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.Version 10.4.0.2 of ABINIT, released Apr 2025.
.(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 23 Apr 2025.
- ( at 14h36 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_release-10.4/tests/TestBot_MPI1/tutorespfn_teph4vpq_1-teph4vpq_2-teph4vpq_3-teph4vpq_4-teph4vpq_5-teph4vpq_6-teph4vpq_7-teph4vpq_8-teph4vpq_9-teph4vpq_10/teph4vpq_7.abi
- output file -> teph4vpq_7.abo
- root for input files -> teph4vpq_7i
- root for output files -> teph4vpq_7o
Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
lnmax = 5 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 4
mpw = 896 nfft = 27000 nkpt = 4
================================================================================
P This job should need less than 10.118 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.330 Mbytes ; DEN or POT disk file : 0.208 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 7.6750000000E+00 7.6750000000E+00 7.6750000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ddb_ngqpt 3 3 3
ecut 3.00000000E+01 Hartree
eph_task -13
- fftalg 512
istwfk 2 0 0 0
ixc 11
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.62811336E+01
P mkmem 4
natom 2
nband 6
ngfft 30 30 30
nkpt 4
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
optdriver 7
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
typat 1 2
vpq_mesh_fact 2
wtk 0.03704 0.29630 0.22222 0.44444
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0307175380E+00 2.0307175380E+00 2.0307175380E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8375000000E+00 3.8375000000E+00 3.8375000000E+00
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 4, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 896, }
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 7, eph_task: -13, }
...
mkfilename: getwfk from: teph4vpq_2o_DS1_WFK
mkfilename: getddb from: LiF_eph_varpeq/out_DDB
mkfilename: getdvdb from: teph4vpq_1_DVDB
mkfilename: getgstore from: teph4vpq_3o_DS1_GSTORE.nc
mkfilename: getvpq from: teph4vpq_6o_VPQ.nc
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
- Reading GS states from WFK file: teph4vpq_2o_DS1_WFK
- Reading DDB from file: LiF_eph_varpeq/out_DDB
- Reading DVDB from file: teph4vpq_1_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
Unit cell volume ucvol= 1.1302517E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Li
2) 0.5000000 0.5000000 0.5000000 F
DDB file with 4 blocks has been read.
================================================================================
Dielectric Tensor and Effective Charges
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
and impose the ASR on the effective charges
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 -0.065315 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -0.065315 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 -0.065315 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 1.092224E+00 -9.389407E-16 -9.386159E-16
1 2 -5.076227E-17 1.092224E+00 9.392655E-16
1 3 5.076227E-17 9.389407E-16 1.092224E+00
2 1 -1.092224E+00 9.389407E-16 9.386159E-16
2 2 5.076227E-17 -1.092224E+00 -9.392655E-16
2 3 -5.076227E-17 -9.389407E-16 -1.092224E+00
Now, the imaginary part of the dynamical matrix is zeroed
- Found dielectric tensor and Born effective charges in DDB file: LiF_eph_varpeq/out_DDB
- Cannot find quadrupole tensor in DDB file: LiF_eph_varpeq/out_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 27
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00
3) -3.33333333E-01 0.00000000E+00 0.00000000E+00
4) 0.00000000E+00 3.33333333E-01 0.00000000E+00
5) 3.33333333E-01 3.33333333E-01 0.00000000E+00
6) -3.33333333E-01 3.33333333E-01 0.00000000E+00
7) 0.00000000E+00 -3.33333333E-01 0.00000000E+00
8) 3.33333333E-01 -3.33333333E-01 0.00000000E+00
9) -3.33333333E-01 -3.33333333E-01 0.00000000E+00
10) 0.00000000E+00 0.00000000E+00 3.33333333E-01
11) 3.33333333E-01 0.00000000E+00 3.33333333E-01
12) -3.33333333E-01 0.00000000E+00 3.33333333E-01
13) 0.00000000E+00 3.33333333E-01 3.33333333E-01
14) 3.33333333E-01 3.33333333E-01 3.33333333E-01
15) -3.33333333E-01 3.33333333E-01 3.33333333E-01
16) 0.00000000E+00 -3.33333333E-01 3.33333333E-01
17) 3.33333333E-01 -3.33333333E-01 3.33333333E-01
18) -3.33333333E-01 -3.33333333E-01 3.33333333E-01
19) 0.00000000E+00 0.00000000E+00 -3.33333333E-01
20) 3.33333333E-01 0.00000000E+00 -3.33333333E-01
21) -3.33333333E-01 0.00000000E+00 -3.33333333E-01
22) 0.00000000E+00 3.33333333E-01 -3.33333333E-01
23) 3.33333333E-01 3.33333333E-01 -3.33333333E-01
24) -3.33333333E-01 3.33333333E-01 -3.33333333E-01
25) 0.00000000E+00 -3.33333333E-01 -3.33333333E-01
26) 3.33333333E-01 -3.33333333E-01 -3.33333333E-01
27) -3.33333333E-01 -3.33333333E-01 -3.33333333E-01
The interatomic forces have been obtained
Average speed of sound partial sums: 0.2234217387E-02 (at units)
- = 4.8878 [km/s]
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
- = 0.1185102008E+02 (THz)
-Debye temperature from partial sums: 0.5687585851E+03 (K)
Average speed of sound partial sums: 0.2234217387E-02 (at units)
- = 4.8878 [km/s]
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
- = 0.1185102008E+02 (THz)
-Debye temperature from partial sums: 0.5687585851E+03 (K)
- Writing phonon DOS to netcdf file: teph4vpq_7o_PHDOS.nc
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_release-10.4/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/Li.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_release-10.4/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/Li.psp8
- Li ONCVPSP-3.2.3.1 r_core= 1.40824 1.10935
- 3.00000 3.00000 170503 znucl, zion, pspdat
8 11 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= 2.74345787
--- l ekb(1:nproj) -->
0 -4.951544 -1.544797
1 -2.250662 -0.474685
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_release-10.4/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/F.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_release-10.4/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/F.psp8
- F ONCVPSP-3.2.3.1 r_core= 1.30942 1.45782 1.60379
- 9.00000 7.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 2.50000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 4.87626060
--- l ekb(1:nproj) -->
0 6.519403 1.070094
1 -3.955629 -1.291931
2 -2.441503
pspatm: atomic psp has been read and splines computed
7.61971847E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
Computing polaron-induced displacements. Reading phonons from: teph4vpq_3o_DS1_GSTORE.nc
For spin: 1: pstate: 1: maxval(abs(sc_displ_cart_re)): 1.219627E+00
For spin: 1: pstate: 1: maxval(abs(sc_displ_cart_im)): 2.266385E-03
Writing displacement vectors to: teph4vpq_7o_pstate_1_POLARON_DISPL_VECTORS.xsf
For spin: 1: pstate: 2: maxval(abs(sc_displ_cart_re)): 7.399309E-01
For spin: 1: pstate: 2: maxval(abs(sc_displ_cart_im)): 7.466255E-04
Writing displacement vectors to: teph4vpq_7o_pstate_2_POLARON_DISPL_VECTORS.xsf
For spin: 1: pstate: 3: maxval(abs(sc_displ_cart_re)): 8.384856E-01
For spin: 1: pstate: 3: maxval(abs(sc_displ_cart_im)): 2.463979E-03
Writing displacement vectors to: teph4vpq_7o_pstate_3_POLARON_DISPL_VECTORS.xsf
For spin: 1: pstate: 1: 1/N_k \sum_nk |A_nk|^2 = 1.000000E+00
Polaron density for spin: 1: pstate: 1 integrates to: 1.000000E+00
Polaron center in Cartesian coordinates: [ 1.8516E+01, 1.1464E+01, 1.1464E+01] (Bohr)
Fractional coordinates in terms of the primitive cell: [ 5.7486E-01, 2.4125E+00, 2.4125E+00]
Polaron spread: 3.348429E+00 (Bohr) 1.771912E+00 (Ang)
Full width at half-maximum (FWHM) 7.884947E+00 (Bohr) 4.172534E+00 (Ang)
- Writing the polaron wavefunction with undisplaced atoms to:teph4vpq_7o_pstate_1_POLARON.xsf
- Writing the polaron wavefunction with diplaced atoms to:teph4vpq_7o_pstate_1_POLARON_DISPL.xsf
For spin: 1: pstate: 2: 1/N_k \sum_nk |A_nk|^2 = 1.000000E+00
Polaron density for spin: 1: pstate: 2 integrates to: 1.000000E+00
Polaron center in Cartesian coordinates: [ 8.1069E+00, 8.1272E+00, 1.1511E+01] (Bohr)
Fractional coordinates in terms of the primitive cell: [ 1.5024E+00, 1.4971E+00, 6.1545E-01]
Polaron spread: 3.228555E+00 (Bohr) 1.708478E+00 (Ang)
Full width at half-maximum (FWHM) 7.602665E+00 (Bohr) 4.023157E+00 (Ang)
- Writing the polaron wavefunction with undisplaced atoms to:teph4vpq_7o_pstate_2_POLARON.xsf
- Writing the polaron wavefunction with diplaced atoms to:teph4vpq_7o_pstate_2_POLARON_DISPL.xsf
For spin: 1: pstate: 3: 1/N_k \sum_nk |A_nk|^2 = 1.000000E+00
Polaron density for spin: 1: pstate: 3 integrates to: 1.000000E+00
Polaron center in Cartesian coordinates: [ 1.5018E+01, 1.5039E+01, 1.1511E+01] (Bohr)
Fractional coordinates in terms of the primitive cell: [ 1.5025E+00, 1.4970E+00, 2.4165E+00]
Polaron spread: 2.843196E+00 (Bohr) 1.504554E+00 (Ang)
Full width at half-maximum (FWHM) 6.695214E+00 (Bohr) 3.542955E+00 (Ang)
- Writing the polaron wavefunction with undisplaced atoms to:teph4vpq_7o_pstate_3_POLARON.xsf
- Writing the polaron wavefunction with diplaced atoms to:teph4vpq_7o_pstate_3_POLARON_DISPL.xsf
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6750000000E+00 7.6750000000E+00 7.6750000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ddb_ngqpt 3 3 3
ecut 3.00000000E+01 Hartree
eph_task -13
etotal 0.0000000000E+00
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
ixc 11
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.62811336E+01
P mkmem 4
natom 2
nband 6
ngfft 30 30 30
nkpt 4
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
optdriver 7
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
strten 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
typat 1 2
vpq_mesh_fact 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0307175380E+00 2.0307175380E+00 2.0307175380E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8375000000E+00 3.8375000000E+00 3.8375000000E+00
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] 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= 12.3 wall= 12.4
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Calculation completed.
.Delivered 0 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 12.3 wall= 12.4
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