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.Version 10.1.4.4 of ABINIT, released Jun 2024.
.(MPI version, prepared for a x86_64_linux_nvhpc24.7-0 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 : Mon 26 Aug 2024.
- ( at 17h40 )
- input file -> t16.abi
- output file -> t16_MPI1.abo
- root for input files -> t16_MPI1i
- root for output files -> t16_MPI1o
DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 12 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 259 nfft = 5832 nkpt = 1
================================================================================
P This job should need less than 3.614 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.097 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 8
-
-outvars: echo values of preprocessed input variables --------
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
bandpp 12
chksymtnons 0
densfor_pred 6
diemac 1.20000000E+01
ecut 1.50000000E+01 Hartree
enunit 2
- fftalg 402
- gpu_option 2
istwfk 1
jdtset 1
kptopt 0
P mkmem 1
natom 2
nband 12
ndtset 1
ngfft 18 18 18
ngfftdg 36 36 36
nkpt 1
nspden 2
nsppol 2
nstep 16
nsym 12
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- ortalg -2
paral_kgb 1
pawecutdg 5.00000000E+01 Hartree
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 166
spinmagntarget 0.00000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
tolvrs 1.00000000E-28
typat 1 1
- useylm 1
- wfoptalg 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: 8 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 259, }
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
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: 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 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 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= 18 18 18
ecut(hartree)= 15.000 => boxcut(ratio)= 2.09226
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/marc/work/abinit/abinit-git/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/marc/work/abinit/abinit-git/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
1.48144565E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 259.000 259.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-28, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.914247580216 -1.091E+01 3.757E-06 9.771E+01
ETOT 2 -10.934409211410 -2.016E-02 3.674E-09 1.056E+00
ETOT 3 -10.934530393629 -1.212E-04 6.769E-10 1.688E-02
ETOT 4 -10.934532356422 -1.963E-06 8.693E-11 2.729E-05
ETOT 5 -10.934532360234 -3.813E-09 1.956E-12 8.899E-08
ETOT 6 -10.934532360248 -1.348E-11 6.579E-14 3.996E-10
ETOT 7 -10.934532360248 -1.776E-15 6.057E-16 1.683E-12
ETOT 8 -10.934532360248 2.842E-14 5.513E-18 1.328E-14
ETOT 9 -10.934532360248 -1.954E-14 1.190E-20 2.032E-17
ETOT 10 -10.934532360248 -2.487E-14 6.667E-22 1.368E-20
ETOT 11 -10.934532360248 1.421E-14 6.667E-22 2.378E-22
ETOT 12 -10.934532360248 -3.553E-15 6.663E-22 3.349E-24
ETOT 13 -10.934532360248 5.329E-15 6.664E-22 1.541E-27
ETOT 14 -10.934532360248 0.000E+00 6.664E-22 1.862E-27
ETOT 15 -10.934532360248 1.776E-15 6.665E-22 6.814E-28
ETOT 16 -10.934532360248 -3.553E-15 6.663E-22 5.981E-28
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.77543783E-03 sigma(3 2)= -1.59085611E-03
sigma(2 2)= -5.77543783E-03 sigma(3 1)= -1.59085611E-03
sigma(3 3)= -5.77543783E-03 sigma(2 1)= -1.59085611E-03
scprqt: WARNING -
nstep= 16 was not enough SCF cycles to converge;
maximum energy difference= 3.553E-15 exceeds tolvrs= 1.000E-28
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -3.553E-15, res2: 5.981E-28, residm: 6.663E-22, diffor: null, }
etotal : -1.09345324E+01
entropy : 0.00000000E+00
fermie : 5.23389539E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.77543783E-03, -1.59085611E-03, -1.59085611E-03, ]
- [ -1.59085611E-03, -5.77543783E-03, -1.59085611E-03, ]
- [ -1.59085611E-03, -1.59085611E-03, -5.77543783E-03, ]
pressure_GPa: 1.6992E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -2.34369229E-01, -2.34369229E-01, -2.34369229E-01, ]
- [ 2.34369229E-01, 2.34369229E-01, 2.34369229E-01, ]
force_length_stats: {min: 4.05939413E-01, max: 4.05939413E-01, mean: 4.05939413E-01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 2.286621 2.286621 4.573243 0.000000
2 2.00000 2.295231 2.295231 4.590462 0.000000
---------------------------------------------------------------------
Sum: 4.581852 4.581852 9.163705 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): -0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 68.012E-24; max= 66.619E-23
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 1.6406E+00; max dE/dt= 1.6406E+00; dE/dt below (all hartree)
1 1.640584604745 1.640584604745 1.640584604745
2 -1.640584604745 -1.640584604745 -1.640584604745
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.23436922924936 -0.23436922924936 -0.23436922924936
2 0.23436922924936 0.23436922924936 0.23436922924936
frms,max,avg= 2.3436923E-01 2.3436923E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.05174931677333 -12.05174931677333 -12.05174931677332
2 12.05174931677333 12.05174931677333 12.05174931677332
frms,max,avg= 1.2051749E+01 1.2051749E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t16_MPI1o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.52339 Average Vxc (hartree)= -0.46702
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31148 0.35175 0.52339 0.52339 0.57747 0.57747 0.74562 0.85385
1.03595 1.30830 1.30830 1.35037
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31148 0.35175 0.52339 0.52339 0.57747 0.57747 0.74562 0.85385
1.03595 1.30830 1.30830 1.35037
Fermi (or HOMO) energy (eV) = 14.24215 Average Vxc (eV)= -12.70814
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.47588 9.57162 14.24215 14.24215 15.71368 15.71368 20.28928 23.23438
28.18960 35.60077 35.60077 36.74531
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.47588 9.57162 14.24215 14.24215 15.71368 15.71368 20.28928 23.23438
28.18960 35.60077 35.60077 36.74531
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.06815546419788E+01
hartree : 1.49476741154069E+00
xc : -4.42100460426020E+00
Ewald energy : -1.22408856604630E+01
psp_core : 1.72763340806685E-01
local_psp : -7.30529939675058E+00
non_local_psp : 6.83571906900004E-01
total_energy : -1.09345323602476E+01
total_energy_eV : -2.97543757384289E+02
band_energy : 2.17409356020640E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.77543783E-03 sigma(3 2)= -1.59085611E-03
sigma(2 2)= -5.77543783E-03 sigma(3 1)= -1.59085611E-03
sigma(3 3)= -5.77543783E-03 sigma(2 1)= -1.59085611E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.6992E+02 GPa]
- sigma(1 1)= -1.69919219E+02 sigma(3 2)= -4.68045949E+01
- sigma(2 2)= -1.69919219E+02 sigma(3 1)= -4.68045949E+01
- sigma(3 3)= -1.69919219E+02 sigma(2 1)= -4.68045949E+01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
bandpp 12
chksymtnons 0
densfor_pred 6
diemac 1.20000000E+01
ecut 1.50000000E+01 Hartree
enunit 2
etotal1 -1.0934532360E+01
fcart1 -2.3436922925E-01 -2.3436922925E-01 -2.3436922925E-01
2.3436922925E-01 2.3436922925E-01 2.3436922925E-01
- fftalg 402
- gpu_option 2
istwfk 1
jdtset 1
kptopt 0
P mkmem 1
natom 2
nband 12
ndtset 1
ngfft 18 18 18
ngfftdg 36 36 36
nkpt 1
nspden 2
nsppol 2
nstep 16
nsym 12
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- ortalg -2
paral_kgb 1
pawecutdg 5.00000000E+01 Hartree
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 166
spinmagntarget 0.00000000E+00
strten1 -5.7754378324E-03 -5.7754378324E-03 -5.7754378324E-03
-1.5908561118E-03 -1.5908561118E-03 -1.5908561118E-03
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
tolvrs 1.00000000E-28
typat 1 1
- useylm 1
- wfoptalg 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
znucl 6.00000
================================================================================
- 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] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [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= 2.1 wall= 2.1
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Calculation completed.
.Delivered 3 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.1 wall= 2.1
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