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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t79/t79.abi
- output file -> t79.abo
- root for input files -> t79i
- root for output files -> t79o
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 = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 2
mpw = 402 nfft = 8000 nkpt = 2
================================================================================
P This job should need less than 5.219 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.198 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
================================================================================
DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 2
mpw = 402 nfft = 8000 nkpt = 2
================================================================================
P This job should need less than 3.266 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.198 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
================================================================================
DATASET 3 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 3
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 4
- mkqmem = 4 mk1mem = 4 mpw = 402
nfft = 8000 nkpt = 4
================================================================================
P This job should need less than 4.563 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.395 Mbytes ; DEN or POT disk file : 0.124 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 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01
dilatmx 1.10000000E+00
ecut 1.80000000E+01 Hartree
- fftalg 512
getden1 0
getden2 -1
getden3 0
getwfk1 0
getwfk2 -1
getwfk3 -1
iscf1 7
iscf2 -2
iscf3 7
jdtset 1 2 3
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 9.38771538E+00
P mkmem1 2
P mkmem2 2
P mkmem3 4
P mkqmem1 2
P mkqmem2 2
P mkqmem3 4
P mk1mem1 2
P mk1mem2 2
P mk1mem3 4
natom 1
nband1 8
nband2 8
nband3 8
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 20 20 20
nkpt1 2
nkpt2 2
nkpt3 4
nqpt1 0
nqpt2 0
nqpt3 1
nspden 2
nsppol 2
nstep 50
nsym 48
ntypat 1
occ1 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
optdriver1 0
optdriver2 0
optdriver3 1
prtpot1 0
prtpot2 0
prtpot3 1
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 0 0
rfstrs1 0
rfstrs2 0
rfstrs3 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
spinat1 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat3 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
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-08
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-08
tolwfr3 0.00000000E+00
typat 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.75000
wtk3 0.25000 0.25000 0.25000 0.25000
znucl 26.00000
================================================================================
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: 2, mband: 8, nsppol: 2, nspinor: 1, nspden: 2, mpw: 402, }
cutoff_energies: {ecut: 18.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+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= 20 20 20
ecut(hartree)= 21.780 => boxcut(ratio)= 2.03324
--- 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 391.500 391.062
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -23.445956456679 -2.34E+01 5.39E-02 3.23E+03 1.999
ETOT 2 -23.903547411808 -4.58E-01 6.90E-04 1.90E+03 0.607
ETOT 3 -24.676247621701 -7.73E-01 2.48E-02 1.30E+01 1.551
ETOT 4 -24.682847723871 -6.60E-03 3.16E-02 8.88E-01 1.827
ETOT 5 -24.685947040049 -3.10E-03 2.51E-04 5.46E-01 2.197
ETOT 6 -24.691326830944 -5.38E-03 1.60E-04 5.61E-02 3.191
ETOT 7 -24.691106616343 2.20E-04 1.47E-05 1.35E-01 3.111
ETOT 8 -24.691299247987 -1.93E-04 3.55E-05 9.42E-02 3.410
ETOT 9 -24.691440969481 -1.42E-04 1.52E-06 1.49E-02 3.357
ETOT 10 -24.691471306195 -3.03E-05 1.92E-06 1.74E-03 3.285
ETOT 11 -24.691476860269 -5.55E-06 1.98E-07 4.93E-05 3.310
ETOT 12 -24.691477009292 -1.49E-07 2.12E-09 2.18E-06 3.307
ETOT 13 -24.691477014522 -5.23E-09 7.23E-11 5.11E-07 3.307
ETOT 14 -24.691477016235 -1.71E-09 3.67E-11 1.09E-10 3.306
ETOT 15 -24.691477016235 -1.60E-13 5.45E-12 2.44E-13 3.306
At SCF step 15 vres2 = 2.44E-13 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.61389158E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.61389158E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.61389158E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: -1.599E-13, res2: 2.445E-13, residm: 5.446E-12, diffor: null, }
etotal : -2.46914770E+01
entropy : 0.00000000E+00
fermie : -2.62926938E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.61389158E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.61389158E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.61389158E-02, ]
pressure_GPa: -4.7482E+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 4.574615 1.473416 6.048031 3.101199
---------------------------------------------------------------------
Sum: 4.574615 1.473416 6.048031 3.101199
Total magnetization (from the atomic spheres): 3.101199
Total magnetization (exact up - dn): 3.306436
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 67.403E-14; max= 54.455E-13
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= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t79o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.26293 Average Vxc (hartree)= -0.51533
Magnetization (Bohr magneton)= 3.30643563E+00
Total spin up = 5.65321781E+00 Total spin down = 2.34678219E+00
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.42354 -0.42354 -0.42354 -0.32498 -0.32498 0.02551 0.02551 0.02551
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 0.99799 0.99799 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32720 -0.32720 -0.32720 -0.19969 -0.19969 0.09176 0.09176 0.09176
occupation numbers for kpt# 1
0.99839 0.99839 0.99839 0.00179 0.00179 0.00000 0.00000 0.00000
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 : 2.46230735265350E+01
hartree : 2.49107531034855E+00
xc : -1.05367761982281E+01
Ewald energy : -2.14862491483900E+01
psp_core : 6.23368243229720E+00
local_psp : 2.08991424647061E+00
non_local_psp : -2.80934782062905E+01
internal : -2.46787580372572E+01
'-kT*entropy' : -1.27189789774520E-02
total_energy : -2.46914770162347E+01
total_energy_eV : -6.71889259159129E+02
band_energy : -2.88874099954059E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.61389158E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.61389158E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.61389158E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.7482E+02 GPa]
- sigma(1 1)= 4.74823217E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.74823217E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.74823217E+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: 2, mband: 8, nsppol: 2, nspinor: 1, nspden: 2, mpw: 402, }
cutoff_energies: {ecut: 18.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+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= 20 20 20
ecut(hartree)= 21.780 => boxcut(ratio)= 2.03324
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t79o_DS1_WFK
================================================================================
prteigrs : about to open file t79o_DS2_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.25000 0.25000 0.25000), residuals and eigenvalues=
1.67E-17 1.74E-17 1.72E-17 4.64E-17 2.77E-17 1.37E-14 7.49E-14 1.16E-14
-4.2354E-01 -4.2354E-01 -4.2354E-01 -3.2498E-01 -3.2498E-01 2.5514E-02
2.5514E-02 2.5514E-02
prteigrs : prtvol=0 or 1, do not print more k-points.
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.25000 0.25000 0.25000), residuals and eigenvalues=
1.79E-17 1.71E-17 1.80E-17 1.24E-16 2.05E-17 1.32E-12 8.71E-12 5.31E-12
-3.2720E-01 -3.2720E-01 -3.2720E-01 -1.9969E-01 -1.9969E-01 9.1762E-02
9.1762E-02 9.1762E-02
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 1.324E-12, diffor: 0.000E+00, }
etotal : -2.46914770E+01
entropy : 0.00000000E+00
fermie : -2.62926938E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
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 4.574615 1.473416 6.048031 3.101199
---------------------------------------------------------------------
Sum: 4.574615 1.473416 6.048031 3.101199
Total magnetization (from the atomic spheres): 3.101199
Total magnetization (exact up - dn): 3.306436
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.826E-15; max= 13.243E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t79o_DS2_EIG
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.42354 -0.42354 -0.42354 -0.32498 -0.32498 0.02551 0.02551 0.02551
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32720 -0.32720 -0.32720 -0.19969 -0.19969 0.09176 0.09176 0.09176
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 4, mband: 8, nsppol: 2, nspinor: 1, nspden: 2, mpw: 402, }
cutoff_energies: {ecut: 18.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfstrs: 3, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 21.780 => boxcut(ratio)= 2.03324
--------------------------------------------------------------------------------
symkchk : k-point set has full space-group symmetry.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 4
2) idir= 1 ipert= 5
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 16 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.568876159460 -6.619E+01 1.703E-01 5.638E+03
ETOT 2 11.417411988839 -3.151E+00 8.980E-02 1.821E+03
ETOT 3 9.9416038468242 -1.476E+00 8.686E-03 4.249E+00
ETOT 4 9.9322778534074 -9.326E-03 5.165E-05 6.544E-01
ETOT 5 9.9294825052470 -2.795E-03 3.991E-06 1.154E-01
ETOT 6 9.9285830722502 -8.994E-04 7.461E-07 2.161E-03
ETOT 7 9.9285654116284 -1.766E-05 1.665E-08 1.013E-05
ETOT 8 9.9285653916035 -2.002E-08 7.595E-11 1.784E-07
ETOT 9 9.9285653913826 -2.209E-10 3.096E-12 1.938E-09
At SCF step 9 vres2 = 1.94E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.123E-14; max= 30.955E-13
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.81854052E+01 eigvalue= 3.56220593E+00 local= -3.93933709E-01
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.91330835E-01 Hartree= 5.08082548E+00 xc= -1.57792951E+00
kin1= -5.34976434E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 1.98791503E+00 enl0= -4.87730479E+00 enl1= -8.94959266E+01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.08350554E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -6.57402563E-01 fr.kin= 3.28307648E+01 fr.loc= -3.45652878E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 4.71007861E+01 fr.xc= 3.16629334E-01 Ewald= -1.60431044E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 6.23368243E+00
Resulting in :
2DEtotal= 0.9928565391E+01 Ha. Also 2DEtotal= 0.270170004044E+03 eV
(2DErelax= -7.0835055436E+01 Ha. 2DEnonrelax= 8.0763620827E+01 Ha)
( non-var. 2DEtotal : 9.9285658838E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 8 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.7742202489919 -4.072E+01 1.210E+00 2.899E+03
ETOT 2 4.6678742036229 -2.106E+00 2.790E-02 5.010E+02
ETOT 3 4.1459936606298 -5.219E-01 1.657E-03 2.045E+00
ETOT 4 4.1426631853325 -3.330E-03 1.037E-04 3.776E-01
ETOT 5 4.1424102673811 -2.529E-04 2.353E-06 6.325E-04
ETOT 6 4.1424095057845 -7.616E-07 1.249E-06 2.303E-06
ETOT 7 4.1424095031609 -2.624E-09 2.740E-07 1.727E-07
ETOT 8 4.1424095030188 -1.421E-10 1.337E-07 2.279E-10
At SCF step 8 vres2 = 2.28E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.162E-10; max= 13.371E-08
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.98315156E+01 eigvalue= 2.17443531E+00 local= -5.65041699E-01
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -8.19414665E-01 Hartree= 6.19400273E+00 xc= -8.89564832E-01
kin1= -2.52096000E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 6.42687838E-01 enl0= -5.96448600E-01 enl1= -6.41108186E+01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.33482469E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -8.64779398E-02 fr.kin= 1.64153824E+01 fr.loc= -5.10761388E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 3.14177637E+01 fr.xc= 4.68405450E-01 Ewald= 4.38319674E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.4142409503E+01 Ha. Also 2DEtotal= 0.112720695092E+03 eV
(2DErelax= -4.3348246920E+01 Ha. 2DEnonrelax= 4.7490656423E+01 Ha)
( non-var. 2DEtotal : 4.1424091069E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
cartesian coordinates for strain terms (1/ucvol factor
for elastic tensor components not included)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 0.0000000018 0.0000000000
1 1 1 5 0.0000000004 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 -0.0000000009 0.0000000000
2 1 1 5 0.0000000005 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 1 4 -0.0000000025 0.0000000000
3 1 1 5 -0.0000000006 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
1 4 1 4 9.9285658838 0.0000000000
1 4 1 5 -0.0000000466 0.0000000000
2 4 1 4 3.0755471410 0.0000000000
2 4 1 5 0.0000000167 0.0000000000
3 4 1 4 3.0755471416 0.0000000000
3 4 1 5 0.0000000167 0.0000000000
1 5 1 4 0.0000000011 0.0000000000
1 5 1 5 4.1424091069 0.0000000000
2 5 1 4 -0.0000000027 0.0000000000
2 5 1 5 0.0000000040 0.0000000000
3 5 1 4 0.0000000056 0.0000000000
3 5 1 5 -0.0000000020 0.0000000000
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 0.1247149905 0.0000000000
1 4 1 5 -0.0000000006 0.0000000000
2 4 1 4 0.0386326522 0.0000000000
2 4 1 5 0.0000000002 0.0000000000
3 4 1 4 0.0386326522 0.0000000000
3 4 1 5 0.0000000002 0.0000000000
1 5 1 4 0.0000000000 0.0000000000
1 5 1 5 0.0520337497 0.0000000000
2 5 1 4 -0.0000000000 0.0000000000
2 5 1 5 0.0000000001 0.0000000000
3 5 1 4 0.0000000001 0.0000000000
3 5 1 5 -0.0000000000 0.0000000000
Internal strain coupling parameters, in cartesian coordinates,
zero average net force deriv. has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 -0.0000000000 0.0000000000
1 1 1 5 -0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 1 5 -0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 1 5 -0.0000000000 0.0000000000
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01
dilatmx 1.10000000E+00
ecut 1.80000000E+01 Hartree
etotal1 -2.4691477016E+01
etotal3 4.1424095030E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
getden3 0
getwfk1 0
getwfk2 -1
getwfk3 -1
iscf1 7
iscf2 -2
iscf3 7
jdtset 1 2 3
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 9.38771538E+00
P mkmem1 2
P mkmem2 2
P mkmem3 4
P mkqmem1 2
P mkqmem2 2
P mkqmem3 4
P mk1mem1 2
P mk1mem2 2
P mk1mem3 4
natom 1
nband1 8
nband2 8
nband3 8
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 20 20 20
nkpt1 2
nkpt2 2
nkpt3 4
nqpt1 0
nqpt2 0
nqpt3 1
nspden 2
nsppol 2
nstep 50
nsym 48
ntypat 1
occ1 1.000000 1.000000 1.000000 0.997986 0.997986 0.000000
0.000000 0.000000
1.000000 0.999994 0.999950 0.999950 0.999088 0.873318
0.000000 0.000000
0.998386 0.998386 0.998386 0.001789 0.001789 0.000000
0.000000 0.000000
1.000000 0.842376 0.141648 0.141648 0.003700 0.000092
0.000000 0.000000
occ3 1.000000 1.000000 1.000000 0.997986 0.997986 0.000000
0.000000 0.000000
1.000000 0.999994 0.999950 0.999950 0.999088 0.873318
0.000000 0.000000
1.000000 0.999994 0.999950 0.999950 0.999088 0.873318
0.000000 0.000000
1.000000 0.999994 0.999950 0.999950 0.999088 0.873318
0.000000 0.000000
0.998386 0.998386 0.998386 0.001789 0.001789 0.000000
0.000000 0.000000
1.000000 0.842376 0.141648 0.141648 0.003700 0.000092
0.000000 0.000000
1.000000 0.842376 0.141648 0.141648 0.003700 0.000092
0.000000 0.000000
1.000000 0.842376 0.141648 0.141648 0.003700 0.000092
0.000000 0.000000
occopt 3
optdriver1 0
optdriver2 0
optdriver3 1
prtpot1 0
prtpot2 0
prtpot3 1
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 0 0
rfstrs1 0
rfstrs2 0
rfstrs3 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
spinat1 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten1 1.6138915815E-02 1.6138915815E-02 1.6138915815E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-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
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-08
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-08
tolwfr3 0.00000000E+00
typat 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.75000
wtk3 0.25000 0.25000 0.25000 0.25000
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] Metric tensor formulation of strain in density-functional perturbation theory,
- D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005).
- Comment: Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005
-
- [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= 2.0 wall= 2.1
================================================================================
Calculation completed.
.Delivered 13 WARNINGs and 10 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.0 wall= 2.1
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