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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 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t20/t20.abi
- output file -> t20.abo
- root for input files -> t20i
- root for output files -> t20o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 40 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 2280 nfft = 64000 nkpt = 2
================================================================================
P This job should need less than 21.508 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.350 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
lnmax = 4 mgfft = 40 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 3
mpw = 1138 nfft = 64000 nkpt = 3
================================================================================
P This job should need less than 13.506 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.419 Mbytes ; DEN or POT disk file : 0.490 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 9.0900000000E+00 9.0900000000E+00 9.0900000000E+00 Bohr
amu 4.00780000E+01 1.59994000E+01
diemac 1.00000000E+01
ecut 4.00000000E+01 Hartree
enunit1 0
enunit2 1
- fftalg 512
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk2 2 8 3
ixc 2
jdtset 1 2
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
kptopt1 1
kptopt2 0
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen1 1.81800000E+01
kptrlen2 3.00000000E+01
P mkmem1 2
P mkmem2 3
natom 2
nband1 5
nband2 8
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 40 40 40
nkpt1 2
nkpt2 3
nloc_alg 2
nstep 50
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-08
typat 1 2
wtk1 0.75000 0.25000
wtk2 1.00000 1.00000 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.4051104130E+00 2.4051104130E+00 2.4051104130E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5450000000E+00 4.5450000000E+00 4.5450000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 20.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2280, }
cutoff_energies: {ecut: 40.0, 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: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.5450000 4.5450000 G(1)= -0.1100110 0.1100110 0.1100110
R(2)= 4.5450000 0.0000000 4.5450000 G(2)= 0.1100110 -0.1100110 0.1100110
R(3)= 4.5450000 4.5450000 0.0000000 G(3)= 0.1100110 0.1100110 -0.1100110
Unit cell volume ucvol= 1.8777236E+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= 40 40 40
ecut(hartree)= 40.000 => boxcut(ratio)= 2.18583
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/20ca_sic.drh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/20ca_sic.drh
- ++ EXPERIMENTAL ++ self-interaction-corrected psp for calcium (D. R. Hamann)
- 20.00000 2.00000 40701 znucl, zion, pspdat
8 2 2 4 313 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
6.18295050000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 1 1
extension_switch 0
pspatm : epsatm= 16.59162523
--- l ekb(1:nproj) -->
0 18.442549 -15.467657
1 10.250216
2 -0.493186
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/8o_sic.drh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o_sic.drh
- ++ EXPERIMENTAL ++ self-interaction-corrected psp for oxygen (D. R. Hamann)
- 8.00000 6.00000 40701 znucl, zion, pspdat
8 2 2 2 602 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.09202501000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 0
extension_switch 0
pspatm : epsatm= 1.02253199
--- l ekb(1:nproj) -->
0 1.265350 -3.370634
1 -4.336273 -3.346827
pspatm: atomic psp has been read and splines computed
1.40913258E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2274.000 2273.976
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -21.513605382975 -2.151E+01 1.273E-01 5.878E+02
ETOT 2 -21.526785568528 -1.318E-02 8.503E-04 5.899E+02
ETOT 3 -21.646975087630 -1.202E-01 8.143E-03 6.227E+00
ETOT 4 -21.647885136982 -9.100E-04 1.051E-04 4.541E-02
ETOT 5 -21.647899000965 -1.386E-05 3.970E-04 1.155E-03
ETOT 6 -21.647899146077 -1.451E-07 8.518E-06 1.511E-05
ETOT 7 -21.647899147533 -1.456E-09 2.008E-05 2.051E-06
ETOT 8 -21.647899147708 -1.745E-10 9.590E-07 2.683E-09
At SCF step 8 vres2 = 2.68E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.04427440E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.04427440E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.04427440E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.5450000, 4.5450000, ]
- [ 4.5450000, 0.0000000, 4.5450000, ]
- [ 4.5450000, 4.5450000, 0.0000000, ]
lattice_lengths: [ 6.42760, 6.42760, 6.42760, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.8777236E+02
convergence: {deltae: -1.745E-10, res2: 2.683E-09, residm: 9.590E-07, diffor: null, }
etotal : -2.16478991E+01
entropy : 0.00000000E+00
fermie : -2.66926817E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.04427440E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.04427440E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.04427440E-03, ]
pressure_GPa: -8.9566E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ca]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.18540023
2 2.00000 6.32249197
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 96.157E-09; max= 95.896E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.40511041304155 2.40511041304155 2.40511041304155
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.090000000000 9.090000000000 9.090000000000 bohr
= 4.810220826083 4.810220826083 4.810220826083 angstroms
prteigrs : about to open file t20o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.26693 Average Vxc (hartree)= -0.37322
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.81677 -0.35122 -0.29687 -0.28099 0.12955
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.29373688688469E+01
hartree : 6.65183207696081E+00
xc : -6.20693140903906E+00
Ewald energy : -1.15262966007091E+01
psp_core : 7.50447296018542E-01
local_psp : -2.21857070742976E+01
non_local_psp : -2.06861230548805E+00
total_energy : -2.16478991477076E+01
total_energy_eV : -5.89069293470838E+02
band_energy : -3.49995417454810E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.04427440E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.04427440E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.04427440E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9566E+01 GPa]
- sigma(1 1)= 8.95656299E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.95656299E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.95656299E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1138, }
cutoff_energies: {ecut: 40.0, 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 : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.5450000 4.5450000 G(1)= -0.1100110 0.1100110 0.1100110
R(2)= 4.5450000 0.0000000 4.5450000 G(2)= 0.1100110 -0.1100110 0.1100110
R(3)= 4.5450000 4.5450000 0.0000000 G(3)= 0.1100110 0.1100110 -0.1100110
Unit cell volume ucvol= 1.8777236E+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= 40 40 40
ecut(hartree)= 40.000 => boxcut(ratio)= 2.18583
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t20o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
5.00E-09 4.31E-09 8.15E-09 7.11E-09 5.41E-09 6.34E-09 1.24E-07 2.47E-06
-9.8877E-01 -2.4631E-01 -2.4631E-01 -2.4631E-01 1.6624E-02 1.5517E-01
1.5517E-01 1.5517E-01
Non-SCF case, kpt 2 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
6.48E-09 9.93E-09 4.26E-09 7.24E-09 6.08E-09 7.74E-09 1.09E-05 4.62E-09
-8.2305E-01 -3.3341E-01 -2.7617E-01 -2.7617E-01 7.4891E-02 2.1649E-01
2.3865E-01 2.6136E-01
Non-SCF case, kpt 3 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
8.30E-09 4.18E-09 4.02E-09 9.36E-09 2.52E-09 5.47E-09 5.36E-07 4.16E-06
-8.0791E-01 -3.9936E-01 -2.8518E-01 -2.8518E-01 1.7249E-01 2.2292E-01
2.2292E-01 2.6481E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.5450000, 4.5450000, ]
- [ 4.5450000, 0.0000000, 4.5450000, ]
- [ 4.5450000, 4.5450000, 0.0000000, ]
lattice_lengths: [ 6.42760, 6.42760, 6.42760, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.8777236E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.933E-09, diffor: 0.000E+00, }
etotal : -2.16478991E+01
entropy : 0.00000000E+00
fermie : -2.66926817E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ca]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
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 0.18540023
2 2.00000 6.32249197
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 62.170E-10; max= 99.330E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.40511041304155 2.40511041304155 2.40511041304155
length scales= 9.090000000000 9.090000000000 9.090000000000 bohr
= 4.810220826083 4.810220826083 4.810220826083 angstroms
prteigrs : about to open file t20o_DS2_EIG
Eigenvalues ( eV ) for nkpt= 3 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-26.90579 -6.70241 -6.70241 -6.70241 0.45237 4.22226 4.22227 4.22243
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-22.39641 -9.07251 -7.51506 -7.51506 2.03789 5.89100 6.49412 7.11193
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-21.98440 -10.86715 -7.76010 -7.76010 4.69360 6.06604 6.06606 7.20593
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.0900000000E+00 9.0900000000E+00 9.0900000000E+00 Bohr
amu 4.00780000E+01 1.59994000E+01
diemac 1.00000000E+01
ecut 4.00000000E+01 Hartree
enunit1 0
enunit2 1
etotal1 -2.1647899148E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk2 2 8 3
ixc 2
jdtset 1 2
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
kptopt1 1
kptopt2 0
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen1 1.81800000E+01
kptrlen2 3.00000000E+01
P mkmem1 2
P mkmem2 3
natom 2
nband1 5
nband2 8
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 40 40 40
nkpt1 2
nkpt2 3
nloc_alg 2
nstep 50
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
strten1 3.0442743966E-03 3.0442743966E-03 3.0442743966E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-08
typat 1 2
wtk1 0.75000 0.25000
wtk2 1.00000 1.00000 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.4051104130E+00 2.4051104130E+00 2.4051104130E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5450000000E+00 4.5450000000E+00 4.5450000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 20.00000 8.00000
================================================================================
- 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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [3] 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
-
- [4] 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:
-
- [5] 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= 2.9 wall= 3.0
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.9 wall= 3.0
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