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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t17/t17.abi
- output file -> t17.abo
- root for input files -> t17i
- root for output files -> t17o
DATASET 11 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 1
mpw = 523 nfft = 19683 nkpt = 1
================================================================================
P This job should need less than 9.631 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.066 Mbytes ; DEN or POT disk file : 0.302 Mbytes.
================================================================================
DATASET 12 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 1
mpw = 523 nfft = 19683 nkpt = 1
================================================================================
P This job should need less than 10.368 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.066 Mbytes ; DEN or POT disk file : 0.302 Mbytes.
================================================================================
DATASET 21 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 1045 nfft = 19683 nkpt = 1
================================================================================
P This job should need less than 16.185 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 22 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 1045 nfft = 19683 nkpt = 1
================================================================================
P This job should need less than 16.922 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 31 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 1045 nfft = 19683 nkpt = 1
================================================================================
P This job should need less than 16.185 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 32 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 1045 nfft = 19683 nkpt = 1
================================================================================
P This job should need less than 16.922 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 2.08980370E+02
bs_loband11 0 0
bs_loband12 0 0
bs_loband21 0
bs_loband22 0
bs_loband31 0
bs_loband32 0
ecut 8.00000000E+00 Hartree
- fftalg 512
getwfk11 0
getwfk12 -1
getwfk21 0
getwfk22 -1
getwfk31 0
getwfk32 -1
istwfk11 2
istwfk12 2
istwfk21 1
istwfk22 1
istwfk31 1
istwfk32 1
jdtset 11 12 21 22 31 32
kptopt 0
P mkmem 1
natom 1
nband11 4 4
nband12 4
nband21 8
nband22 8
nband31 8
nband32 8
ndtset 6
ngfft 27 27 27
nkpt 1
nspden11 2
nspden12 2
nspden21 4
nspden22 4
nspden31 4
nspden32 4
nspinor11 1
nspinor12 1
nspinor21 2
nspinor22 2
nspinor31 2
nspinor32 2
nsppol11 2
nsppol12 2
nsppol21 1
nsppol22 1
nsppol31 1
nsppol32 1
nstep 20
nsym11 48
nsym12 48
nsym21 1
nsym22 1
nsym31 1
nsym32 1
ntypat 1
occ11 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000
occ12 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 0.000000 0.000000
occ21 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
occ22 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
occ31 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
occ32 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
occopt11 2
occopt12 7
occopt21 2
occopt22 7
occopt31 2
occopt32 7
prtkden 1
so_psp 0
spgroup11 221
spgroup12 221
spgroup21 1
spgroup22 1
spgroup31 1
spgroup32 1
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm12 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm21 1
symafm22 1
symafm31 1
symafm32 1
symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
symrel21 1 0 0 0 1 0 0 0 1
symrel22 1 0 0 0 1 0 0 0 1
symrel31 1 0 0 0 1 0 0 0 1
symrel32 1 0 0 0 1 0 0 0 1
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000
tnons31 0.0000000 0.0000000 0.0000000
tnons32 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-07 Hartree
tsmear11 1.00000000E-02 Hartree
tsmear12 2.00000000E-02 Hartree
tsmear21 1.00000000E-02 Hartree
tsmear22 2.00000000E-02 Hartree
tsmear31 1.00000000E-02 Hartree
tsmear32 2.00000000E-02 Hartree
typat 1
usekden 1
zeemanfield 0.00000000E+00 0.00000000E+00 1.00000000E+00
znucl 83.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 523, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
- 83.00000 5.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6050000
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 34.79471556
--- l ekb(1:nproj) -->
0 -0.901401 -0.217891 1.555038
1 -0.989901 1.571994
2 3.344673
pspatm: atomic psp has been read and splines computed
1.73973578E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.3467030993134 -5.347E+00 1.080E-03 4.114E+01
ETOT 2 -5.4641040820062 -1.174E-01 1.048E-04 1.215E+01
ETOT 3 -5.4660705134398 -1.966E-03 1.846E-06 4.472E+00
ETOT 4 -5.4668801093025 -8.096E-04 4.801E-07 4.015E-01
ETOT 5 -5.4668954563596 -1.535E-05 3.888E-08 3.115E-02
ETOT 6 -5.4668959236760 -4.673E-07 3.181E-09 2.316E-03
ETOT 7 -5.4668961554604 -2.318E-07 3.563E-10 4.952E-05
ETOT 8 -5.4668961646171 -9.157E-09 2.814E-11 9.541E-07
ETOT 9 -5.4668961646368 -1.977E-11 1.539E-13 2.140E-07
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.977E-11 < toldfe= 1.000E-07
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 3.0097E-02 at reduced coord. 0.0000 0.9259 0.9630
) Minimum= 8.4887E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.7406E+00
Spin up density [Ha/Bohr^3]
) Maximum= 2.1322E-02 at reduced coord. 0.9259 0.9630 0.9630
) Minimum= 8.4487E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.4362E+00
Spin down density [Ha/Bohr^3]
) Maximum= 9.8647E-03 at reduced coord. 0.0000 0.0000 0.9259
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 3.0441E-01
Magnetization (spin up - spin down) [Ha/Bohr^3]
) Maximum= 1.5311E-02 at reduced coord. 0.9259 0.9259 0.9630
) Minimum= 8.4087E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.1318E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
) Minimum= 2.1398E-01 at reduced coord. 0.0370 0.0000 0.0000
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.69053232E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.69053232E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.69053232E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -1.977E-11, res2: 2.140E-07, residm: 1.539E-13, diffor: null, }
etotal : -5.46689616E+00
entropy : 0.00000000E+00
fermie : 7.51617373E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.69053232E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.69053232E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.69053232E-05, ]
pressure_GPa: 1.3800E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 1.060851 0.457904 1.518755 0.602947
---------------------------------------------------------------------
Sum: 1.060851 0.457904 1.518755 0.602947
Total magnetization (from the atomic spheres): 0.602947
Total magnetization (exact up - dn): 3.000000
Collinear magnetization 0.3000000000E+01 (in # of spins, without 1/2 for magnetic moment)
Zeeman energy -m.B = -0.1500000000E+01 Ha
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.534E-15; max= 15.394E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t17o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.07516 Average Vxc (hartree)= -0.14144
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.99968 -0.62328 -0.62328 -0.62328
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.07516 0.44729 0.44729 0.44729
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 1.74058788871820E+00
hartree : 1.20065641097090E+00
xc : -1.30059850363075E+00
Ewald energy : -3.54662184935089E+00
psp_core : 1.73973577808835E-01
local_psp : -3.78594644087041E+00
non_local_psp : 5.10527517172836E-02
total_energy : -5.46689616463683E+00
total_energy_eV : -1.48761810058695E+02
band_energy : -2.79434068258712E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.69053232E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.69053232E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.69053232E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.3800E+00 GPa]
- sigma(1 1)= -1.38000202E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.38000202E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.38000202E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 523, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t17o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -5.4668961646486 -5.47E+00 3.39E-17 3.48E-09 3.000
ETOT 2 -5.4668961646492 -5.96E-13 8.74E-20 4.71E-10 3.000
ETOT 3 -5.4668961646494 -1.83E-13 6.09E-17 5.55E-11 3.000
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.830E-13 < toldfe= 1.000E-07
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 3.0097E-02 at reduced coord. 0.0000 0.9259 0.9630
) Minimum= 8.4893E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.7406E+00
Spin up density [Ha/Bohr^3]
) Maximum= 2.1321E-02 at reduced coord. 0.9259 0.9630 0.9630
) Minimum= 8.4494E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.4362E+00
Spin down density [Ha/Bohr^3]
) Maximum= 9.8648E-03 at reduced coord. 0.0000 0.0000 0.9259
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 3.0441E-01
Magnetization (spin up - spin down) [Ha/Bohr^3]
) Maximum= 1.5311E-02 at reduced coord. 0.9259 0.9259 0.9630
) Minimum= 8.4094E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.1318E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
) Minimum= 2.1398E-01 at reduced coord. 0.0370 0.0000 0.0000
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.69020017E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.69020017E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.69020017E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -1.830E-13, res2: 5.553E-11, residm: 6.092E-17, diffor: null, }
etotal : -5.46689616E+00
entropy : 0.00000000E+00
fermie : 2.50998007E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.69020017E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.69020017E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.69020017E-05, ]
pressure_GPa: 1.3799E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 1.060848 0.457904 1.518753 0.602944
---------------------------------------------------------------------
Sum: 1.060848 0.457904 1.518753 0.602944
Total magnetization (from the atomic spheres): 0.602944
Total magnetization (exact up - dn): 3.000000
Collinear magnetization 0.3000000000E+01 (in # of spins, without 1/2 for magnetic moment)
Zeeman energy -m.B = -0.1500000000E+01 Ha
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.161E-18; max= 60.922E-18
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= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t17o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.25100 Average Vxc (hartree)= -0.14144
Magnetization (Bohr magneton)= 3.00000000E+00
Total spin up = 4.00000000E+00 Total spin down = 1.00000000E+00
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.99967 -0.62327 -0.62327 -0.62327
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.07516 0.44729 0.44729 0.44729
occupation numbers for kpt# 1
1.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 1.74058438926264E+00
hartree : 1.20065251746611E+00
xc : -1.30059695569034E+00
Ewald energy : -3.54662184935089E+00
psp_core : 1.73973577808835E-01
local_psp : -3.78594009509927E+00
non_local_psp : 5.10522509535481E-02
internal : -5.46689616464937E+00
'-kT*entropy' : -9.44077350995180E-18
total_energy : -5.46689616464937E+00
total_energy_eV : -1.48761810059036E+02
band_energy : -2.79433314253940E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.69020017E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.69020017E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.69020017E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.3799E+00 GPa]
- sigma(1 1)= -1.37990430E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.37990430E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.37990430E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.0326590295135 -5.033E+00 6.342E-03 5.003E+01
ETOT 2 -5.0625061399746 -2.985E-02 3.095E-04 4.831E+00
ETOT 3 -5.0646057565072 -2.100E-03 1.533E-04 1.134E+00
ETOT 4 -5.0646773617182 -7.161E-05 2.229E-04 2.388E-01
ETOT 5 -5.0646787151103 -1.353E-06 3.443E-05 3.515E-02
ETOT 6 -5.0646791710146 -4.559E-07 7.562E-05 1.158E-03
ETOT 7 -5.0646791869207 -1.591E-08 1.044E-05 4.827E-05
ETOT 8 -5.0646791872585 -3.378E-10 2.257E-05 1.151E-06
At SCF step 8, etot is converged :
for the second time, diff in etot= 3.378E-10 < toldfe= 1.000E-07
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259
) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074
Integrated= 1.7097E+00
x component of magnetization [Ha/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.6296 0.9630 0.9630
) Minimum= -1.1198E-07 at reduced coord. 0.9259 0.9630 0.0000
Integrated= -4.9070E-06
y component of magnetization [Ha/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.7407 0.9630 0.9630
) Minimum= -3.4718E-08 at reduced coord. 0.9630 0.0370 0.0741
Integrated= -1.0383E-06
z component of magnetization [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259
) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074
Integrated= 1.7097E+00
Magnetization (absolute value) [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259
) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074
Integrated= 1.7097E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 1.0000E+00 at reduced coord. 0.9630 0.9630 0.9630
) Minimum= 1.0000E+00 at reduced coord. 0.4815 0.5185 0.3704
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.51150961E-05 sigma(3 2)= -3.57657125E-10
sigma(2 2)= -1.51151853E-05 sigma(3 1)= -5.13077896E-10
sigma(3 3)= -1.51148880E-05 sigma(2 1)= 8.22177418E-11
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -3.378E-10, res2: 1.151E-06, residm: 2.257E-05, diffor: null, }
etotal : -5.06467919E+00
entropy : 0.00000000E+00
fermie : -5.57410059E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.51150961E-05, 8.22177418E-11, -5.13077896E-10, ]
- [ 8.22177418E-11, -1.51151853E-05, -3.57657125E-10, ]
- [ -5.13077896E-10, -3.57657125E-10, -1.51148880E-05, ]
pressure_GPa: 4.4470E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 1.275229 -0.000005 -0.000001 1.275229
---------------------------------------------------------------------
Total magnetization (spheres) -0.000005 -0.000001 1.275229
Total magnetization (exact) -0.000011 -0.000003 5.000000
Magnetization vector -0.1118867224E-04 -0.3315378334E-05 0.5000000000E+01 (in # of spins, without 1/2 for magnetic moment)
Zeeman energy -m.B = -0.2500000000E+01 Ha
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.211E-07; max= 22.569E-06
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 1.1598E-07; max dE/dt= 1.8698E-07; dE/dt below (all hartree)
1 -0.000000043315 0.000000186982 0.000000059283
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 4.332E-09 -1.870E-08 -5.928E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.227E-07 -9.615E-07 -3.048E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t17o_DS21_EIG
Fermi (or HOMO) energy (hartree) = -0.55741 Average Vxc (hartree)= -0.15719
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.12119 -0.71095 -0.71095 -0.71095 -0.55741 -0.45727 -0.45727 -0.33343
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 1.70968172934163E+00
hartree : 7.76011736136732E-01
xc : -1.24408282923225E+00
Ewald energy : -3.54662184935089E+00
psp_core : 1.73973577808835E-01
local_psp : -3.06245588393369E+00
non_local_psp : 1.28814331971138E-01
total_energy : -5.06467918725850E+00
total_energy_eV : -1.37816929492244E+02
band_energy : -3.81144852326774E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.51150961E-05 sigma(3 2)= -3.57657125E-10
sigma(2 2)= -1.51151853E-05 sigma(3 1)= -5.13077896E-10
sigma(3 3)= -1.51148880E-05 sigma(2 1)= 8.22177418E-11
-Cartesian components of stress tensor (GPa) [Pressure= 4.4470E-01 GPa]
- sigma(1 1)= -4.44701405E-01 sigma(3 2)= -1.05226341E-05
- sigma(2 2)= -4.44704031E-01 sigma(3 1)= -1.50952703E-05
- sigma(3 3)= -4.44695283E-01 sigma(2 1)= 2.41892907E-06
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t17o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.0646811711824 -5.065E+00 6.697E-06 1.136E-08
ETOT 2 -5.0646811711836 -1.152E-12 1.987E-06 3.931E-09
ETOT 3 -5.0646811711839 -3.118E-13 2.363E-07 4.068E-10
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.118E-13 < toldfe= 1.000E-07
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370
) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.7097E+00
x component of magnetization [Ha/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.9630 0.9630 0.9630
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00
y component of magnetization [Ha/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.9630 0.9630 0.9630
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00
z component of magnetization [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370
) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.7097E+00
Magnetization (absolute value) [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370
) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.7097E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 1.0000E+00 at reduced coord. 0.9630 0.9630 0.9630
) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.51302582E-05 sigma(3 2)= 1.14048744E-11
sigma(2 2)= -1.51302582E-05 sigma(3 1)= 9.94794096E-12
sigma(3 3)= -1.51302595E-05 sigma(2 1)= -5.44716590E-12
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -3.118E-13, res2: 4.068E-10, residm: 2.363E-07, diffor: null, }
etotal : -5.06468117E+00
entropy : 0.00000000E+00
fermie : -5.08634381E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.51302582E-05, -5.44716590E-12, 9.94794096E-12, ]
- [ -5.44716590E-12, -1.51302582E-05, 1.14048744E-11, ]
- [ 9.94794096E-12, 1.14048744E-11, -1.51302595E-05, ]
pressure_GPa: 4.4515E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 1.275219 -0.000000 -0.000000 1.275219
---------------------------------------------------------------------
Total magnetization (spheres) -0.000000 -0.000000 1.275219
Total magnetization (exact) -0.000001 -0.000000 5.000000
Magnetization vector -0.5502842367E-06 -0.1608271688E-06 0.5000000000E+01 (in # of spins, without 1/2 for magnetic moment)
Zeeman energy -m.B = -0.2500000000E+01 Ha
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.539E-09; max= 23.631E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 9.7413E-09; max dE/dt= 1.2996E-08; dE/dt below (all hartree)
1 -0.000000008211 0.000000012996 -0.000000006954
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 8.211E-10 -1.300E-09 6.954E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.222E-08 -6.683E-08 3.576E-08 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t17o_DS22_EIG
Fermi (or HOMO) energy (hartree) = -0.50863 Average Vxc (hartree)= -0.15719
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.12119 -0.71095 -0.71095 -0.71095 -0.55741 -0.45727 -0.45727 -0.33353
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 0.99972 0.00014 0.00014 0.00000
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 1.70972013193471E+00
hartree : 7.76038005514756E-01
xc : -1.24408985199286E+00
Ewald energy : -3.54662184935089E+00
psp_core : 1.73973577808835E-01
local_psp : -3.06248929686455E+00
non_local_psp : 1.28818282212524E-01
internal : -5.06465100073749E+00
'-kT*entropy' : -3.01704464175930E-05
total_energy : -5.06468117118391E+00
total_energy_eV : -1.37816983477600E+02
band_energy : -3.81141886083962E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.51302582E-05 sigma(3 2)= 1.14048744E-11
sigma(2 2)= -1.51302582E-05 sigma(3 1)= 9.94794096E-12
sigma(3 3)= -1.51302595E-05 sigma(2 1)= -5.44716590E-12
-Cartesian components of stress tensor (GPa) [Pressure= 4.4515E-01 GPa]
- sigma(1 1)= -4.45147491E-01 sigma(3 2)= 3.35542933E-07
- sigma(2 2)= -4.45147490E-01 sigma(3 1)= 2.92678479E-07
- sigma(3 3)= -4.45147528E-01 sigma(2 1)= -1.60261127E-07
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.0326590295135 -5.033E+00 6.342E-03 5.003E+01
ETOT 2 -5.0625061399746 -2.985E-02 3.095E-04 4.831E+00
ETOT 3 -5.0646057565072 -2.100E-03 1.533E-04 1.134E+00
ETOT 4 -5.0646773617182 -7.161E-05 2.229E-04 2.388E-01
ETOT 5 -5.0646787151103 -1.353E-06 3.443E-05 3.515E-02
ETOT 6 -5.0646791710146 -4.559E-07 7.562E-05 1.158E-03
ETOT 7 -5.0646791869207 -1.591E-08 1.044E-05 4.827E-05
ETOT 8 -5.0646791872585 -3.378E-10 2.257E-05 1.151E-06
At SCF step 8, etot is converged :
for the second time, diff in etot= 3.378E-10 < toldfe= 1.000E-07
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259
) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074
Integrated= 1.7097E+00
x component of magnetization [Ha/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.6296 0.9630 0.9630
) Minimum= -1.1198E-07 at reduced coord. 0.9259 0.9630 0.0000
Integrated= -4.9070E-06
y component of magnetization [Ha/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.7407 0.9630 0.9630
) Minimum= -3.4718E-08 at reduced coord. 0.9630 0.0370 0.0741
Integrated= -1.0383E-06
z component of magnetization [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259
) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074
Integrated= 1.7097E+00
Magnetization (absolute value) [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259
) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074
Integrated= 1.7097E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 1.0000E+00 at reduced coord. 0.9630 0.9630 0.9630
) Minimum= 1.0000E+00 at reduced coord. 0.4815 0.5185 0.3704
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.51150961E-05 sigma(3 2)= -3.57657125E-10
sigma(2 2)= -1.51151853E-05 sigma(3 1)= -5.13077896E-10
sigma(3 3)= -1.51148880E-05 sigma(2 1)= 8.22177418E-11
--- !ResultsGS
iteration_state: {dtset: 31, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -3.378E-10, res2: 1.151E-06, residm: 2.257E-05, diffor: null, }
etotal : -5.06467919E+00
entropy : 0.00000000E+00
fermie : -5.57410059E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.51150961E-05, 8.22177418E-11, -5.13077896E-10, ]
- [ 8.22177418E-11, -1.51151853E-05, -3.57657125E-10, ]
- [ -5.13077896E-10, -3.57657125E-10, -1.51148880E-05, ]
pressure_GPa: 4.4470E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 1.275229 -0.000005 -0.000001 1.275229
---------------------------------------------------------------------
Total magnetization (spheres) -0.000005 -0.000001 1.275229
Total magnetization (exact) -0.000011 -0.000003 5.000000
Magnetization vector -0.1118867224E-04 -0.3315378334E-05 0.5000000000E+01 (in # of spins, without 1/2 for magnetic moment)
Zeeman energy -m.B = -0.2500000000E+01 Ha
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.211E-07; max= 22.569E-06
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 1.1598E-07; max dE/dt= 1.8698E-07; dE/dt below (all hartree)
1 -0.000000043315 0.000000186982 0.000000059283
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 4.332E-09 -1.870E-08 -5.928E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 2.227E-07 -9.615E-07 -3.048E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t17o_DS31_EIG
Fermi (or HOMO) energy (hartree) = -0.55741 Average Vxc (hartree)= -0.15719
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.12119 -0.71095 -0.71095 -0.71095 -0.55741 -0.45727 -0.45727 -0.33343
--- !EnergyTerms
iteration_state : {dtset: 31, }
comment : Components of total free energy in Hartree
kinetic : 1.70968172934163E+00
hartree : 7.76011736136732E-01
xc : -1.24408282923225E+00
Ewald energy : -3.54662184935089E+00
psp_core : 1.73973577808835E-01
local_psp : -3.06245588393369E+00
non_local_psp : 1.28814331971138E-01
total_energy : -5.06467918725850E+00
total_energy_eV : -1.37816929492244E+02
band_energy : -3.81144852326774E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.51150961E-05 sigma(3 2)= -3.57657125E-10
sigma(2 2)= -1.51151853E-05 sigma(3 1)= -5.13077896E-10
sigma(3 3)= -1.51148880E-05 sigma(2 1)= 8.22177418E-11
-Cartesian components of stress tensor (GPa) [Pressure= 4.4470E-01 GPa]
- sigma(1 1)= -4.44701405E-01 sigma(3 2)= -1.05226341E-05
- sigma(2 2)= -4.44704031E-01 sigma(3 1)= -1.50952703E-05
- sigma(3 3)= -4.44695283E-01 sigma(2 1)= 2.41892907E-06
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t17o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.0646811711824 -5.065E+00 6.697E-06 1.136E-08
ETOT 2 -5.0646811711836 -1.152E-12 1.987E-06 3.931E-09
ETOT 3 -5.0646811711839 -3.118E-13 2.363E-07 4.068E-10
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.118E-13 < toldfe= 1.000E-07
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370
) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.7097E+00
x component of magnetization [Ha/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.9630 0.9630 0.9630
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00
y component of magnetization [Ha/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.9630 0.9630 0.9630
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00
z component of magnetization [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370
) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.7097E+00
Magnetization (absolute value) [Ha/Bohr^3]
) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370
) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074
Integrated= 1.7097E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 1.0000E+00 at reduced coord. 0.9630 0.9630 0.9630
) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.51302582E-05 sigma(3 2)= 1.14048744E-11
sigma(2 2)= -1.51302582E-05 sigma(3 1)= 9.94794096E-12
sigma(3 3)= -1.51302595E-05 sigma(2 1)= -5.44716590E-12
--- !ResultsGS
iteration_state: {dtset: 32, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -3.118E-13, res2: 4.068E-10, residm: 2.363E-07, diffor: null, }
etotal : -5.06468117E+00
entropy : 0.00000000E+00
fermie : -5.08634381E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.51302582E-05, -5.44716590E-12, 9.94794096E-12, ]
- [ -5.44716590E-12, -1.51302582E-05, 1.14048744E-11, ]
- [ 9.94794096E-12, 1.14048744E-11, -1.51302595E-05, ]
pressure_GPa: 4.4515E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 1.275219 -0.000000 -0.000000 1.275219
---------------------------------------------------------------------
Total magnetization (spheres) -0.000000 -0.000000 1.275219
Total magnetization (exact) -0.000001 -0.000000 5.000000
Magnetization vector -0.5502842367E-06 -0.1608271688E-06 0.5000000000E+01 (in # of spins, without 1/2 for magnetic moment)
Zeeman energy -m.B = -0.2500000000E+01 Ha
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.539E-09; max= 23.631E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 9.7413E-09; max dE/dt= 1.2996E-08; dE/dt below (all hartree)
1 -0.000000008211 0.000000012996 -0.000000006954
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 8.211E-10 -1.300E-09 6.954E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 4.222E-08 -6.683E-08 3.576E-08 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t17o_DS32_EIG
Fermi (or HOMO) energy (hartree) = -0.50863 Average Vxc (hartree)= -0.15719
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.12119 -0.71095 -0.71095 -0.71095 -0.55741 -0.45727 -0.45727 -0.33353
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 0.99972 0.00014 0.00014 0.00000
--- !EnergyTerms
iteration_state : {dtset: 32, }
comment : Components of total free energy in Hartree
kinetic : 1.70972013193471E+00
hartree : 7.76038005514756E-01
xc : -1.24408985199286E+00
Ewald energy : -3.54662184935089E+00
psp_core : 1.73973577808835E-01
local_psp : -3.06248929686455E+00
non_local_psp : 1.28818282212524E-01
internal : -5.06465100073749E+00
'-kT*entropy' : -3.01704464175930E-05
total_energy : -5.06468117118391E+00
total_energy_eV : -1.37816983477600E+02
band_energy : -3.81141886083962E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.51302582E-05 sigma(3 2)= 1.14048744E-11
sigma(2 2)= -1.51302582E-05 sigma(3 1)= 9.94794096E-12
sigma(3 3)= -1.51302595E-05 sigma(2 1)= -5.44716590E-12
-Cartesian components of stress tensor (GPa) [Pressure= 4.4515E-01 GPa]
- sigma(1 1)= -4.45147491E-01 sigma(3 2)= 3.35542933E-07
- sigma(2 2)= -4.45147490E-01 sigma(3 1)= 2.92678479E-07
- sigma(3 3)= -4.45147528E-01 sigma(2 1)= -1.60261127E-07
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 2.08980370E+02
bs_loband11 0 0
bs_loband12 0 0
bs_loband21 0
bs_loband22 0
bs_loband31 0
bs_loband32 0
ecut 8.00000000E+00 Hartree
etotal11 -5.4668961646E+00
etotal12 -5.4668961646E+00
etotal21 -5.0646791873E+00
etotal22 -5.0646811712E+00
etotal31 -5.0646791873E+00
etotal32 -5.0646811712E+00
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk11 0
getwfk12 -1
getwfk21 0
getwfk22 -1
getwfk31 0
getwfk32 -1
istwfk11 2
istwfk12 2
istwfk21 1
istwfk22 1
istwfk31 1
istwfk32 1
jdtset 11 12 21 22 31 32
kptopt 0
P mkmem 1
natom 1
nband11 4 4
nband12 4
nband21 8
nband22 8
nband31 8
nband32 8
ndtset 6
ngfft 27 27 27
nkpt 1
nspden11 2
nspden12 2
nspden21 4
nspden22 4
nspden31 4
nspden32 4
nspinor11 1
nspinor12 1
nspinor21 2
nspinor22 2
nspinor31 2
nspinor32 2
nsppol11 2
nsppol12 2
nsppol21 1
nsppol22 1
nsppol31 1
nsppol32 1
nstep 20
nsym11 48
nsym12 48
nsym21 1
nsym22 1
nsym31 1
nsym32 1
ntypat 1
occ11 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000
occ12 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000
occ21 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
occ22 1.000000 1.000000 1.000000 1.000000 0.999719 0.000141
0.000141 0.000000
occ31 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
occ32 1.000000 1.000000 1.000000 1.000000 0.999719 0.000141
0.000141 0.000000
occopt11 2
occopt12 7
occopt21 2
occopt22 7
occopt31 2
occopt32 7
prtkden 1
so_psp 0
spgroup11 221
spgroup12 221
spgroup21 1
spgroup22 1
spgroup31 1
spgroup32 1
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
strten11 -4.6905323187E-05 -4.6905323187E-05 -4.6905323187E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 -4.6902001701E-05 -4.6902001701E-05 -4.6902001701E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 -1.5115096084E-05 -1.5115185337E-05 -1.5114887993E-05
-3.5765712467E-10 -5.1307789618E-10 8.2217741792E-11
strten22 -1.5130258233E-05 -1.5130258195E-05 -1.5130259492E-05
1.1404874409E-11 9.9479409648E-12 -5.4471659015E-12
strten31 -1.5115096084E-05 -1.5115185337E-05 -1.5114887993E-05
-3.5765712467E-10 -5.1307789618E-10 8.2217741792E-11
strten32 -1.5130258233E-05 -1.5130258195E-05 -1.5130259492E-05
1.1404874409E-11 9.9479409648E-12 -5.4471659015E-12
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm12 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm21 1
symafm22 1
symafm31 1
symafm32 1
symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
symrel21 1 0 0 0 1 0 0 0 1
symrel22 1 0 0 0 1 0 0 0 1
symrel31 1 0 0 0 1 0 0 0 1
symrel32 1 0 0 0 1 0 0 0 1
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000
tnons31 0.0000000 0.0000000 0.0000000
tnons32 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-07 Hartree
tsmear11 1.00000000E-02 Hartree
tsmear12 2.00000000E-02 Hartree
tsmear21 1.00000000E-02 Hartree
tsmear22 2.00000000E-02 Hartree
tsmear31 1.00000000E-02 Hartree
tsmear32 2.00000000E-02 Hartree
typat 1
usekden 1
zeemanfield 0.00000000E+00 0.00000000E+00 1.00000000E+00
znucl 83.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 3.8 wall= 5.7
================================================================================
Calculation completed.
.Delivered 25 WARNINGs and 22 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.8 wall= 5.7
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