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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 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t06/t06.abi
- output file -> t06.abo
- root for input files -> t06i
- root for output files -> t06o
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 = 4
lnmax = 4 mgfft = 12 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 8
mpw = 69 nfft = 1728 nkpt = 8
================================================================================
P This job should need less than 1.848 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.053 Mbytes ; DEN or POT disk file : 0.015 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 = 4
lnmax = 4 mgfft = 12 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 12 mffmem = 1 mkmem = 8
mpw = 70 nfft = 1728 nkpt = 8
================================================================================
P This job should need less than 2.070 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.105 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 12 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 8
mpw = 69 nfft = 1728 nkpt = 8
================================================================================
P This job should need less than 2.243 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.103 Mbytes ; DEN or POT disk file : 0.028 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 7.2565483503E+00 7.2565483503E+00 7.2565483503E+00 Bohr
amu 1.92220000E+02
bs_loband1 0
bs_loband2 0
bs_loband3 0 0
ecut 6.00000000E+00 Hartree
- fftalg 512
iatsph1 1
iatsph2 1
iatsph3 1
istwfk1 2 0 3 0 0 0 7 0
istwfk2 1 0 1 0 0 0 1 0
istwfk3 2 0 3 0 0 0 7 0
ixc 11
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.05246182E+01
P mkmem 8
natom 1
natsph1 1
natsph2 1
natsph3 1
nband1 6
nband2 12
nband3 6
ndtset 3
ngfft 12 12 12
nkpt 8
nspden1 1
nspden2 1
nspden3 2
nspinor1 1
nspinor2 2
nspinor3 1
nsppol1 1
nsppol2 1
nsppol3 2
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occopt 7
prtdos 3
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
so_psp 0
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
toldfe 1.00000000E-10 Hartree
tsmear 1.00000000E-03 Hartree
typat 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
znucl 77.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== 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: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-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)= 0.0000000 3.6282742 3.6282742 G(1)= -0.1378066 0.1378066 0.1378066
R(2)= 3.6282742 0.0000000 3.6282742 G(2)= 0.1378066 -0.1378066 0.1378066
R(3)= 3.6282742 3.6282742 0.0000000 G(3)= 0.1378066 0.1378066 -0.1378066
Unit cell volume ucvol= 9.5527913E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.12093
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/77Ir.GGA.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/77Ir.GGA.fhi
- iridium, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l= 0 local
- 77.00000 9.00000 11001 znucl, zion, pspdat
6 11 3 0 565 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm : epsatm= 85.45500184
--- l ekb(1:nproj) -->
1 0.500945
2 -4.803259
3 -2.393077
pspatm: atomic psp has been read and splines computed
7.69095017E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 66.953 66.893
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -18.608863364238 -1.861E+01 6.794E-02 3.895E+00
ETOT 2 -18.623245183548 -1.438E-02 1.126E-01 3.547E-02
ETOT 3 -18.623274874918 -2.969E-05 1.414E-01 4.734E-04
ETOT 4 -18.623275641113 -7.662E-07 1.445E-02 1.459E-06
ETOT 5 -18.623275643980 -2.868E-09 1.937E-04 4.025E-09
ETOT 6 -18.623275643989 -8.153E-12 4.172E-05 4.328E-11
ETOT 7 -18.623275643989 -8.171E-14 3.150E-06 1.802E-13
At SCF step 7, etot is converged :
for the second time, diff in etot= 8.171E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44144873E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44144873E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44144873E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.6282742, 3.6282742, ]
- [ 3.6282742, 0.0000000, 3.6282742, ]
- [ 3.6282742, 3.6282742, 0.0000000, ]
lattice_lengths: [ 5.13115, 5.13115, 5.13115, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 9.5527913E+01
convergence: {deltae: -8.171E-14, res2: 1.802E-13, residm: 3.150E-06, diffor: null, }
etotal : -1.86232756E+01
entropy : 0.00000000E+00
fermie : -3.94547524E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44144873E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44144873E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44144873E-02, ]
pressure_GPa: -7.1830E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ir]
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 4.86834770
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 65.936E-09; max= 31.504E-07
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= 7.256548350281 7.256548350281 7.256548350281 bohr
= 3.840000000000 3.840000000000 3.840000000000 angstroms
prteigrs : about to open file t06o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.03945 Average Vxc (hartree)= -0.49133
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 6, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.55862 -0.15329 -0.15329 -0.15329 -0.08318 -0.08318
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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 : 1.15212825489410E+01
hartree : 3.41322563100673E-01
xc : -3.68591452940783E+00
Ewald energy : -2.55888757351726E+01
psp_core : 8.05099781419975E+00
local_psp : -1.71205159969693E-01
non_local_psp : -9.09083909298237E+00
internal : -1.86232315912911E+01
'-kT*entropy' : -4.40526975688774E-05
total_energy : -1.86232756439887E+01
total_energy_eV : -5.06765102279165E+02
band_energy : -1.86455065793884E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44144873E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44144873E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44144873E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1830E+02 GPa]
- sigma(1 1)= 7.18298895E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.18298895E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.18298895E+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: 1, nkpt: 8, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-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)= 0.0000000 3.6282742 3.6282742 G(1)= -0.1378066 0.1378066 0.1378066
R(2)= 3.6282742 0.0000000 3.6282742 G(2)= 0.1378066 -0.1378066 0.1378066
R(3)= 3.6282742 3.6282742 0.0000000 G(3)= 0.1378066 0.1378066 -0.1378066
Unit cell volume ucvol= 9.5527913E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.12093
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 66.953 66.893
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -18.604050665915 -1.860E+01 1.113E-01 3.903E+00
ETOT 2 -18.623241091201 -1.919E-02 5.482E-02 3.759E-02
ETOT 3 -18.623275055435 -3.396E-05 4.967E-02 5.049E-04
ETOT 4 -18.623275640835 -5.854E-07 1.549E-03 2.170E-06
ETOT 5 -18.623275643976 -3.141E-09 9.283E-06 4.665E-09
ETOT 6 -18.623275643989 -1.261E-11 3.542E-07 1.311E-11
ETOT 7 -18.623275643989 -1.386E-13 2.267E-07 3.635E-14
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.386E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44144874E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44144874E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44144874E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.6282742, 3.6282742, ]
- [ 3.6282742, 0.0000000, 3.6282742, ]
- [ 3.6282742, 3.6282742, 0.0000000, ]
lattice_lengths: [ 5.13115, 5.13115, 5.13115, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 9.5527913E+01
convergence: {deltae: -1.386E-13, res2: 3.635E-14, residm: 2.267E-07, diffor: null, }
etotal : -1.86232756E+01
entropy : 0.00000000E+00
fermie : -3.94547463E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44144874E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44144874E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44144874E-02, ]
pressure_GPa: -7.1830E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ir]
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 4.86834767
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.128E-10; max= 22.666E-08
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= 7.256548350281 7.256548350281 7.256548350281 bohr
= 3.840000000000 3.840000000000 3.840000000000 angstroms
prteigrs : about to open file t06o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.03945 Average Vxc (hartree)= -0.49133
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.55862 -0.55862 -0.15329 -0.15329 -0.15329 -0.15329 -0.15329 -0.15329
-0.08318 -0.08318 -0.08318 -0.08318
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.15212824915377E+01
hartree : 3.41322553914084E-01
xc : -3.68591452552290E+00
Ewald energy : -2.55888757351726E+01
psp_core : 8.05099781419975E+00
local_psp : -1.71205166399579E-01
non_local_psp : -9.09083902385157E+00
internal : -1.86232315912951E+01
'-kT*entropy' : -4.40526935687372E-05
total_energy : -1.86232756439887E+01
total_energy_eV : -5.06765102279165E+02
band_energy : -1.86455061362028E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44144874E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44144874E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44144874E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1830E+02 GPa]
- sigma(1 1)= 7.18298897E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.18298897E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.18298897E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 8, mband: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 69, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-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)= 0.0000000 3.6282742 3.6282742 G(1)= -0.1378066 0.1378066 0.1378066
R(2)= 3.6282742 0.0000000 3.6282742 G(2)= 0.1378066 -0.1378066 0.1378066
R(3)= 3.6282742 3.6282742 0.0000000 G(3)= 0.1378066 0.1378066 -0.1378066
Unit cell volume ucvol= 9.5527913E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.12093
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 66.953 66.893
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -18.608863364238 -1.86E+01 6.79E-02 7.79E+00 0.000
ETOT 2 -18.623245183548 -1.44E-02 1.13E-01 7.09E-02 0.000
ETOT 3 -18.623274874918 -2.97E-05 1.41E-01 9.47E-04 0.000
ETOT 4 -18.623275641113 -7.66E-07 1.45E-02 2.92E-06 0.000
ETOT 5 -18.623275643980 -2.87E-09 1.94E-04 8.05E-09 0.000
ETOT 6 -18.623275643989 -8.11E-12 4.17E-05 8.66E-11 0.000
ETOT 7 -18.623275643989 -1.21E-13 3.15E-06 3.60E-13 0.000
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.208E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44144873E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44144873E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44144873E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.6282742, 3.6282742, ]
- [ 3.6282742, 0.0000000, 3.6282742, ]
- [ 3.6282742, 3.6282742, 0.0000000, ]
lattice_lengths: [ 5.13115, 5.13115, 5.13115, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 9.5527913E+01
convergence: {deltae: -1.208E-13, res2: 3.603E-13, residm: 3.150E-06, diffor: null, }
etotal : -1.86232756E+01
entropy : 0.00000000E+00
fermie : -3.94547524E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44144873E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44144873E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44144873E-02, ]
pressure_GPa: -7.1830E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ir]
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 2.434174 2.434174 4.868348 0.000000
---------------------------------------------------------------------
Sum: 2.434174 2.434174 4.868348 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= 65.936E-09; max= 31.504E-07
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= 7.256548350281 7.256548350281 7.256548350281 bohr
= 3.840000000000 3.840000000000 3.840000000000 angstroms
prteigrs : about to open file t06o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.03945 Average Vxc (hartree)= -0.49133
Magnetization (Bohr magneton)= 0.00000000E+00
Total spin up = 4.50000000E+00 Total spin down = 4.50000000E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.55862 -0.15329 -0.15329 -0.15329 -0.08318 -0.08318
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.55862 -0.15329 -0.15329 -0.15329 -0.08318 -0.08318
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.15212825489412E+01
hartree : 3.41322563100703E-01
xc : -3.68591452940787E+00
Ewald energy : -2.55888757351726E+01
psp_core : 8.05099781419975E+00
local_psp : -1.71205159969677E-01
non_local_psp : -9.09083909298262E+00
internal : -1.86232315912911E+01
'-kT*entropy' : -4.40526975688360E-05
total_energy : -1.86232756439887E+01
total_energy_eV : -5.06765102279165E+02
band_energy : -1.86455065793893E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44144873E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44144873E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44144873E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1830E+02 GPa]
- sigma(1 1)= 7.18298895E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.18298895E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.18298895E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.2565483503E+00 7.2565483503E+00 7.2565483503E+00 Bohr
amu 1.92220000E+02
bs_loband1 0
bs_loband2 0
bs_loband3 0 0
ecut 6.00000000E+00 Hartree
etotal1 -1.8623275644E+01
etotal2 -1.8623275644E+01
etotal3 -1.8623275644E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
iatsph1 1
iatsph2 1
iatsph3 1
istwfk1 2 0 3 0 0 0 7 0
istwfk2 1 0 1 0 0 0 1 0
istwfk3 2 0 3 0 0 0 7 0
ixc 11
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.05246182E+01
P mkmem 8
natom 1
natsph1 1
natsph2 1
natsph3 1
nband1 6
nband2 12
nband3 6
ndtset 3
ngfft 12 12 12
nkpt 8
nspden1 1
nspden2 1
nspden3 2
nspinor1 1
nspinor2 2
nspinor3 1
nsppol1 1
nsppol2 1
nsppol3 2
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.874356 1.874356
2.000000 2.000000 2.000000 2.000000 0.001288 0.001288
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.937178 0.937178 0.937178 0.937178
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000644 0.000644 0.000644 0.000644
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.937178 0.937178
1.000000 1.000000 1.000000 1.000000 0.000644 0.000644
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.937178 0.937178
1.000000 1.000000 1.000000 1.000000 0.000644 0.000644
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occopt 7
prtdos 3
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
so_psp 0
spgroup 225
strten1 2.4414487302E-02 2.4414487302E-02 2.4414487302E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.4414487378E-02 2.4414487378E-02 2.4414487378E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 2.4414487302E-02 2.4414487302E-02 2.4414487302E-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
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
toldfe 1.00000000E-10 Hartree
tsmear 1.00000000E-03 Hartree
typat 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
znucl 77.00000
================================================================================
- 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= 1.4 wall= 1.5
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