scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/gwr/Refs/t09.abo

583 lines
29 KiB
Plaintext
Raw Permalink Blame History

.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 : Wed 18 Sep 2024.
- ( at 17h21 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/TestBot_MPI1/gwr_t09/t09.abi
- output file -> t09.abo
- root for input files -> t09i
- root for output files -> t09o
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 = 5
lnmax = 5 mgfft = 20 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 = 20 mffmem = 1 mkmem = 1
mpw = 166 nfft = 8000 nkpt = 1
================================================================================
P This job should need less than 3.642 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.053 Mbytes ; DEN or POT disk file : 0.063 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 = 7 lmnmax = 5
lnmax = 5 mgfft = 20 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 = 10 mffmem = 1 mkmem = 1
mpw = 166 nfft = 8000 nkpt = 1
================================================================================
P This job should need less than 3.607 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.027 Mbytes ; DEN or POT disk file : 0.063 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 1
acell 7.7034756000E+00 7.7034756000E+00 7.7034756000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ecut 1.50000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 4.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 -1
getwfk1 0
getwfk2 -1
istwfk 2
ixc -1012
jdtset 1 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.44717984E+00
P mkmem 1
natom 2
nband1 20
nband2 10
ndtset 2
ngfft 20 20 20
nkpt 1
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 6
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
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
tolwfr1 1.00000000E-12
tolwfr2 0.00000000E+00
typat 1 2
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: 1, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 166, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
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= 20 20 20
ecut(hartree)= 15.000 => boxcut(ratio)= 2.10595
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Li.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Li.psp8
- Li ONCVPSP-3.3.0 r_core= 1.20595 1.00838
- 3.00000 3.00000 171101 znucl, zion, pspdat
8 -1012 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 1.77631060
--- l ekb(1:nproj) -->
0 -5.345419 -1.498543
1 -2.259133 -0.579420
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_develop/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/F.upf
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/F.upf
- F Generated using ONCVPSP code by D. R. Hamann
- 9.00000 7.00000 201202 znucl, zion, pspdat
12 -1012 2 -1 824 pspcod,pspxc,lmax,lloc,mmax
nproj 2 2 1
pspatm : epsatm= 4.94580260
--- l ekb(1:nproj) -->
0 6.487052 1.061847
1 -4.029087 -1.312559
2 -2.364936
pspatm: atomic psp has been read and splines computed
6.72211320E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 331.000 331.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -30.877573347602 -3.088E+01 3.910E-02 2.626E+01
ETOT 2 -30.889352362720 -1.178E-02 6.887E-05 1.638E+00
ETOT 3 -30.890927767619 -1.575E-03 2.593E-04 4.284E-01
ETOT 4 -30.891370370775 -4.426E-04 2.915E-05 1.279E-03
ETOT 5 -30.891370724482 -3.537E-07 1.577E-07 4.677E-06
ETOT 6 -30.891370726017 -1.535E-09 6.359E-10 6.767E-09
ETOT 7 -30.891370726019 -1.478E-12 7.496E-12 6.074E-11
ETOT 8 -30.891370726019 -2.167E-13 1.785E-12 6.386E-13
ETOT 9 -30.891370726019 7.461E-14 9.163E-13 4.434E-15
At SCF step 9 max residual= 9.16E-13 < tolwfr= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.22215452E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.22215452E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.22215452E-02 sigma(2 1)= 0.00000000E+00
--- !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: 7.461E-14, res2: 4.434E-15, residm: 9.163E-13, diffor: null, }
etotal : -3.08913707E+01
entropy : 0.00000000E+00
fermie : 6.49026406E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.22215452E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.22215452E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.22215452E-02, ]
pressure_GPa: -3.5957E+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 2.25001131
2 2.00000 7.32047204
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.809E-14; max= 91.630E-14
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 t09o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.06490 Average Vxc (hartree)= -0.36368
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.48284 -0.74223 0.06490 0.06490 0.06490 0.29769 0.80562 0.80562
0.80562 0.84480 0.84480 0.84480 0.95586 1.09806 1.09806 1.66404
1.66404 1.66404 1.75516 2.30554
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.07183053636601E+01
hartree : 8.46611420240762E+00
xc : -7.04589124330262E+00
Ewald energy : -2.02305295457931E+01
psp_core : 5.88173805351174E-01
local_psp : -2.77439245155501E+01
non_local_psp : -5.64361879279194E+00
total_energy : -3.08913707260190E+01
total_energy_eV : -8.40596946787269E+02
band_energy : -4.06072528241291E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.22215452E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.22215452E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.22215452E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.5957E+02 GPa]
- sigma(1 1)= 3.59570214E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.59570214E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.59570214E+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: 1, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 166, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 6, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
.Using double precision arithmetic; gwpc = 8
- Reading GS density from: t09o_DS1_DEN
--------------------------------------------------------------------------------
Total charge density [el/Bohr^3]
) Maximum= 2.2576E+00 at reduced coord. 0.0000 0.0000 0.0000
) Minimum= 1.1446E-03 at reduced coord. 0.2500 0.2500 0.2500
Integrated= 1.0000E+01
Writing Eigenenergies metadata to file: t09o_DS2_EigenEnergies.yaml
Writing Eigenenergies to file: t09o_DS2_EigenEnergies.elements
- Reading HYBRID orbitals from WFK file: t09o_DS1_WFK
==== Info on the ugb_t object ====
--- !ugb_t
iteration_state: {dtset: 2, }
istwf_k: 2
nspinor: 1
npw_k: 166
nband_k: 10
my_bstart: 1
my_bstop: 10
my_nband: 10
...
setmesh: FFT mesh size selected = 15x 15x 15
total number of points = 3375
Computing oscilator matrix elements for CC4S.
Writing Gridvectors metadata to file: t09o_DS2_GridVectors.yaml
Writing CoulombVertex metadata to file: t09o_DS2_CoulombVertex.yaml
Writing CoulombPotential metadata to file: t09o_DS2_CoulombPotential.yaml
Writing CoulombPotential data to file: t09o_DS2_CoulombPotential.elements
Writing CoulombVertex data to file: t09o_DS2_CoulombVertex.elements
Reading norm of Coulomb vertex for testing purposes with ng: 4
List of g-vectors in the Coulomb vertex:
1 : [0, 0, 0]
2 : [1, 0, 0]
3 : [0, 1, 0]
4 : [0, 0, 1]
For band1: 1 , band2: 1
7.60297E-01 2.75477E-01 2.75477E-01 2.75477E-01
For band1: 1 , band2: 2
0.00000E+00 3.38012E-02 3.38012E-02 3.38012E-02
For band1: 1 , band2: 3
0.00000E+00 7.28339E-03 1.04164E-03 2.87700E-02
For band1: 1 , band2: 4
0.00000E+00 9.70308E-03 3.11884E-02 9.70134E-03
For band1: 1 , band2: 5
0.00000E+00 2.87695E-02 1.04014E-03 7.28377E-03
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 7.7034756000E+00 7.7034756000E+00 7.7034756000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ecut 1.50000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 4.00000000E+00 Hartree
etotal1 -3.0891370726E+01
etotal2 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
getwfk1 0
getwfk2 -1
istwfk 2
ixc -1012
jdtset 1 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.44717984E+00
P mkmem 1
natom 2
nband1 20
nband2 10
ndtset 2
ngfft 20 20 20
nkpt 1
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 6
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
spgroup 225
strten1 1.2221545216E-02 1.2221545216E-02 1.2221545216E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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
tolwfr1 1.00000000E-12
tolwfr2 0.00000000E+00
typat 1 2
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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [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] 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
-
- [4] 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
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.0 wall= 1.0
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.0 wall= 1.0
Reference in New Issue View Git Blame Copy Permalink