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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 19h00 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/etsf_io_t02/t02.abi
- output file -> t02.abo
- root for input files -> t02i
- root for output files -> t02o
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 = 1
lnmax = 1 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 10
mpw = 1392 nfft = 32768 nkpt = 10
================================================================================
P This job should need less than 13.244 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.126 Mbytes ; DEN or POT disk file : 0.252 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 = 1
lnmax = 1 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 10
mpw = 1392 nfft = 32768 nkpt = 10
================================================================================
P This job should need less than 9.244 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.126 Mbytes ; DEN or POT disk file : 0.252 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 --------
- iomode 3
acell 7.7034756000E+00 7.7034756000E+00 7.7034756000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
chksymbreak 0
ecut 4.00000000E+01 Hartree
- fftalg 512
getden1 0
getden2 1
iscf1 7
iscf2 -2
jdtset 1 2
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.17887193E+01
kssform1 1
kssform2 3
P mkmem 10
natom 2
nband 10
nbandkss1 0
nbandkss2 50
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 32 32 32
nkpt 10
nstep1 1
nstep2 3000
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 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
tolwfr 1.00000000E-16
typat 1 2
wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.0382518572E+00 -4.3552371229E-18 4.3552371229E-18
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.8517378000E+00 -8.2302054061E-18 8.2302054061E-18
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 -5.0000000000E-01 -5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
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: 10, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1392, }
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: 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 3.8517378 3.8517378 G(1)= -0.1298115 0.1298115 0.1298115
R(2)= 3.8517378 0.0000000 3.8517378 G(2)= 0.1298115 -0.1298115 0.1298115
R(3)= 3.8517378 3.8517378 0.0000000 G(3)= 0.1298115 0.1298115 -0.1298115
Unit cell volume ucvol= 1.1428787E+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= 32 32 32
ecut(hartree)= 40.000 => boxcut(ratio)= 2.06340
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/03-Li.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
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/09-F.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/09-F.psp
- Troullier-Martins psp for element F Thu Oct 27 17:30:08 EDT 1994
- 9.00000 7.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 6.771 17.439 1 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 24.372 32.350 0 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.49406148701180 6.36128955091623 0.66947621353748 rchrg,fchrg,qchrg
pspatm : epsatm= 1.80528525
--- l ekb(1:nproj) -->
0 6.310228
pspatm: atomic psp has been read and splines computed
2.47252491E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1381.438 1381.426
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -24.363708714800 -2.436E+01 3.319E-02 2.663E+03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84469989E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84469989E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84469989E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 3.319E-02 exceeds tolwfr= 1.000E-16
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8517378, 3.8517378, ]
- [ 3.8517378, 0.0000000, 3.8517378, ]
- [ 3.8517378, 3.8517378, 0.0000000, ]
lattice_lengths: [ 5.44718, 5.44718, 5.44718, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1428787E+02
convergence: {deltae: -2.436E+01, res2: 2.663E+03, residm: 3.319E-02, diffor: null, }
etotal : -2.43637087E+01
entropy : 0.00000000E+00
fermie : 2.58181278E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84469989E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.84469989E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.84469989E-02, ]
pressure_GPa: -5.4273E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, -5.0000E-01, -5.0000E-01, F]
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 0.73555552
2 2.00000 6.02668638
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 84.257E-04; max= 33.192E-03
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 -2.03825185722459 -0.00000000000000 0.00000000000000
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= 7.703475600000 7.703475600000 7.703475600000 bohr
= 4.076503714449 4.076503714449 4.076503714449 angstroms
prteigrs : about to open file t02o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.25818 Average Vxc (hartree)= -0.40950
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 10, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.46102 0.21553 0.25686 0.25818 0.40817 0.74091 0.78396 0.78595
0.88948 0.91070
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 : 1.16619817551788E+01
hartree : 4.41032952939038E+00
xc : -4.88092912820577E+00
Ewald energy : -1.58694189992342E+01
psp_core : 2.16341846703186E-03
local_psp : -2.20356783756526E+01
non_local_psp : 2.34784308525646E+00
total_energy : -2.43637087147999E+01
total_energy_eV : -6.62970230091648E+02
band_energy : 1.39361777209725E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84469989E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84469989E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84469989E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.4273E+02 GPa]
- sigma(1 1)= 5.42729353E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.42729353E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.42729353E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 10, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1392, }
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: 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 3.8517378 3.8517378 G(1)= -0.1298115 0.1298115 0.1298115
R(2)= 3.8517378 0.0000000 3.8517378 G(2)= 0.1298115 -0.1298115 0.1298115
R(3)= 3.8517378 3.8517378 0.0000000 G(3)= 0.1298115 0.1298115 -0.1298115
Unit cell volume ucvol= 1.1428787E+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= 32 32 32
ecut(hartree)= 40.000 => boxcut(ratio)= 2.06340
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t02o_DS2_EIG
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
6.12E-17 1.03E-17 9.96E-18 8.81E-18 5.34E-17 1.66E-17 4.89E-17 5.16E-17
7.57E-11 2.24E-07
-1.3575E+00 -6.4882E-01 -6.4652E-01 -6.4652E-01 2.3775E-01 7.0351E-01
7.8434E-01 7.8434E-01 8.9888E-01 8.9888E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8517378, 3.8517378, ]
- [ 3.8517378, 0.0000000, 3.8517378, ]
- [ 3.8517378, 3.8517378, 0.0000000, ]
lattice_lengths: [ 5.44718, 5.44718, 5.44718, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1428787E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.327E-17, diffor: 0.000E+00, }
etotal : -2.43637087E+01
entropy : 0.00000000E+00
fermie : 2.58181278E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, -5.0000E-01, -5.0000E-01, F]
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 0.73555552
2 2.00000 6.02668638
======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using conjugate gradient wavefunctions and energies (kssform=3)
number of Gamma centered plane waves 1885
number of Gamma centered shells 73
number of bands 10
maximum angular momentum components 2
Conjugate gradient eigenvalues
k eigenvalues [Hartree]
1 -1.3575 -0.6488 -0.6465 -0.6465 0.2377 0.7035 0.7843 0.7843 0.8989
0.8989
2 -1.3548 -0.6573 -0.6501 -0.6473 0.2869 0.5361 0.6718 0.7140 0.9395
0.9766
3 -1.3532 -0.6631 -0.6503 -0.6491 0.3362 0.4483 0.6596 0.6664 0.9383
1.0476
4 -1.3559 -0.6534 -0.6483 -0.6479 0.2639 0.6164 0.7083 0.7311 0.8086
1.0319
5 -1.3536 -0.6594 -0.6514 -0.6508 0.3129 0.5546 0.6535 0.6647 0.7437
1.0935
6 -1.3519 -0.6616 -0.6568 -0.6517 0.3891 0.4464 0.5993 0.6309 0.8601
1.0538
7 -1.3531 -0.6605 -0.6534 -0.6495 0.3328 0.4792 0.6428 0.6606 0.8919
1.0175
8 -1.3518 -0.6642 -0.6540 -0.6526 0.3666 0.5204 0.5916 0.6462 0.7139
1.0685
9 -1.3542 -0.6614 -0.6481 -0.6481 0.3032 0.4865 0.6860 0.6860 0.9949
0.9949
10 -1.3524 -0.6611 -0.6559 -0.6499 0.3717 0.4315 0.6208 0.6603 0.8950
1.0830
Test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 1.000000
max sum_G |a(n,k,G)| = 1.000000
Test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)a(n',k,G) = 0.000000
max sum_G a(n,k,G)a(n',k,G) = 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.005E-18; max= 93.274E-18
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 -2.03825185722459 -0.00000000000000 0.00000000000000
length scales= 7.703475600000 7.703475600000 7.703475600000 bohr
= 4.076503714449 4.076503714449 4.076503714449 angstroms
prteigrs : about to open file t02o_DS2_EIG
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 10, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-1.35747 -0.64882 -0.64652 -0.64652 0.23775 0.70351 0.78434 0.78434
0.89888 0.89888
prteigrs : prtvol=0 or 1, do not print more k-points.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 3
acell 7.7034756000E+00 7.7034756000E+00 7.7034756000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
chksymbreak 0
ecut 4.00000000E+01 Hartree
etotal1 -2.4363708715E+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
jdtset 1 2
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.17887193E+01
kssform1 1
kssform2 3
P mkmem 10
natom 2
nband 10
nbandkss1 0
nbandkss2 50
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 32 32 32
nkpt 10
nstep1 1
nstep2 3000
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 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 1.8446998876E-02 1.8446998876E-02 1.8446998876E-02
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
tolwfr 1.00000000E-16
typat 1 2
wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.0382518572E+00 -4.3552371229E-18 4.3552371229E-18
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.8517378000E+00 -8.2302054061E-18 8.2302054061E-18
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 -5.0000000000E-01 -5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
- 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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] 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
-
- [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= 2.5 wall= 2.6
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.5 wall= 2.6
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