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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_t20/t20.abi
- output file -> t20.abo
- root for input files -> t20i
- root for output files -> t20o
DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 74 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.358 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 21 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 15
mpw = 77 nfft = 1728 nkpt = 15
================================================================================
P This job should need less than 1.225 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.072 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 22 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 15
mpw = 77 nfft = 1728 nkpt = 15
================================================================================
P This job should need less than 1.225 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.072 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 23 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 15
mpw = 77 nfft = 1728 nkpt = 15
================================================================================
P This job should need less than 1.225 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.072 Mbytes ; DEN or POT disk file : 0.015 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 1.0616530850E+01 1.0616530850E+01 1.0616530850E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt11 0
berryopt21 -1
berryopt22 -1
berryopt23 -1
berrystep11 1
berrystep21 5
berrystep22 5
berrystep23 5
chksymbreak 0
ecut 3.00000000E+00 Hartree
- fftalg 512
getden11 0
getden21 11
getden22 11
getden23 11
getwfk11 0
getwfk21 11
getwfk22 11
getwfk23 11
iscf11 7
iscf21 -2
iscf22 -2
iscf23 -2
jdtset 11 21 22 23
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
-1.25000000E-01 0.00000000E+00 5.00000000E-01
-1.25000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-3.75000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
-1.25000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 2.50000000E-01 2.50000000E-01
-3.75000000E-01 2.50000000E-01 -2.50000000E-01
-1.25000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt22 0.00000000E+00 -1.25000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -1.25000000E-01 0.00000000E+00
2.50000000E-01 -1.25000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
2.50000000E-01 3.75000000E-01 2.50000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-2.50000000E-01 -1.25000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt23 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
0.00000000E+00 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
kptrlatt11 2 -2 2 -2 2 2 -2 -2 2
kptrlatt21 0 0 4 0 4 0 -4 2 2
kptrlatt22 4 0 0 0 0 4 2 -4 2
kptrlatt23 4 0 0 0 4 0 -2 -2 4
kptrlen11 2.12330617E+01
kptrlen21 2.60050834E+01
kptrlen22 2.60050834E+01
kptrlen23 2.60050834E+01
P mkmem11 2
P mkmem21 15
P mkmem22 15
P mkmem23 15
natom 2
nband11 5
nband21 4
nband22 4
nband23 4
ndtset 4
ngfft 12 12 12
nkpt11 2
nkpt21 15
nkpt22 15
nkpt23 15
nstep 100
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000
rfdir11 1 1 1
rfdir21 1 0 0
rfdir22 0 1 0
rfdir23 0 0 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk11 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk21 1.00000000E+00 1.45436974E-18 5.00000000E-01
shiftk22 1.45436974E-18 1.00000000E+00 5.00000000E-01
shiftk23 7.27184869E-19 7.27184869E-19 5.00000000E-01
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
toldfe11 1.00000000E-12 Hartree
toldfe21 0.00000000E+00 Hartree
toldfe22 0.00000000E+00 Hartree
toldfe23 0.00000000E+00 Hartree
tolwfr11 0.00000000E+00
tolwfr21 1.00000000E-22
tolwfr22 1.00000000E-22
tolwfr23 1.00000000E-22
typat 1 2
wtk11 0.75000 0.25000
wtk21 0.03125 0.03125 0.12500 0.09375 0.03125 0.18750
0.09375 0.06250 0.03125 0.06250 0.06250 0.03125
0.06250 0.03125 0.06250
wtk22 0.03125 0.03125 0.12500 0.09375 0.03125 0.18750
0.09375 0.06250 0.03125 0.06250 0.06250 0.03125
0.06250 0.03125 0.06250
wtk23 0.18750 0.03125 0.06250 0.06250 0.09375 0.06250
0.03125 0.09375 0.12500 0.03125 0.06250 0.03125
0.03125 0.06250 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4045065400E+00 1.4045065400E+00 1.4045065400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6541327125E+00 2.6541327125E+00 2.6541327125E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
- 13.00000 3.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
pspatm : epsatm= 0.22155260
--- l ekb(1:nproj) -->
0 2.540658
1 1.353815
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
- 33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
pspatm : epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed
2.19418814E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 72.500 72.452
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.088993844650 -1.009E+01 1.111E-02 1.219E+00
ETOT 2 -10.094201850272 -5.208E-03 7.095E-08 3.515E-02
ETOT 3 -10.094342566204 -1.407E-04 4.453E-06 3.277E-03
ETOT 4 -10.094352263492 -9.697E-06 1.648E-07 1.116E-04
ETOT 5 -10.094352443076 -1.796E-07 2.905E-09 1.029E-06
ETOT 6 -10.094352445013 -1.937E-09 3.379E-11 2.127E-08
ETOT 7 -10.094352445042 -2.914E-11 4.666E-13 6.124E-10
ETOT 8 -10.094352445043 -1.313E-12 2.924E-14 3.325E-12
ETOT 9 -10.094352445043 -8.882E-15 4.354E-16 4.787E-14
ETOT 10 -10.094352445043 2.309E-14 5.157E-18 1.449E-17
At SCF step 10, etot is converged :
for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-12
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50331248E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.50331248E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50331248E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3082654, 5.3082654, ]
- [ 5.3082654, 0.0000000, 5.3082654, ]
- [ 5.3082654, 5.3082654, 0.0000000, ]
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9914923E+02
convergence: {deltae: 2.309E-14, res2: 1.449E-17, residm: 5.157E-18, diffor: null, }
etotal : -1.00943524E+01
entropy : 0.00000000E+00
fermie : 7.12761064E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.50331248E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.50331248E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.50331248E-04, ]
pressure_GPa: -7.3650E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -6.81128804E-32, -6.81128804E-32, 6.81128804E-32, ]
- [ 6.81128804E-32, 6.81128804E-32, -6.81128804E-32, ]
force_length_stats: {min: 1.17974970E-31, max: 1.17974970E-31, mean: 1.17974970E-31, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89333187
2 2.00000 2.50527590
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.872E-19; max= 51.566E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 5.9043E-31; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654002815 1.40450654002815 1.40450654002815
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 6.8112880E-32 6.8112880E-32 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 3.5025048E-30 3.5025048E-30 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
= 5.618026160113 5.618026160113 5.618026160113 angstroms
prteigrs : about to open file t20o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.07128 Average Vxc (hartree)= -0.34434
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.28593 -0.09851 -0.01560 0.02645 0.17585
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 2.92740821510645E+00
hartree : 7.97512420600950E-01
xc : -4.34129937169317E+00
Ewald energy : -8.47467935444799E+00
psp_core : 7.33476114489264E-01
local_psp : -2.38281143523831E+00
non_local_psp : 6.46040966139353E-01
total_energy : -1.00943524450434E+01
total_energy_eV : -2.74681299200207E+02
band_energy : -6.71396043977732E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.50331248E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.50331248E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.50331248E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.3650E+00 GPa]
- sigma(1 1)= 7.36499835E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.36499835E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.36499835E+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: 2, nkpt: 15, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
mkfilename : getden/=0, take file _DEN 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)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t20o_DS11_WFK
initberry: for direction 1, nkstr = 4, nstr = 16
initberry: for direction 2, nkstr = 0, nstr = 0
initberry: for direction 3, nkstr = 0, nstr = 0
================================================================================
prteigrs : about to open file t20o_DS21_EIG
Non-SCF case, kpt 1 ( -0.12500 0.00000 0.00000), residuals and eigenvalues=
4.19E-23 5.37E-23 6.79E-25 6.79E-25
-3.4376E-01 3.7508E-02 8.4274E-02 8.4274E-02
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
-0.02355 0.02355 0.02355 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 4
Summary of the results for istep = 1
Electronic Berry phase 3.530187466E-03
Ionic phase -7.500000000E-01
Total phase -7.464698125E-01
Remapping in [-1,1] -7.464698125E-01
Polarization -1.529489012E-02 (a.u. of charge)/bohr^2
Polarization -8.750934899E-01 C/m^2
berryphase_new: for direction 1 and istep 2, nkstr = 2, nstr = 32
Summary of the results for istep = 2
Electronic Berry phase -4.691093168E-04
Ionic phase -7.500000000E-01
Total phase -7.504691093E-01
Remapping in [-1,1] -7.504691093E-01
Polarization -1.537683423E-02 (a.u. of charge)/bohr^2
Polarization -8.797819026E-01 C/m^2
berryphase_new: for direction 1 and istep 3, nkstr = 4, nstr = 16
Summary of the results for istep = 3
Electronic Berry phase -7.456450565E-04
Ionic phase -7.500000000E-01
Total phase -7.507456451E-01
Remapping in [-1,1] -7.507456451E-01
Polarization -1.538250034E-02 (a.u. of charge)/bohr^2
Polarization -8.801060880E-01 C/m^2
berryphase_new: for direction 1 and istep 4, nkstr = 1, nstr = 64
Summary of the results for istep = 4
Electronic Berry phase -9.225186931E-04
Ionic phase -7.500000000E-01
Total phase -7.509225187E-01
Remapping in [-1,1] -7.509225187E-01
Polarization -1.538612442E-02 (a.u. of charge)/bohr^2
Polarization -8.803134386E-01 C/m^2
berryphase_new: for direction 1 and istep 5, nkstr = 4, nstr = 16
Summary of the results for istep = 5
Electronic Berry phase -2.536464907E-03
Ionic phase -7.500000000E-01
Total phase -7.525364649E-01
Remapping in [-1,1] -7.525364649E-01
Polarization -1.541919358E-02 (a.u. of charge)/bohr^2
Polarization -8.822054828E-01 C/m^2
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3082654, 5.3082654, ]
- [ 5.3082654, 0.0000000, 5.3082654, ]
- [ 5.3082654, 5.3082654, 0.0000000, ]
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9914923E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.764E-23, diffor: 0.000E+00, }
etotal : -1.00943524E+01
entropy : 0.00000000E+00
fermie : 7.12761064E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89333187
2 2.00000 2.50527590
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.584E-24; max= 97.645E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654002815 1.40450654002815 1.40450654002815
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
= 5.618026160113 5.618026160113 5.618026160113 angstroms
prteigrs : about to open file t20o_DS21_EIG
Eigenvalues (hartree) for nkpt= 15 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.34376 0.03751 0.08427 0.08427
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 2, nkpt: 15, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
mkfilename : getden/=0, take file _DEN 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)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t20o_DS11_WFK
initberry: for direction 1, nkstr = 0, nstr = 0
initberry: for direction 2, nkstr = 4, nstr = 16
initberry: for direction 3, nkstr = 0, nstr = 0
================================================================================
prteigrs : about to open file t20o_DS22_EIG
Non-SCF case, kpt 1 ( 0.00000 -0.12500 0.00000), residuals and eigenvalues=
4.19E-23 5.37E-23 6.79E-25 6.79E-25
-3.4376E-01 3.7508E-02 8.4274E-02 8.4274E-02
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.25000 0.00000 (in reduced coordinates)
0.02355 -0.02355 0.02355 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 4
Summary of the results for istep = 1
Electronic Berry phase 3.530187468E-03
Ionic phase -7.500000000E-01
Total phase -7.464698125E-01
Remapping in [-1,1] -7.464698125E-01
Polarization -1.529489012E-02 (a.u. of charge)/bohr^2
Polarization -8.750934899E-01 C/m^2
berryphase_new: for direction 2 and istep 2, nkstr = 2, nstr = 32
Summary of the results for istep = 2
Electronic Berry phase -4.691093150E-04
Ionic phase -7.500000000E-01
Total phase -7.504691093E-01
Remapping in [-1,1] -7.504691093E-01
Polarization -1.537683423E-02 (a.u. of charge)/bohr^2
Polarization -8.797819026E-01 C/m^2
berryphase_new: for direction 2 and istep 3, nkstr = 4, nstr = 16
Summary of the results for istep = 3
Electronic Berry phase -7.456450547E-04
Ionic phase -7.500000000E-01
Total phase -7.507456451E-01
Remapping in [-1,1] -7.507456451E-01
Polarization -1.538250034E-02 (a.u. of charge)/bohr^2
Polarization -8.801060880E-01 C/m^2
berryphase_new: for direction 2 and istep 4, nkstr = 1, nstr = 64
Summary of the results for istep = 4
Electronic Berry phase -9.225186914E-04
Ionic phase -7.500000000E-01
Total phase -7.509225187E-01
Remapping in [-1,1] -7.509225187E-01
Polarization -1.538612442E-02 (a.u. of charge)/bohr^2
Polarization -8.803134386E-01 C/m^2
berryphase_new: for direction 2 and istep 5, nkstr = 4, nstr = 16
Summary of the results for istep = 5
Electronic Berry phase -2.536464905E-03
Ionic phase -7.500000000E-01
Total phase -7.525364649E-01
Remapping in [-1,1] -7.525364649E-01
Polarization -1.541919358E-02 (a.u. of charge)/bohr^2
Polarization -8.822054828E-01 C/m^2
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3082654, 5.3082654, ]
- [ 5.3082654, 0.0000000, 5.3082654, ]
- [ 5.3082654, 5.3082654, 0.0000000, ]
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9914923E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.856E-23, diffor: 0.000E+00, }
etotal : -1.00943524E+01
entropy : 0.00000000E+00
fermie : 7.12761064E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89333187
2 2.00000 2.50527590
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.026E-24; max= 98.562E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654002815 1.40450654002815 1.40450654002815
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
= 5.618026160113 5.618026160113 5.618026160113 angstroms
prteigrs : about to open file t20o_DS22_EIG
Eigenvalues (hartree) for nkpt= 15 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 -0.1250 0.0000 (reduced coord)
-0.34376 0.03751 0.08427 0.08427
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 2, nkpt: 15, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
mkfilename : getden/=0, take file _DEN 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)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t20o_DS11_WFK
initberry: for direction 1, nkstr = 0, nstr = 0
initberry: for direction 2, nkstr = 0, nstr = 0
initberry: for direction 3, nkstr = 4, nstr = 16
================================================================================
prteigrs : about to open file t20o_DS23_EIG
Non-SCF case, kpt 1 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
2.99E-25 1.61E-25 1.55E-24 2.30E-23
-2.8593E-01 -9.8508E-02 -1.5603E-02 2.6445E-02
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.25000 (in reduced coordinates)
0.02355 0.02355 -0.02355 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 4
Summary of the results for istep = 1
Electronic Berry phase 3.530187468E-03
Ionic phase -7.500000000E-01
Total phase -7.464698125E-01
Remapping in [-1,1] -7.464698125E-01
Polarization -1.529489012E-02 (a.u. of charge)/bohr^2
Polarization -8.750934899E-01 C/m^2
berryphase_new: for direction 3 and istep 2, nkstr = 2, nstr = 32
Summary of the results for istep = 2
Electronic Berry phase -4.691093144E-04
Ionic phase -7.500000000E-01
Total phase -7.504691093E-01
Remapping in [-1,1] -7.504691093E-01
Polarization -1.537683423E-02 (a.u. of charge)/bohr^2
Polarization -8.797819026E-01 C/m^2
berryphase_new: for direction 3 and istep 3, nkstr = 4, nstr = 16
Summary of the results for istep = 3
Electronic Berry phase -7.456450540E-04
Ionic phase -7.500000000E-01
Total phase -7.507456451E-01
Remapping in [-1,1] -7.507456451E-01
Polarization -1.538250034E-02 (a.u. of charge)/bohr^2
Polarization -8.801060880E-01 C/m^2
berryphase_new: for direction 3 and istep 4, nkstr = 1, nstr = 64
Summary of the results for istep = 4
Electronic Berry phase -9.225186907E-04
Ionic phase -7.500000000E-01
Total phase -7.509225187E-01
Remapping in [-1,1] -7.509225187E-01
Polarization -1.538612442E-02 (a.u. of charge)/bohr^2
Polarization -8.803134386E-01 C/m^2
berryphase_new: for direction 3 and istep 5, nkstr = 4, nstr = 16
Summary of the results for istep = 5
Electronic Berry phase -2.536464905E-03
Ionic phase -7.500000000E-01
Total phase -7.525364649E-01
Remapping in [-1,1] -7.525364649E-01
Polarization -1.541919358E-02 (a.u. of charge)/bohr^2
Polarization -8.822054828E-01 C/m^2
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3082654, 5.3082654, ]
- [ 5.3082654, 0.0000000, 5.3082654, ]
- [ 5.3082654, 5.3082654, 0.0000000, ]
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9914923E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.764E-23, diffor: 0.000E+00, }
etotal : -1.00943524E+01
entropy : 0.00000000E+00
fermie : 7.12761064E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89333187
2 2.00000 2.50527590
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.610E-24; max= 97.645E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654002815 1.40450654002815 1.40450654002815
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
= 5.618026160113 5.618026160113 5.618026160113 angstroms
prteigrs : about to open file t20o_DS23_EIG
Eigenvalues (hartree) for nkpt= 15 k points:
kpt# 1, nband= 4, wtk= 0.18750, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.28593 -0.09851 -0.01560 0.02645
prteigrs : prtvol=0 or 1, do not print more k-points.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0616530850E+01 1.0616530850E+01 1.0616530850E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt11 0
berryopt21 -1
berryopt22 -1
berryopt23 -1
berrystep11 1
berrystep21 5
berrystep22 5
berrystep23 5
chksymbreak 0
ecut 3.00000000E+00 Hartree
etotal11 -1.0094352445E+01
fcart11 -6.8112880438E-32 -6.8112880438E-32 6.8112880438E-32
6.8112880438E-32 6.8112880438E-32 -6.8112880438E-32
- fftalg 512
getden11 0
getden21 11
getden22 11
getden23 11
getwfk11 0
getwfk21 11
getwfk22 11
getwfk23 11
iscf11 7
iscf21 -2
iscf22 -2
iscf23 -2
jdtset 11 21 22 23
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
-1.25000000E-01 0.00000000E+00 5.00000000E-01
-1.25000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-3.75000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
-1.25000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 2.50000000E-01 2.50000000E-01
-3.75000000E-01 2.50000000E-01 -2.50000000E-01
-1.25000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt22 0.00000000E+00 -1.25000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -1.25000000E-01 0.00000000E+00
2.50000000E-01 -1.25000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
2.50000000E-01 3.75000000E-01 2.50000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-2.50000000E-01 -1.25000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt23 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
0.00000000E+00 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
kptrlatt11 2 -2 2 -2 2 2 -2 -2 2
kptrlatt21 0 0 4 0 4 0 -4 2 2
kptrlatt22 4 0 0 0 0 4 2 -4 2
kptrlatt23 4 0 0 0 4 0 -2 -2 4
kptrlen11 2.12330617E+01
kptrlen21 2.60050834E+01
kptrlen22 2.60050834E+01
kptrlen23 2.60050834E+01
P mkmem11 2
P mkmem21 15
P mkmem22 15
P mkmem23 15
natom 2
nband11 5
nband21 4
nband22 4
nband23 4
ndtset 4
ngfft 12 12 12
nkpt11 2
nkpt21 15
nkpt22 15
nkpt23 15
nstep 100
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000
rfdir11 1 1 1
rfdir21 1 0 0
rfdir22 0 1 0
rfdir23 0 0 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk11 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk21 1.00000000E+00 1.45436974E-18 5.00000000E-01
shiftk22 1.45436974E-18 1.00000000E+00 5.00000000E-01
shiftk23 7.27184869E-19 7.27184869E-19 5.00000000E-01
spgroup 216
strten11 2.5033124785E-04 2.5033124785E-04 2.5033124785E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
toldfe11 1.00000000E-12 Hartree
toldfe21 0.00000000E+00 Hartree
toldfe22 0.00000000E+00 Hartree
toldfe23 0.00000000E+00 Hartree
tolwfr11 0.00000000E+00
tolwfr21 1.00000000E-22
tolwfr22 1.00000000E-22
tolwfr23 1.00000000E-22
typat 1 2
wtk11 0.75000 0.25000
wtk21 0.03125 0.03125 0.12500 0.09375 0.03125 0.18750
0.09375 0.06250 0.03125 0.06250 0.06250 0.03125
0.06250 0.03125 0.06250
wtk22 0.03125 0.03125 0.12500 0.09375 0.03125 0.18750
0.09375 0.06250 0.03125 0.06250 0.06250 0.03125
0.06250 0.03125 0.06250
wtk23 0.18750 0.03125 0.06250 0.06250 0.09375 0.06250
0.03125 0.09375 0.12500 0.03125 0.06250 0.03125
0.03125 0.06250 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4045065400E+00 1.4045065400E+00 1.4045065400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6541327125E+00 2.6541327125E+00 2.6541327125E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.0 wall= 2.9
================================================================================
Calculation completed.
.Delivered 6 WARNINGs and 23 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.0 wall= 2.9
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