mirror of https://github.com/abinit/abinit.git
443 lines
23 KiB
Plaintext
443 lines
23 KiB
Plaintext
|
|
.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 19h08 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t12/t12.abi
|
|
- output file -> t12.abo
|
|
- root for input files -> t12i
|
|
- root for output files -> t12o
|
|
|
|
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 = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 2 mffmem = 1 mkmem = 2
|
|
mpw = 28 nfft = 1000 nkpt = 2
|
|
================================================================================
|
|
P This job should need less than 0.708 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.010 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 4.3000000000E+00 4.3000000000E+00 4.3000000000E+00 Bohr
|
|
amu 4.00260200E+00
|
|
diemac 3.00000000E+00
|
|
ecut 6.00000000E+00 Hartree
|
|
enunit 2
|
|
- fftalg 512
|
|
jdtset 1
|
|
kpt -1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
kptrlatt 2 0 2 0 2 2 -2 -2 0
|
|
kptrlen 8.60000000E+00
|
|
P mkmem 2
|
|
natom 1
|
|
nband 2
|
|
ndtset 1
|
|
ngfft 10 10 10
|
|
nkpt 2
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 0.000000
|
|
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
|
|
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
|
|
tolvrs 1.00000000E-13
|
|
typat 1
|
|
wtk 0.50000 0.50000
|
|
znucl 2.00000
|
|
|
|
================================================================================
|
|
|
|
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: 2, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 28, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+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)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581
|
|
R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581
|
|
R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000
|
|
Unit cell volume ucvol= 3.9753500E+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= 10 10 10
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.45958
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 9.074271 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/2he_ca_30t.psp
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/2he_ca_30t.psp
|
|
- Helium, fhi98PP : TM-type, LDA, l=0 local
|
|
- 2.00000 2.00000 211 znucl, zion, pspdat
|
|
6 1 0 0 415 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
No XC core correction.
|
|
1.024700 amesh (Hamman grid)
|
|
Note: local psp for atom with Z= 2.0
|
|
pspatm : epsatm= 11.14564823
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.22912965E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 27.000 26.981
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-13, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.3815475598678 -2.382E+00 3.906E-04 5.815E-01
|
|
ETOT 2 -2.3825010897884 -9.535E-04 1.234E-10 2.139E-04
|
|
ETOT 3 -2.3825011008023 -1.101E-08 1.028E-09 5.407E-07
|
|
ETOT 4 -2.3825011009798 -1.775E-10 5.444E-11 1.152E-09
|
|
ETOT 5 -2.3825011009801 -2.891E-13 1.117E-13 5.644E-13
|
|
ETOT 6 -2.3825011009801 -1.910E-14 2.267E-17 3.002E-16
|
|
|
|
At SCF step 6 vres2 = 3.00E-16 < tolvrs= 1.00E-13 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.29958651E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.29958651E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.29958651E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.1500000, 2.1500000, 2.1500000, ]
|
|
- [ 2.1500000, -2.1500000, 2.1500000, ]
|
|
- [ 2.1500000, 2.1500000, -2.1500000, ]
|
|
lattice_lengths: [ 3.72391, 3.72391, 3.72391, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.9753500E+01
|
|
convergence: {deltae: -1.910E-14, res2: 3.002E-16, residm: 2.267E-17, diffor: null, }
|
|
etotal : -2.38250110E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.36905524E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.29958651E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.29958651E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.29958651E-02, ]
|
|
pressure_GPa: 3.8235E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
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 density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.98265578
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.821E-18; max= 22.670E-18
|
|
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= 4.300000000000 4.300000000000 4.300000000000 bohr
|
|
= 2.275461996937 2.275461996937 2.275461996937 angstroms
|
|
prteigrs : about to open file t12o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.53691 Average Vxc (hartree)= -0.35135
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 2, wtk= 0.50000, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
|
|
-0.66348 0.46100
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = -14.60994 Average Vxc (eV)= -9.56075
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 2, wtk= 0.50000, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
|
|
-18.05411 12.54450
|
|
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 : 1.75417135334097E+00
|
|
hartree : 3.13751872051879E-01
|
|
xc : -8.54483626541714E-01
|
|
Ewald energy : -1.69266672070162E+00
|
|
psp_core : 5.60737958968036E-01
|
|
local_psp : -2.46401193809769E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.38250110098013E+00
|
|
total_energy_eV : -6.48311520056430E+01
|
|
band_energy : -1.20038189648039E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.29958651E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.29958651E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.29958651E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.8235E+02 GPa]
|
|
- sigma(1 1)= -3.82351488E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.82351488E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.82351488E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 4.3000000000E+00 4.3000000000E+00 4.3000000000E+00 Bohr
|
|
amu 4.00260200E+00
|
|
diemac 3.00000000E+00
|
|
ecut 6.00000000E+00 Hartree
|
|
enunit 2
|
|
etotal1 -2.3825011010E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
jdtset 1
|
|
kpt -1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
kptrlatt 2 0 2 0 2 2 -2 -2 0
|
|
kptrlen 8.60000000E+00
|
|
P mkmem 2
|
|
natom 1
|
|
nband 2
|
|
ndtset 1
|
|
ngfft 10 10 10
|
|
nkpt 2
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 0.000000
|
|
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
|
|
strten1 -1.2995865101E-02 -1.2995865101E-02 -1.2995865101E-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
|
|
tolvrs 1.00000000E-13
|
|
typat 1
|
|
wtk 0.50000 0.50000
|
|
znucl 2.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
|
|
- using density-functional theory.
|
|
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
|
|
- Comment: Some pseudopotential generated using the FHI code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
|
|
-
|
|
- [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= 0.4 wall= 0.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 4 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 0.4 wall= 0.9
|