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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t51/t51.abi
- output file -> t51.abo
- root for input files -> t51i
- root for output files -> t51o
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 8
mpw = 298 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 4.860 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.439 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 =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 5.4235000000E+00 5.4235000000E+00 5.4235000000E+00 Bohr
amu 5.58470000E+01
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.80000000E+01 Hartree
- fftalg 512
getwfk -1
ixc 11
jdtset 1
kpt -6.25000000E-02 -6.25000000E-02 1.87500000E-01
-6.25000000E-02 -6.25000000E-02 4.37500000E-01
-1.87500000E-01 -1.87500000E-01 6.25000000E-02
-1.87500000E-01 -1.87500000E-01 -4.37500000E-01
-6.25000000E-02 -3.12500000E-01 -3.12500000E-01
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
-3.12500000E-01 -3.12500000E-01 1.87500000E-01
-4.37500000E-01 -4.37500000E-01 3.12500000E-01
kptrlatt 4 0 4 0 4 4 -4 -4 0
kptrlen 2.16940000E+01
P mkmem 8
natom 1
nband 6
ndtset 1
ngfft 18 18 18
nkpt 8
nspden 2
nsppol 2
nstep 15
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 0.250000 0.000000
1.000000 1.000000 1.000000 1.000000 0.250000 0.000000
1.000000 1.000000 1.000000 1.000000 0.250000 0.000000
1.000000 1.000000 1.000000 1.000000 0.250000 0.000000
1.000000 1.000000 1.000000 1.000000 0.250000 0.000000
1.000000 1.000000 1.000000 1.000000 0.250000 0.000000
1.000000 1.000000 1.000000 1.000000 0.250000 0.000000
1.000000 1.000000 1.000000 1.000000 0.250000 0.000000
1.000000 1.000000 1.000000 0.750000 0.000000 0.000000
1.000000 1.000000 1.000000 0.750000 0.000000 0.000000
1.000000 1.000000 1.000000 0.750000 0.000000 0.000000
1.000000 1.000000 1.000000 0.750000 0.000000 0.000000
1.000000 1.000000 1.000000 0.750000 0.000000 0.000000
1.000000 1.000000 1.000000 0.750000 0.000000 0.000000
1.000000 1.000000 1.000000 0.750000 0.000000 0.000000
1.000000 1.000000 1.000000 0.750000 0.000000 0.000000
occopt 3
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 -5.00000000E-01
spgroup 229
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinmagntarget 5.00000000E-01
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 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 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-08 Hartree
tsmear 7.30000000E-03 Hartree
typat 1
wtk 0.06250 0.18750 0.18750 0.06250 0.06250 0.18750
0.18750 0.06250
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 8, mband: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 298, }
cutoff_energies: {ecut: 18.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 7.30000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
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)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7117500 2.7117500 2.7117500 G(1)= 0.0000000 0.1843828 0.1843828
R(2)= 2.7117500 -2.7117500 2.7117500 G(2)= 0.1843828 0.0000000 0.1843828
R(3)= 2.7117500 2.7117500 -2.7117500 G(3)= 0.1843828 0.1843828 0.0000000
Unit cell volume ucvol= 7.9764370E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 18.000 => boxcut(ratio)= 2.00660
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/26fe.pspnc
- Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994
- 26.00000 8.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.333 10.868 0 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.213 4.197 1 2.8345121 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 18.664 23.972 1 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.56404770202776 2.06158206779471 6.88331421535388 rchrg,fchrg,qchrg
pspatm : epsatm= 62.03296659
--- l ekb(1:nproj) -->
1 1.561134
2 -8.115829
pspatm: atomic psp has been read and splines computed
4.96263733E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 292.500 292.477
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -23.647944662046 -2.36E+01 6.22E-01 2.19E+03 0.500
ETOT 2 -24.820348297113 -1.17E+00 9.52E-03 2.37E+01 0.500
ETOT 3 -24.825312780450 -4.96E-03 5.20E-04 6.31E+00 0.500
ETOT 4 -24.826005416134 -6.93E-04 1.38E-04 7.75E-01 0.500
ETOT 5 -24.826267486772 -2.62E-04 2.58E-05 2.68E-02 0.500
ETOT 6 -24.826321663146 -5.42E-05 9.80E-06 2.96E-03 0.500
ETOT 7 -24.826323249370 -1.59E-06 2.52E-06 1.53E-03 0.500
ETOT 8 -24.826324915837 -1.67E-06 7.26E-07 4.86E-05 0.500
ETOT 9 -24.826324963347 -4.75E-08 1.57E-07 2.42E-06 0.500
ETOT 10 -24.826324966049 -2.70E-09 5.87E-08 6.02E-08 0.500
ETOT 11 -24.826324966149 -1.01E-10 1.34E-08 1.11E-09 0.500
At SCF step 11, etot is converged :
for the second time, diff in etot= 1.006E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.78330675E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.78330675E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.78330675E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7117500, 2.7117500, 2.7117500, ]
- [ 2.7117500, -2.7117500, 2.7117500, ]
- [ 2.7117500, 2.7117500, -2.7117500, ]
lattice_lengths: [ 4.69689, 4.69689, 4.69689, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9764370E+01
convergence: {deltae: -1.006E-10, res2: 1.106E-09, residm: 1.343E-08, diffor: null, }
etotal : -2.48263250E+01
entropy : 0.00000000E+00
fermie : -2.52224964E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.78330675E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.78330675E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.78330675E-02, ]
pressure_GPa: -5.2467E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -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 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 3.296526 2.772596 6.069122 0.523930
---------------------------------------------------------------------
Sum: 3.296526 2.772596 6.069122 0.523930
Total magnetization (from the atomic spheres): 0.523930
Total magnetization (exact up - dn): 0.500000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.190E-11; max= 13.431E-09
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.423500000000 5.423500000000 5.423500000000 bohr
= 2.869992590788 2.869992590788 2.869992590788 angstroms
prteigrs : about to open file t51o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.25222 Average Vxc (hartree)= -0.50057
Magnetization (Bohr magneton)= 5.00000000E-01
Total spin up = 4.25000000E+00 Total spin down = 3.75000000E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 0.06250, kpt= -0.0625 -0.0625 0.1875 (reduced coord)
-0.54768 -0.33897 -0.33897 -0.30758 -0.26996 -0.26996
occupation numbers for kpt# 1
1.00000 0.99995 0.99995 0.99602 0.59123 0.59123
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 6, wtk= 0.06250, kpt= -0.0625 -0.0625 0.1875 (reduced coord)
-0.54786 -0.32677 -0.32677 -0.29480 -0.23471 -0.23471
occupation numbers for kpt# 1
1.00000 0.99996 0.99996 0.99708 0.08323 0.08323
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 : 2.48226340860734E+01
hartree : 2.56514336374757E+00
xc : -1.06249414669249E+01
Ewald energy : -2.14723832182677E+01
psp_core : 6.22162169019801E+00
local_psp : 2.10770937856262E+00
non_local_psp : -2.84343044005868E+01
internal : -2.48145205671978E+01
'-kT*entropy' : -1.18043989515314E-02
total_energy : -2.48263249661493E+01
total_energy_eV : -6.75558658486991E+02
band_energy : -2.74809054385505E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.78330675E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.78330675E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.78330675E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.2467E+02 GPa]
- sigma(1 1)= 5.24666872E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.24666872E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.24666872E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.4235000000E+00 5.4235000000E+00 5.4235000000E+00 Bohr
amu 5.58470000E+01
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.80000000E+01 Hartree
etotal1 -2.4826324966E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk -1
ixc 11
jdtset 1
kpt -6.25000000E-02 -6.25000000E-02 1.87500000E-01
-6.25000000E-02 -6.25000000E-02 4.37500000E-01
-1.87500000E-01 -1.87500000E-01 6.25000000E-02
-1.87500000E-01 -1.87500000E-01 -4.37500000E-01
-6.25000000E-02 -3.12500000E-01 -3.12500000E-01
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
-3.12500000E-01 -3.12500000E-01 1.87500000E-01
-4.37500000E-01 -4.37500000E-01 3.12500000E-01
kptrlatt 4 0 4 0 4 4 -4 -4 0
kptrlen 2.16940000E+01
P mkmem 8
natom 1
nband 6
ndtset 1
ngfft 18 18 18
nkpt 8
nspden 2
nsppol 2
nstep 15
nsym 48
ntypat 1
occ 1.000000 0.999946 0.999946 0.996018 0.591231 0.591231
1.000000 0.999999 0.999794 0.882774 0.767880 0.000526
1.000000 0.999925 0.999921 0.974449 0.353864 0.198359
0.999999 0.999999 0.999999 0.720338 0.720338 0.000000
1.000000 0.999995 0.999995 0.762879 0.762879 0.000000
1.000000 0.999997 0.999944 0.838154 0.009711 0.000000
1.000000 0.999999 0.999407 0.931186 0.014174 0.000000
1.000000 1.000000 0.934973 0.005023 0.005023 0.000000
1.000000 0.999963 0.999963 0.997076 0.083231 0.083231
1.000000 0.999999 0.999913 0.513168 0.156745 0.000724
1.000000 0.999954 0.999924 0.847009 0.339263 0.021479
1.000000 0.999999 0.999999 0.142339 0.142339 0.000000
1.000000 0.999997 0.999997 0.255380 0.255380 0.000000
1.000000 0.999998 0.999915 0.539738 0.004805 0.000000
1.000000 0.999997 0.999539 0.925287 0.011448 0.000000
1.000000 1.000000 0.953233 0.005579 0.005579 0.000000
occopt 3
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 -5.00000000E-01
spgroup 229
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinmagntarget 5.00000000E-01
strten1 1.7833067501E-02 1.7833067501E-02 1.7833067501E-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
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 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 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-08 Hartree
tsmear 7.30000000E-03 Hartree
typat 1
wtk 0.06250 0.18750 0.18750 0.06250 0.06250 0.18750
0.18750 0.06250
znucl 26.00000
================================================================================
- 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] 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
-
- [3] 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:
-
- [4] 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= 1.3 wall= 1.3
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