ETOT 10 2.7856293981041 -4.889E-12 9.438E-15 4.280E-11
|
|
|
|
At SCF step 10 vres2 = 4.28E-11 < tolvrs= 1.00E-09 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 16.432E-17; max= 94.383E-16
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.40128975E+02 eigvalue= 3.72513754E+01 local= 2.05454430E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.17278629E+01 Hartree= 2.39727338E+01 xc= -3.05493039E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.78611417E+00 enl0= -8.02862671E+00 enl1= -8.09474304E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.15601083E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -1.11839141E+01 fr.nonlo= 4.03904020E+02 Ewald= 2.56666066E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2785629398E+01 Ha. Also 2DEtotal= 0.758008308435E+02 eV
|
|
(2DErelax= -4.1560108319E+02 Ha. 2DEnonrelax= 4.1838671259E+02 Ha)
|
|
( non-var. 2DEtotal : 2.7856289946E+00 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 2.7856289946 -0.0000002858
|
|
1 1 2 1 -1.2915006146 0.0000002858
|
|
1 1 3 1 -1.2915006146 0.0000002858
|
|
|
|
2 1 1 1 -1.2915006146 0.0000002858
|
|
2 1 2 1 2.7856289946 -0.0000002858
|
|
2 1 3 1 -0.2026277655 -0.0000002858
|
|
|
|
3 1 1 1 -1.2915006146 0.0000002858
|
|
3 1 2 1 -0.2026277655 -0.0000002858
|
|
3 1 3 1 2.7856289946 -0.0000002858
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.1379277857 -0.0000000305
|
|
1 1 2 1 0.0000000000 -0.0000000000
|
|
1 1 3 1 0.0000000000 -0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
2 1 2 1 0.0797838641 0.0000000000
|
|
2 1 3 1 0.0000000000 -0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 -0.0000000000
|
|
3 1 2 1 0.0000000000 -0.0000000000
|
|
3 1 3 1 0.0797838641 -0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : -0.12500 0.12500 0.12500
|
|
Phonon energies in Hartree :
|
|
6.863643E-04 6.863643E-04 9.024498E-04
|
|
Phonon energies in meV :
|
|
- 1.867692E+01 1.867692E+01 2.455691E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.506396E+02 1.506396E+02 1.980648E+02
|
|
Phonon frequencies in Thz :
|
|
- 4.516060E+00 4.516060E+00 5.937835E+00
|
|
Phonon energies in Kelvin :
|
|
- 2.167365E+02 2.167365E+02 2.849708E+02
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 6.1200000000E+00 6.1200000000E+00 6.1200000000E+00 Bohr
|
|
amu 9.29063800E+01
|
|
asr 0
|
|
chneut 0
|
|
ecut 7.00000000E+00 Hartree
|
|
enunit 2
|
|
etotal1 -4.9720717785E+00
|
|
etotal2 2.7856293981E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 1
|
|
jdtset 1 2
|
|
kpt1 -6.25000000E-02 -6.25000000E-02 1.87500000E-01
|
|
-6.25000000E-02 -6.25000000E-02 4.37500000E-01
|
|
-1.87500000E-01 -1.87500000E-01 6.25000000E-02
|
|
-1.87500000E-01 -1.87500000E-01 -4.37500000E-01
|
|
-6.25000000E-02 -3.12500000E-01 -3.12500000E-01
|
|
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
|
|
-3.12500000E-01 -3.12500000E-01 1.87500000E-01
|
|
-4.37500000E-01 -4.37500000E-01 3.12500000E-01
|
|
kpt2 -6.25000000E-02 -6.25000000E-02 1.87500000E-01
|
|
-6.25000000E-02 -6.25000000E-02 4.37500000E-01
|
|
-6.25000000E-02 -6.25000000E-02 -3.12500000E-01
|
|
-6.25000000E-02 -6.25000000E-02 -6.25000000E-02
|
|
-1.87500000E-01 -1.87500000E-01 6.25000000E-02
|
|
-6.25000000E-02 -3.12500000E-01 1.87500000E-01
|
|
-3.12500000E-01 -6.25000000E-02 1.87500000E-01
|
|
-1.87500000E-01 -1.87500000E-01 3.12500000E-01
|
|
-6.25000000E-02 -3.12500000E-01 4.37500000E-01
|
|
-3.12500000E-01 -6.25000000E-02 4.37500000E-01
|
|
-1.87500000E-01 -1.87500000E-01 -4.37500000E-01
|
|
-6.25000000E-02 -3.12500000E-01 -3.12500000E-01
|
|
-3.12500000E-01 -6.25000000E-02 -3.12500000E-01
|
|
-1.87500000E-01 -1.87500000E-01 -1.87500000E-01
|
|
-6.25000000E-02 -3.12500000E-01 -6.25000000E-02
|
|
-3.12500000E-01 -6.25000000E-02 -6.25000000E-02
|
|
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
|
|
-6.25000000E-02 4.37500000E-01 1.87500000E-01
|
|
-4.37500000E-01 -1.87500000E-01 6.25000000E-02
|
|
-3.12500000E-01 -3.12500000E-01 1.87500000E-01
|
|
-1.87500000E-01 -4.37500000E-01 3.12500000E-01
|
|
-6.25000000E-02 4.37500000E-01 4.37500000E-01
|
|
4.37500000E-01 -6.25000000E-02 1.87500000E-01
|
|
-4.37500000E-01 -1.87500000E-01 3.12500000E-01
|
|
-3.12500000E-01 -3.12500000E-01 4.37500000E-01
|
|
-1.87500000E-01 -4.37500000E-01 -4.37500000E-01
|
|
-6.25000000E-02 4.37500000E-01 -3.12500000E-01
|
|
4.37500000E-01 -6.25000000E-02 4.37500000E-01
|
|
-4.37500000E-01 -1.87500000E-01 -4.37500000E-01
|
|
-3.12500000E-01 -3.12500000E-01 -3.12500000E-01
|
|
-1.87500000E-01 -4.37500000E-01 -1.87500000E-01
|
|
-6.25000000E-02 4.37500000E-01 -6.25000000E-02
|
|
4.37500000E-01 -6.25000000E-02 -3.12500000E-01
|
|
-4.37500000E-01 -1.87500000E-01 -1.87500000E-01
|
|
-3.12500000E-01 -3.12500000E-01 -6.25000000E-02
|
|
4.37500000E-01 -6.25000000E-02 -6.25000000E-02
|
|
-1.87500000E-01 3.12500000E-01 6.25000000E-02
|
|
-6.25000000E-02 1.87500000E-01 1.87500000E-01
|
|
-4.37500000E-01 -4.37500000E-01 6.25000000E-02
|
|
-3.12500000E-01 4.37500000E-01 1.87500000E-01
|
|
-1.87500000E-01 3.12500000E-01 3.12500000E-01
|
|
-6.25000000E-02 1.87500000E-01 4.37500000E-01
|
|
3.12500000E-01 -1.87500000E-01 6.25000000E-02
|
|
4.37500000E-01 -3.12500000E-01 1.87500000E-01
|
|
-4.37500000E-01 -4.37500000E-01 3.12500000E-01
|
|
-3.12500000E-01 4.37500000E-01 4.37500000E-01
|
|
-1.87500000E-01 3.12500000E-01 -4.37500000E-01
|
|
-6.25000000E-02 1.87500000E-01 -3.12500000E-01
|
|
1.87500000E-01 -6.25000000E-02 1.87500000E-01
|
|
3.12500000E-01 -1.87500000E-01 3.12500000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptrlatt 4 0 4 0 4 4 -4 -4 0
|
|
kptrlen 2.44800000E+01
|
|
P mkmem1 8
|
|
P mkmem2 128
|
|
P mkqmem1 8
|
|
P mkqmem2 128
|
|
P mk1mem1 8
|
|
P mk1mem2 128
|
|
natom 1
|
|
nband1 6
|
|
nband2 6
|
|
nbdbuf1 0
|
|
nbdbuf2 2
|
|
ndtset 2
|
|
ngfft 15 15 15
|
|
nkpt1 8
|
|
nkpt2 128
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 0.000010 0.000010 0.000000 0.000000 0.000000
|
|
2.000000 2.000862 2.086629 0.000000 0.000000 0.000000
|
|
2.000000 2.077296 0.354112 0.000000 0.000000 0.000000
|
|
2.000000 2.000011 2.000011 0.000000 0.000000 0.000000
|
|
2.000000 2.000131 2.000131 0.000000 0.000000 0.000000
|
|
2.000000 2.007623 2.135979 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.004065 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ2 2.000000 0.000010 0.000010 0.000000 0.000000 0.000000
|
|
2.000000 2.000862 2.086629 0.000000 0.000000 0.000000
|
|
2.000000 2.000862 2.086629 0.000000 0.000000 0.000000
|
|
2.000000 0.000010 0.000010 0.000000 0.000000 0.000000
|
|
2.000000 2.077296 0.354112 0.000000 0.000000 0.000000
|
|
2.000000 2.077296 0.354112 0.000000 0.000000 0.000000
|
|
2.000000 2.077296 0.354112 0.000000 0.000000 0.000000
|
|
2.000000 2.077296 0.354112 0.000000 0.000000 0.000000
|
|
2.000000 2.000862 2.086629 0.000000 0.000000 0.000000
|
|
2.000000 2.000862 2.086629 0.000000 0.000000 0.000000
|
|
2.000000 2.000011 2.000011 0.000000 0.000000 0.000000
|
|
2.000000 2.000131 2.000131 0.000000 0.000000 0.000000
|
|
2.000000 2.000131 2.000131 0.000000 0.000000 0.000000
|
|
2.000000 2.000011 2.000011 0.000000 0.000000 0.000000
|
|
2.000000 2.000862 2.086629 0.000000 0.000000 0.000000
|
|
2.000000 2.000862 2.086629 0.000000 0.000000 0.000000
|
|
2.000000 2.007623 2.135979 0.000000 0.000000 0.000000
|
|
2.000000 2.007623 2.135979 0.000000 0.000000 0.000000
|
|
2.000000 2.007623 2.135979 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.004065 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.004065 0.000000 0.000000 0.000000
|
|
2.000000 2.007623 2.135979 0.000000 0.000000 0.000000
|
|
2.000000 2.007623 2.135979 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.004065 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.004065 0.000000 0.000000 0.000000
|
|
2.000000 2.007623 2.135979 0.000000 0.000000 0.000000
|
|
2.000000 2.000862 2.086629 0.000000 0.000000 0.000000
|
|
2.000000 2.007623 2.135979 0.000000 0.000000 0.000000
|
|
2.000000 2.007623 2.135979 0.000000 0.000000 0.000000
|
|
2.000000 2.000131 2.000131 0.000000 0.000000 0.000000
|
|
2.000000 2.000011 2.000011 0.000000 0.000000 0.000000
|
|
2.000000 2.000862 2.086629 0.000000 0.000000 0.000000
|
|
2.000000 2.000862 2.086629 0.000000 0.000000 0.000000
|
|
2.000000 2.000011 2.000011 0.000000 0.000000 0.000000
|
|
2.000000 2.000131 2.000131 0.000000 0.000000 0.000000
|
|
2.000000 2.000862 2.086629 0.000000 0.000000 0.000000
|
|
2.000000 2.077296 0.354112 0.000000 0.000000 0.000000
|
|
2.000000 2.077296 0.354112 0.000000 0.000000 0.000000
|
|
2.000000 2.007623 2.135979 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.004065 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.004065 0.000000 0.000000 0.000000
|
|
2.000000 2.007623 2.135979 0.000000 0.000000 0.000000
|
|
2.000000 2.077296 0.354112 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.004065 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.004065 0.000000 0.000000 0.000000
|
|
2.000000 2.077296 0.354112 0.000000 0.000000 0.000000
|
|
2.000000 2.077296 0.354112 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.004065 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occopt 4
|
|
optdriver1 0
|
|
optdriver2 1
|
|
prtpot1 0
|
|
prtpot2 1
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 -1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
rfphon1 0
|
|
rfphon2 1
|
|
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 229
|
|
strten1 3.4811460568E-03 3.4811460568E-03 3.4811460568E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
|
|
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
|
|
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
|
|
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
|
|
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
|
|
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
|
|
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
|
|
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
|
|
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
|
|
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
|
|
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
|
|
tolvrs1 1.00000000E-16
|
|
tolvrs2 1.00000000E-09
|
|
tsmear 1.50000000E-02 Hartree
|
|
typat 1
|
|
wtk1 0.06250 0.18750 0.18750 0.06250 0.06250 0.18750
|
|
0.18750 0.06250
|
|
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781
|
|
outvars : Printing only first 50 k-points.
|
|
znucl 41.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [4] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
|
|
- using density-functional theory.
|
|
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
|
|
- Comment: Some pseudopotential generated using the FHI code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
|
|
-
|
|
- [5] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [6] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 2.2 wall= 2.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 1 WARNINGs and 7 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.2 wall= 2.2
|