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.Version 10.3.4.7 of ABINIT, released Dec 2025.
.(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 : Sun 23 Feb 2025.
- ( at 16h06 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/TestBot_MPI1/tutorespfn_teph4vpq_1-teph4vpq_2-teph4vpq_3-teph4vpq_4-teph4vpq_5-teph4vpq_6-teph4vpq_7-teph4vpq_8-teph4vpq_9-teph4vpq_10/teph4vpq_2.abi
- output file -> teph4vpq_2.abo
- root for input files -> teph4vpq_2i
- root for output files -> teph4vpq_2o
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 = -2 lmnmax = 5
lnmax = 5 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 4
mpw = 896 nfft = 27000 nkpt = 4
================================================================================
P This job should need less than 6.665 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.330 Mbytes ; DEN or POT disk file : 0.208 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 = -2 lmnmax = 5
lnmax = 5 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 8
mpw = 896 nfft = 27000 nkpt = 8
================================================================================
P This job should need less than 7.038 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.658 Mbytes ; DEN or POT disk file : 0.208 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 = -2 lmnmax = 5
lnmax = 5 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 10
mpw = 899 nfft = 27000 nkpt = 10
================================================================================
P This job should need less than 7.228 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.825 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 5
lnmax = 5 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 84
mpw = 905 nfft = 27000 nkpt = 84
================================================================================
P This job should need less than 14.201 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 6.962 Mbytes ; DEN or POT disk file : 0.208 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 7.6750000000E+00 7.6750000000E+00 7.6750000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ecut 3.00000000E+01 Hartree
- fftalg 512
iscf -2
istwfk1 2 0 0 0
istwfk2 2 0 3 0 0 0 7 0
istwfk3 2 0 0 0 0 0 0 0 0 0
istwfk4 2 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 11
jdtset 1 2 3 4
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kpt2 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
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 2.00000000E-01 0.00000000E+00
4.00000000E-01 2.00000000E-01 0.00000000E+00
-4.00000000E-01 2.00000000E-01 0.00000000E+00
-2.00000000E-01 2.00000000E-01 0.00000000E+00
4.00000000E-01 4.00000000E-01 0.00000000E+00
-4.00000000E-01 4.00000000E-01 0.00000000E+00
-4.00000000E-01 4.00000000E-01 2.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
7.69230769E-02 0.00000000E+00 0.00000000E+00
1.53846154E-01 0.00000000E+00 0.00000000E+00
2.30769231E-01 0.00000000E+00 0.00000000E+00
3.07692308E-01 0.00000000E+00 0.00000000E+00
3.84615385E-01 0.00000000E+00 0.00000000E+00
4.61538462E-01 0.00000000E+00 0.00000000E+00
7.69230769E-02 7.69230769E-02 0.00000000E+00
1.53846154E-01 7.69230769E-02 0.00000000E+00
2.30769231E-01 7.69230769E-02 0.00000000E+00
3.07692308E-01 7.69230769E-02 0.00000000E+00
3.84615385E-01 7.69230769E-02 0.00000000E+00
4.61538462E-01 7.69230769E-02 0.00000000E+00
-4.61538462E-01 7.69230769E-02 0.00000000E+00
-3.84615385E-01 7.69230769E-02 0.00000000E+00
-3.07692308E-01 7.69230769E-02 0.00000000E+00
-2.30769231E-01 7.69230769E-02 0.00000000E+00
-1.53846154E-01 7.69230769E-02 0.00000000E+00
-7.69230769E-02 7.69230769E-02 0.00000000E+00
1.53846154E-01 1.53846154E-01 0.00000000E+00
2.30769231E-01 1.53846154E-01 0.00000000E+00
3.07692308E-01 1.53846154E-01 0.00000000E+00
3.84615385E-01 1.53846154E-01 0.00000000E+00
4.61538462E-01 1.53846154E-01 0.00000000E+00
-4.61538462E-01 1.53846154E-01 0.00000000E+00
-3.84615385E-01 1.53846154E-01 0.00000000E+00
-3.07692308E-01 1.53846154E-01 0.00000000E+00
-2.30769231E-01 1.53846154E-01 0.00000000E+00
-1.53846154E-01 1.53846154E-01 0.00000000E+00
2.30769231E-01 2.30769231E-01 0.00000000E+00
3.07692308E-01 2.30769231E-01 0.00000000E+00
3.84615385E-01 2.30769231E-01 0.00000000E+00
4.61538462E-01 2.30769231E-01 0.00000000E+00
-4.61538462E-01 2.30769231E-01 0.00000000E+00
-3.84615385E-01 2.30769231E-01 0.00000000E+00
-3.07692308E-01 2.30769231E-01 0.00000000E+00
-2.30769231E-01 2.30769231E-01 0.00000000E+00
3.07692308E-01 3.07692308E-01 0.00000000E+00
3.84615385E-01 3.07692308E-01 0.00000000E+00
4.61538462E-01 3.07692308E-01 0.00000000E+00
-4.61538462E-01 3.07692308E-01 0.00000000E+00
-3.84615385E-01 3.07692308E-01 0.00000000E+00
-3.07692308E-01 3.07692308E-01 0.00000000E+00
3.84615385E-01 3.84615385E-01 0.00000000E+00
4.61538462E-01 3.84615385E-01 0.00000000E+00
-4.61538462E-01 3.84615385E-01 0.00000000E+00
-3.84615385E-01 3.84615385E-01 0.00000000E+00
4.61538462E-01 4.61538462E-01 0.00000000E+00
-4.61538462E-01 4.61538462E-01 0.00000000E+00
2.30769231E-01 1.53846154E-01 7.69230769E-02
outvar_i_n : Printing only first 50 k-points.
kptrlatt1 3 0 0 0 3 0 0 0 3
kptrlatt2 4 0 0 0 4 0 0 0 4
kptrlatt3 5 0 0 0 5 0 0 0 5
kptrlatt4 13 0 0 0 13 0 0 0 13
kptrlen1 1.62811336E+01
kptrlen2 2.17081782E+01
kptrlen3 2.71352227E+01
kptrlen4 7.05515791E+01
P mkmem1 4
P mkmem2 8
P mkmem3 10
P mkmem4 84
natom 2
nband1 6
nband2 6
nband3 6
nband4 6
nbdbuf 2
ndtset 4
ngfft 30 30 30
nkpt1 4
nkpt2 8
nkpt3 10
nkpt4 84
nstep 100
nsym 48
ntypat 2
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 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
tolwfr 1.00000000E-20
typat 1 2
wtk1 0.03704 0.29630 0.22222 0.44444
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.00800 0.06400 0.06400 0.04800 0.19200 0.19200
0.09600 0.04800 0.09600 0.19200
wtk4 0.00046 0.00364 0.00364 0.00364 0.00364 0.00364
0.00364 0.00273 0.01092 0.01092 0.01092 0.01092
0.01092 0.01092 0.01092 0.01092 0.01092 0.01092
0.00546 0.00273 0.01092 0.01092 0.01092 0.01092
0.01092 0.01092 0.01092 0.01092 0.00546 0.00273
0.01092 0.01092 0.01092 0.01092 0.01092 0.01092
0.00546 0.00273 0.01092 0.01092 0.01092 0.01092
0.00546 0.00273 0.01092 0.01092 0.00546 0.00273
0.00546 0.01092
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0307175380E+00 2.0307175380E+00 2.0307175380E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8375000000E+00 3.8375000000E+00 3.8375000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 4, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 896, }
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename: getden from: LiF_eph_varpeq/gso_DEN.nc
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 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
Unit cell volume ucvol= 1.1302517E+02 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= 30 30 30
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24447
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= 37.782398 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/Li.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/Li.psp8
- Li ONCVPSP-3.2.3.1 r_core= 1.40824 1.10935
- 3.00000 3.00000 170503 znucl, zion, pspdat
8 11 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 2.74345787
--- l ekb(1:nproj) -->
0 -4.951544 -1.544797
1 -2.250662 -0.474685
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/F.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/F.psp8
- F ONCVPSP-3.2.3.1 r_core= 1.30942 1.45782 1.60379
- 9.00000 7.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 2.50000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 4.87626060
--- l ekb(1:nproj) -->
0 6.519403 1.070094
1 -3.955629 -1.291931
2 -2.441503
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph4vpq_2o_DS1_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.30E-21 2.93E-21 3.20E-21 4.49E-21 2.81E-21 5.95E-22
-1.5451E+00 -7.7056E-01 -4.0649E-02 -4.0649E-02 -4.0649E-02 2.8619E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8375000, 3.8375000, ]
- [ 3.8375000, 0.0000000, 3.8375000, ]
- [ 3.8375000, 3.8375000, 0.0000000, ]
lattice_lengths: [ 5.42704, 5.42704, 5.42704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1302517E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.488E-21, diffor: 0.000E+00, }
etotal : -3.19829261E+01
entropy : 0.00000000E+00
fermie : -4.06486899E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, F]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.31044713
2 2.00000 7.08570743
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.904E-22; max= 94.876E-22
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.03071753796412 2.03071753796412 2.03071753796412
length scales= 7.675000000000 7.675000000000 7.675000000000 bohr
= 4.061435075928 4.061435075928 4.061435075928 angstroms
prteigrs : about to open file teph4vpq_2o_DS1_EIG
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 6, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.54506 -0.77056 -0.04065 -0.04065 -0.04065 0.28619
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 896, }
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename: getden from: LiF_eph_varpeq/gso_DEN.nc
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 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
Unit cell volume ucvol= 1.1302517E+02 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= 30 30 30
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24447
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= 37.782398 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph4vpq_2o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.30E-21 2.93E-21 3.20E-21 4.49E-21 2.81E-21 5.95E-22
-1.5451E+00 -7.7056E-01 -4.0649E-02 -4.0649E-02 -4.0649E-02 2.8619E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8375000, 3.8375000, ]
- [ 3.8375000, 0.0000000, 3.8375000, ]
- [ 3.8375000, 3.8375000, 0.0000000, ]
lattice_lengths: [ 5.42704, 5.42704, 5.42704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1302517E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.737E-21, diffor: 0.000E+00, }
etotal : -3.19829261E+01
entropy : 0.00000000E+00
fermie : -4.06486899E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, F]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.31044713
2 2.00000 7.08570743
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.022E-22; max= 97.369E-22
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.03071753796412 2.03071753796412 2.03071753796412
length scales= 7.675000000000 7.675000000000 7.675000000000 bohr
= 4.061435075928 4.061435075928 4.061435075928 angstroms
prteigrs : about to open file teph4vpq_2o_DS2_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 6, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.54506 -0.77056 -0.04065 -0.04065 -0.04065 0.28619
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: 2, nkpt: 10, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 899, }
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename: getden from: LiF_eph_varpeq/gso_DEN.nc
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 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
Unit cell volume ucvol= 1.1302517E+02 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= 30 30 30
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24447
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= 37.782398 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph4vpq_2o_DS3_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.30E-21 2.93E-21 3.20E-21 4.49E-21 2.81E-21 5.95E-22
-1.5451E+00 -7.7056E-01 -4.0649E-02 -4.0649E-02 -4.0649E-02 2.8619E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8375000, 3.8375000, ]
- [ 3.8375000, 0.0000000, 3.8375000, ]
- [ 3.8375000, 3.8375000, 0.0000000, ]
lattice_lengths: [ 5.42704, 5.42704, 5.42704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1302517E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 8.783E-21, diffor: 0.000E+00, }
etotal : -3.19829261E+01
entropy : 0.00000000E+00
fermie : -4.06486899E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, F]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.31044713
2 2.00000 7.08570743
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.100E-22; max= 87.833E-22
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.03071753796412 2.03071753796412 2.03071753796412
length scales= 7.675000000000 7.675000000000 7.675000000000 bohr
= 4.061435075928 4.061435075928 4.061435075928 angstroms
prteigrs : about to open file teph4vpq_2o_DS3_EIG
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.00800, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.54506 -0.77056 -0.04065 -0.04065 -0.04065 0.28619
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 84, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 905, }
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename: getden from: LiF_eph_varpeq/gso_DEN.nc
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 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
Unit cell volume ucvol= 1.1302517E+02 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= 30 30 30
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24447
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= 37.782398 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph4vpq_2o_DS4_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.30E-21 2.93E-21 3.20E-21 4.49E-21 2.81E-21 5.95E-22
-1.5451E+00 -7.7056E-01 -4.0649E-02 -4.0649E-02 -4.0649E-02 2.8619E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8375000, 3.8375000, ]
- [ 3.8375000, 0.0000000, 3.8375000, ]
- [ 3.8375000, 3.8375000, 0.0000000, ]
lattice_lengths: [ 5.42704, 5.42704, 5.42704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1302517E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.920E-21, diffor: 0.000E+00, }
etotal : -3.19829261E+01
entropy : 0.00000000E+00
fermie : -4.06486899E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, F]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.31044713
2 2.00000 7.08570743
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.811E-22; max= 99.202E-22
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.03071753796412 2.03071753796412 2.03071753796412
length scales= 7.675000000000 7.675000000000 7.675000000000 bohr
= 4.061435075928 4.061435075928 4.061435075928 angstroms
prteigrs : about to open file teph4vpq_2o_DS4_EIG
Eigenvalues (hartree) for nkpt= 84 k points:
kpt# 1, nband= 6, wtk= 0.00046, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.54506 -0.77056 -0.04065 -0.04065 -0.04065 0.28619
prteigrs : prtvol=0 or 1, do not print more k-points.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6750000000E+00 7.6750000000E+00 7.6750000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ecut 3.00000000E+01 Hartree
- fftalg 512
iscf -2
istwfk1 2 0 0 0
istwfk2 2 0 3 0 0 0 7 0
istwfk3 2 0 0 0 0 0 0 0 0 0
istwfk4 2 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 11
jdtset 1 2 3 4
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kpt2 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
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 2.00000000E-01 0.00000000E+00
4.00000000E-01 2.00000000E-01 0.00000000E+00
-4.00000000E-01 2.00000000E-01 0.00000000E+00
-2.00000000E-01 2.00000000E-01 0.00000000E+00
4.00000000E-01 4.00000000E-01 0.00000000E+00
-4.00000000E-01 4.00000000E-01 0.00000000E+00
-4.00000000E-01 4.00000000E-01 2.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
7.69230769E-02 0.00000000E+00 0.00000000E+00
1.53846154E-01 0.00000000E+00 0.00000000E+00
2.30769231E-01 0.00000000E+00 0.00000000E+00
3.07692308E-01 0.00000000E+00 0.00000000E+00
3.84615385E-01 0.00000000E+00 0.00000000E+00
4.61538462E-01 0.00000000E+00 0.00000000E+00
7.69230769E-02 7.69230769E-02 0.00000000E+00
1.53846154E-01 7.69230769E-02 0.00000000E+00
2.30769231E-01 7.69230769E-02 0.00000000E+00
3.07692308E-01 7.69230769E-02 0.00000000E+00
3.84615385E-01 7.69230769E-02 0.00000000E+00
4.61538462E-01 7.69230769E-02 0.00000000E+00
-4.61538462E-01 7.69230769E-02 0.00000000E+00
-3.84615385E-01 7.69230769E-02 0.00000000E+00
-3.07692308E-01 7.69230769E-02 0.00000000E+00
-2.30769231E-01 7.69230769E-02 0.00000000E+00
-1.53846154E-01 7.69230769E-02 0.00000000E+00
-7.69230769E-02 7.69230769E-02 0.00000000E+00
1.53846154E-01 1.53846154E-01 0.00000000E+00
2.30769231E-01 1.53846154E-01 0.00000000E+00
3.07692308E-01 1.53846154E-01 0.00000000E+00
3.84615385E-01 1.53846154E-01 0.00000000E+00
4.61538462E-01 1.53846154E-01 0.00000000E+00
-4.61538462E-01 1.53846154E-01 0.00000000E+00
-3.84615385E-01 1.53846154E-01 0.00000000E+00
-3.07692308E-01 1.53846154E-01 0.00000000E+00
-2.30769231E-01 1.53846154E-01 0.00000000E+00
-1.53846154E-01 1.53846154E-01 0.00000000E+00
2.30769231E-01 2.30769231E-01 0.00000000E+00
3.07692308E-01 2.30769231E-01 0.00000000E+00
3.84615385E-01 2.30769231E-01 0.00000000E+00
4.61538462E-01 2.30769231E-01 0.00000000E+00
-4.61538462E-01 2.30769231E-01 0.00000000E+00
-3.84615385E-01 2.30769231E-01 0.00000000E+00
-3.07692308E-01 2.30769231E-01 0.00000000E+00
-2.30769231E-01 2.30769231E-01 0.00000000E+00
3.07692308E-01 3.07692308E-01 0.00000000E+00
3.84615385E-01 3.07692308E-01 0.00000000E+00
4.61538462E-01 3.07692308E-01 0.00000000E+00
-4.61538462E-01 3.07692308E-01 0.00000000E+00
-3.84615385E-01 3.07692308E-01 0.00000000E+00
-3.07692308E-01 3.07692308E-01 0.00000000E+00
3.84615385E-01 3.84615385E-01 0.00000000E+00
4.61538462E-01 3.84615385E-01 0.00000000E+00
-4.61538462E-01 3.84615385E-01 0.00000000E+00
-3.84615385E-01 3.84615385E-01 0.00000000E+00
4.61538462E-01 4.61538462E-01 0.00000000E+00
-4.61538462E-01 4.61538462E-01 0.00000000E+00
2.30769231E-01 1.53846154E-01 7.69230769E-02
outvar_i_n : Printing only first 50 k-points.
kptrlatt1 3 0 0 0 3 0 0 0 3
kptrlatt2 4 0 0 0 4 0 0 0 4
kptrlatt3 5 0 0 0 5 0 0 0 5
kptrlatt4 13 0 0 0 13 0 0 0 13
kptrlen1 1.62811336E+01
kptrlen2 2.17081782E+01
kptrlen3 2.71352227E+01
kptrlen4 7.05515791E+01
P mkmem1 4
P mkmem2 8
P mkmem3 10
P mkmem4 84
natom 2
nband1 6
nband2 6
nband3 6
nband4 6
nbdbuf 2
ndtset 4
ngfft 30 30 30
nkpt1 4
nkpt2 8
nkpt3 10
nkpt4 84
nstep 100
nsym 48
ntypat 2
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 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
tolwfr 1.00000000E-20
typat 1 2
wtk1 0.03704 0.29630 0.22222 0.44444
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.00800 0.06400 0.06400 0.04800 0.19200 0.19200
0.09600 0.04800 0.09600 0.19200
wtk4 0.00046 0.00364 0.00364 0.00364 0.00364 0.00364
0.00364 0.00273 0.01092 0.01092 0.01092 0.01092
0.01092 0.01092 0.01092 0.01092 0.01092 0.01092
0.00546 0.00273 0.01092 0.01092 0.01092 0.01092
0.01092 0.01092 0.01092 0.01092 0.00546 0.00273
0.01092 0.01092 0.01092 0.01092 0.01092 0.01092
0.00546 0.00273 0.01092 0.01092 0.01092 0.01092
0.00546 0.00273 0.01092 0.01092 0.00546 0.00273
0.00546 0.01092
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0307175380E+00 2.0307175380E+00 2.0307175380E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8375000000E+00 3.8375000000E+00 3.8375000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
- 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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [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= 9.3 wall= 9.4
================================================================================
Calculation completed.
.Delivered 8 WARNINGs and 16 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9.3 wall= 9.4
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