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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/v67mbpt_t51/t51.abi
- output file -> t51.abo
- root for input files -> t51i
- root for output files -> t51o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 10
mpw = 295 nfft = 8000 nkpt = 10
================================================================================
P This job should need less than 3.551 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.452 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 14 mffmem = 1 mkmem = 3
mpw = 302 nfft = 8000 nkpt = 3
================================================================================
P This job should need less than 2.290 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.196 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 3
mpw = 302 nfft = 8000 nkpt = 3
================================================================================
P This job should need less than 3.281 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.209 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 3
mpw = 302 nfft = 8000 nkpt = 3
================================================================================
P This job should need less than 3.177 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.113 Mbytes ; DEN or POT disk file : 0.063 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 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bs_freq_mesh1 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh2 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh3 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh4 0.00000000E+00 3.67493254E-01 3.67493254E-04 Hartree
bs_haydock_niter1 100
bs_haydock_niter2 100
bs_haydock_niter3 100
bs_haydock_niter4 1000
bs_haydock_tol1 2.00000000E-02 0.00000000E+00
bs_haydock_tol2 2.00000000E-02 0.00000000E+00
bs_haydock_tol3 2.00000000E-02 0.00000000E+00
bs_haydock_tol4 -1.00000000E-03 0.00000000E+00
bs_loband1 0
bs_loband2 0
bs_loband3 0
bs_loband4 2
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps 4.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
- fftalg 512
getbsreso1 0
getbsreso2 0
getbsreso3 0
getbsreso4 4
getden1 0
getden2 -1
getden3 0
getden4 0
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
istwfk2 1 1 1
istwfk3 1 1 1
istwfk4 1 1 1
ixc 7
jdtset 1 2 3 4
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt1 4 -4 4 -4 4 4 -4 -4 4
kptrlatt2 2 0 0 0 2 0 0 0 2
kptrlatt3 2 0 0 0 2 0 0 0 2
kptrlatt4 2 0 0 0 2 0 0 0 2
kptrlen1 4.08680000E+01
kptrlen2 1.44490200E+01
kptrlen3 1.44490200E+01
kptrlen4 1.44490200E+01
mbpt_sciss1 0.00000000E+00 Hartree
mbpt_sciss2 0.00000000E+00 Hartree
mbpt_sciss3 0.00000000E+00 Hartree
mbpt_sciss4 2.93994603E-02 Hartree
P mkmem1 10
P mkmem2 3
P mkmem3 3
P mkmem4 3
natom 2
nband1 10
nband2 14
nband3 15
nband4 8
nbdbuf1 4
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
ndtset 4
nfreqim1 -1
nfreqim2 -1
nfreqim3 0
nfreqim4 -1
nfreqre1 -1
nfreqre2 -1
nfreqre3 1
nfreqre4 -1
ngfft 20 20 20
nkpt1 10
nkpt2 3
nkpt3 3
nkpt4 3
npweps1 0
npweps2 0
npweps3 113
npweps4 113
npwwfn1 0
npwwfn2 0
npwwfn3 283
npwwfn4 283
nstep 500
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 99
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
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 227
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
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs1 1.00000000E-16
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-28
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.12500 0.50000 0.37500
wtk3 0.12500 0.50000 0.37500
wtk4 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
zcut 3.67493254E-06 Hartree
znucl 14.00000
================================================================================
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: 10, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 295, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+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= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
--- 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/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
2.29419171E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 289.031 289.009
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 500, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.8692010622497 -8.869E+00 2.063E-03 5.715E+00
ETOT 2 -8.8755792189396 -6.378E-03 7.276E-08 1.576E-01
ETOT 3 -8.8756561419827 -7.692E-05 3.172E-06 2.990E-03
ETOT 4 -8.8756570364735 -8.945E-07 4.220E-08 1.086E-05
ETOT 5 -8.8756570414101 -4.937E-09 1.945E-10 2.424E-08
ETOT 6 -8.8756570414252 -1.503E-11 6.332E-13 1.671E-10
ETOT 7 -8.8756570414253 -1.421E-13 2.197E-15 6.961E-13
ETOT 8 -8.8756570414252 5.862E-14 1.502E-17 1.007E-15
ETOT 9 -8.8756570414254 -1.226E-13 1.287E-20 1.653E-18
At SCF step 9 vres2 = 1.65E-18 < tolvrs= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.38568146E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.38568146E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.38568146E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: -1.226E-13, res2: 1.653E-18, residm: 1.287E-20, diffor: null, }
etotal : -8.87565704E+00
entropy : 0.00000000E+00
fermie : 2.05995379E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.38568146E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.38568146E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.38568146E-05, ]
pressure_GPa: -9.9610E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.71610915
2 2.00000 1.71610915
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.193E-22; max= 12.874E-21
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35165088504101 1.35165088504101 1.35165088504101
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -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
2 -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= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t51o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.20600 Average Vxc (hartree)= -0.35482
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 10, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.19947 0.09707 0.16730 0.17015 0.29358 0.35163 0.38109 0.39021
0.49086 0.52279
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 : 3.02587579971565E+00
hartree : 5.38306610799665E-01
xc : -3.54190168818188E+00
Ewald energy : -8.43581958561899E+00
psp_core : 8.60437873155177E-02
local_psp : -2.43141062809014E+00
non_local_psp : 1.88324866263482E+00
total_energy : -8.87565704142536E+00
total_energy_eV : -2.41518910763938E+02
band_energy : 2.28143225508712E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.38568146E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.38568146E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.38568146E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.9610E-01 GPa]
- sigma(1 1)= 9.96101709E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.96101709E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.96101709E-01 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: 2, nkpt: 3, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, 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/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+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= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t51o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
2.10E-29 5.58E-29 1.88E-29 7.09E-29 9.64E-30 6.21E-29 6.54E-29 2.54E-29
7.11E-29 1.73E-29 4.45E-29 3.13E-29 7.75E-29 3.33E-29
-2.2715E-01 2.1698E-01 2.1698E-01 2.1698E-01 3.0999E-01 3.0999E-01
3.0999E-01 3.3664E-01 4.9922E-01 5.0740E-01 5.0740E-01 6.2852E-01
6.2852E-01 6.2852E-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, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.947E-29, diffor: 0.000E+00, }
etotal : -8.87565704E+00
entropy : 0.00000000E+00
fermie : 2.05995379E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
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 1.71610915
2 2.00000 1.71610915
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.871E-30; max= 99.466E-30
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35165088504101 1.35165088504101 1.35165088504101
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t51o_DS2_EIG
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.22715 0.21698 0.21698 0.21698 0.30999 0.30999 0.30999 0.33664
0.49922 0.50740 0.50740 0.62852 0.62852 0.62852
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: 3, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
The inverse dielectric matrix will be calculated on zero frequency only
please note that the calculated epsilon^-1 cannot be used
to calculate QP corrections using plasmonpole model 1
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 10
- Number of bands treated by each node ~10
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -15.823 -0.000 0.036 0.000 0.036 -0.000 0.036 0.000
-0.000 0.000 -7.859 -0.000 -0.254 0.000 -0.254 0.000 -0.254
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 50.4214
dielectric constant without local fields = 58.9251
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 28.20 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
-0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
-0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -15.045 -2.219 4.391 -2.058 -3.587 -2.058 -3.587 -2.058 -3.587
0.000 -2.219 -4.391 -2.058 3.587 -2.058 3.587 -2.058 3.587
2 -2.219 -12.123 -0.000 0.099 0.000 0.099 -0.000 0.099 0.000
2.219 0.000 -6.847 -0.000 0.447 -0.000 0.447 -0.000 0.447
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 53.67 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -19.733 -4.427 -0.403 -0.403 -4.427 -0.403 -4.427 -4.427 -0.403
0.000 -4.427 0.403 -0.403 4.427 -0.403 4.427 -4.427 0.403
2 -4.427 -14.156 -0.000 0.260 0.000 0.260 -0.000 -1.040 0.000
4.427 0.000 -4.841 0.000 1.479 0.000 1.479 -0.000 -0.988
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 49.10 [%]
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 99, bs_calctype: 1, bs_algorithm: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename: getscr from: t51o_DS3_SCR
mkfilename : getbsreso/=0, take file _BSR from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Exciton: Calculation of dielectric properties by solving the Bethe-Salpeter equation
in frequency domain and reciprocal space on a transitions basis set.
Based on a program developed by L. Reining, V. Olevano, F. Sottile,
S. Albrecht, and G. Onida. Incorporated in ABINIT by M. Giantomassi.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
==== Fundamental parameters for the solution of the Bethe-Salpeter equation: ====
Algorithm: Haydock technique.
Dimension of the v, W matrices, npweps = 113
Cutoff for the wavefunctions, npwwfn = 283
Number of k-points in the IBZ, nkibz = 3
Highest empty band included, nband = 8
=== Spin UP ===
Number of resonant transitions 96
Lowest occupied state 2
Highest occupied state 4
Lowest unoccupied state 5
Highest unoccupied state 8
Minimum frequency [eV] Emin = 0.00
Maximum frequency [eV] Emax = 10.00
Frequency step [eV] dE = 0.01
Lorentzian broadening [eV] eta = 0.00
RPA L0 with KS energies and KS wavefunctions
Scissors operator energy [eV] = 0.80
Local fields effects (v term) included
Excitonic effects (W term) included
Full W_GG' included
W is read from an external SCR file
Resonant-only calculation (Hermitian case)
Calculating epsilon_Macro(q-->0,w), along the following directions:
q = ( 0.938821 0.000000 0.000000) [r.l.u.]
q = ( 0.000000 0.938821 0.000000) [r.l.u.]
q = ( 0.000000 0.000000 0.938821) [r.l.u.]
q = ( 0.000000 0.813043 0.813043) [r.l.u.]
q = ( 0.813043 0.000000 0.813043) [r.l.u.]
q = ( 0.813043 0.813043 0.000000) [r.l.u.]
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
. Writing resonant excitonic Hamiltonian on file t51o_DS4_BSR; file size= 0.00 [Gb].
Writing KS-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0001_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0001_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t51o_DS4_T0001_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 59.5203 0.0000 46.9208 0.0000 54.7607 0.0000
0.0100 59.5210 0.0043 46.9211 0.0021 54.7612 0.0034
0.0200 59.5232 0.0087 46.9222 0.0042 54.7628 0.0068
0.0300 59.5268 0.0130 46.9238 0.0063 54.7655 0.0102
0.0400 59.5318 0.0173 46.9262 0.0084 54.7692 0.0136
0.0500 59.5383 0.0217 46.9292 0.0105 54.7740 0.0170
0.0600 59.5462 0.0260 46.9329 0.0126 54.7799 0.0205
0.0700 59.5555 0.0304 46.9373 0.0147 54.7868 0.0239
0.0800 59.5663 0.0347 46.9423 0.0168 54.7948 0.0273
0.0900 59.5785 0.0391 46.9480 0.0189 54.8039 0.0307
Writing KS-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0002_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0002_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t51o_DS4_T0002_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 59.6059 0.0000 46.9733 0.0000 54.8293 0.0000
0.0100 59.6066 0.0048 46.9737 0.0023 54.8298 0.0038
0.0200 59.6088 0.0096 46.9747 0.0046 54.8314 0.0076
0.0300 59.6124 0.0143 46.9764 0.0070 54.8341 0.0114
0.0400 59.6174 0.0191 46.9787 0.0093 54.8378 0.0152
0.0500 59.6239 0.0239 46.9817 0.0116 54.8427 0.0189
0.0600 59.6319 0.0287 46.9855 0.0139 54.8486 0.0227
0.0700 59.6413 0.0335 46.9898 0.0162 54.8555 0.0265
0.0800 59.6521 0.0383 46.9949 0.0186 54.8636 0.0303
0.0900 59.6644 0.0431 47.0006 0.0209 54.8727 0.0341
Writing KS-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0003_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0003_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t51o_DS4_T0003_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 59.9013 0.0000 47.1540 0.0000 55.0637 0.0000
0.0100 59.9020 0.0064 47.1543 0.0031 55.0642 0.0051
0.0200 59.9042 0.0127 47.1553 0.0061 55.0659 0.0102
0.0300 59.9079 0.0191 47.1571 0.0092 55.0686 0.0154
0.0400 59.9130 0.0254 47.1594 0.0123 55.0724 0.0205
0.0500 59.9196 0.0318 47.1625 0.0154 55.0773 0.0256
0.0600 59.9276 0.0381 47.1663 0.0184 55.0832 0.0307
0.0700 59.9371 0.0445 47.1707 0.0215 55.0903 0.0359
0.0800 59.9481 0.0509 47.1758 0.0246 55.0984 0.0410
0.0900 59.9606 0.0573 47.1816 0.0277 55.1077 0.0462
Writing KS-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0004_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0004_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t51o_DS4_T0004_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 60.2943 0.0000 47.3936 0.0000 55.3731 0.0000
0.0100 60.2950 0.0086 47.3939 0.0041 55.3736 0.0070
0.0200 60.2973 0.0171 47.3950 0.0083 55.3753 0.0139
0.0300 60.3010 0.0257 47.3967 0.0124 55.3780 0.0209
0.0400 60.3062 0.0343 47.3991 0.0165 55.3819 0.0279
0.0500 60.3129 0.0429 47.4022 0.0207 55.3869 0.0349
0.0600 60.3212 0.0515 47.4061 0.0248 55.3930 0.0419
0.0700 60.3309 0.0601 47.4106 0.0289 55.4001 0.0489
0.0800 60.3421 0.0687 47.4158 0.0331 55.4084 0.0559
0.0900 60.3548 0.0773 47.4217 0.0372 55.4178 0.0629
Writing KS-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0005_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0005_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t51o_DS4_T0005_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 60.7314 0.0000 47.6595 0.0000 55.7152 0.0000
0.0100 60.7322 0.0112 47.6599 0.0054 55.7158 0.0091
0.0200 60.7345 0.0224 47.6610 0.0107 55.7175 0.0182
0.0300 60.7383 0.0335 47.6627 0.0161 55.7203 0.0274
0.0400 60.7437 0.0447 47.6652 0.0214 55.7242 0.0365
0.0500 60.7505 0.0559 47.6684 0.0268 55.7293 0.0456
0.0600 60.7590 0.0671 47.6722 0.0322 55.7355 0.0548
0.0700 60.7689 0.0783 47.6768 0.0375 55.7428 0.0639
0.0800 60.7804 0.0896 47.6821 0.0429 55.7512 0.0731
0.0900 60.7934 0.1008 47.6881 0.0483 55.7608 0.0822
Writing KS-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0006_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0006_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t51o_DS4_T0006_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 61.1909 0.0000 47.9386 0.0000 56.0730 0.0000
0.0100 61.1917 0.0141 47.9390 0.0067 56.0735 0.0115
0.0200 61.1940 0.0281 47.9401 0.0134 56.0753 0.0230
0.0300 61.1979 0.0422 47.9419 0.0201 56.0781 0.0344
0.0400 61.2034 0.0563 47.9444 0.0268 56.0821 0.0459
0.0500 61.2104 0.0704 47.9476 0.0335 56.0873 0.0574
0.0600 61.2190 0.0845 47.9516 0.0403 56.0936 0.0689
0.0700 61.2292 0.0986 47.9562 0.0470 56.1011 0.0804
0.0800 61.2410 0.1128 47.9616 0.0537 56.1097 0.0919
0.0900 61.2543 0.1269 47.9677 0.0604 56.1194 0.1035
Writing KS-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0007_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0007_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t51o_DS4_T0007_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 61.6628 0.0000 48.2251 0.0000 56.4387 0.0000
0.0100 61.6636 0.0172 48.2254 0.0081 56.4393 0.0140
0.0200 61.6660 0.0344 48.2265 0.0163 56.4410 0.0280
0.0300 61.6700 0.0516 48.2283 0.0244 56.4440 0.0420
0.0400 61.6756 0.0689 48.2309 0.0326 56.4480 0.0560
0.0500 61.6828 0.0861 48.2342 0.0408 56.4533 0.0701
0.0600 61.6916 0.1033 48.2382 0.0489 56.4597 0.0841
0.0700 61.7020 0.1206 48.2430 0.0571 56.4673 0.0981
0.0800 61.7141 0.1379 48.2485 0.0652 56.4761 0.1122
0.0900 61.7277 0.1552 48.2547 0.0734 56.4861 0.1262
Writing KS-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0008_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0008_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t51o_DS4_T0008_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 62.1422 0.0000 48.5159 0.0000 56.8085 0.0000
0.0100 62.1430 0.0206 48.5162 0.0097 56.8091 0.0167
0.0200 62.1455 0.0411 48.5174 0.0194 56.8109 0.0334
0.0300 62.1496 0.0617 48.5192 0.0290 56.8139 0.0501
0.0400 62.1553 0.0823 48.5218 0.0387 56.8180 0.0668
0.0500 62.1627 0.1029 48.5252 0.0484 56.8234 0.0835
0.0600 62.1717 0.1235 48.5293 0.0581 56.8299 0.1002
0.0700 62.1823 0.1442 48.5341 0.0678 56.8377 0.1169
0.0800 62.1946 0.1648 48.5397 0.0775 56.8466 0.1337
0.0900 62.2086 0.1855 48.5460 0.0872 56.8568 0.1504
Writing KS-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0009_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0009_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t51o_DS4_T0009_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 62.6260 0.0000 48.8094 0.0000 57.1800 0.0000
0.0100 62.6269 0.0242 48.8098 0.0113 57.1806 0.0195
0.0200 62.6294 0.0483 48.8109 0.0226 57.1825 0.0390
0.0300 62.6336 0.0725 48.8128 0.0339 57.1855 0.0586
0.0400 62.6394 0.0967 48.8155 0.0452 57.1897 0.0781
0.0500 62.6470 0.1209 48.8189 0.0565 57.1952 0.0976
0.0600 62.6562 0.1451 48.8230 0.0678 57.2019 0.1172
0.0700 62.6671 0.1693 48.8280 0.0791 57.2098 0.1367
0.0800 62.6797 0.1936 48.8336 0.0904 57.2189 0.1563
0.0900 62.6939 0.2179 48.8401 0.1017 57.2292 0.1759
Writing KS-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0010_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t51o_DS4_T0010_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t51o_DS4_T0010_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 63.1123 0.0000 49.1046 0.0000 57.5518 0.0000
0.0100 63.1132 0.0280 49.1050 0.0130 57.5524 0.0225
0.0200 63.1157 0.0559 49.1061 0.0260 57.5543 0.0450
0.0300 63.1200 0.0839 49.1080 0.0389 57.5573 0.0675
0.0400 63.1260 0.1119 49.1107 0.0519 57.5617 0.0900
0.0500 63.1337 0.1399 49.1142 0.0649 57.5672 0.1125
0.0600 63.1432 0.1680 49.1185 0.0779 57.5740 0.1350
0.0700 63.1543 0.1960 49.1235 0.0909 57.5820 0.1576
0.0800 63.1672 0.2241 49.1293 0.1039 57.5913 0.1802
0.0900 63.1818 0.2523 49.1358 0.1170 57.6018 0.2027
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bs_freq_mesh1 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh2 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh3 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh4 0.00000000E+00 3.67493254E-01 3.67493254E-04 Hartree
bs_haydock_niter1 100
bs_haydock_niter2 100
bs_haydock_niter3 100
bs_haydock_niter4 1000
bs_haydock_tol1 2.00000000E-02 0.00000000E+00
bs_haydock_tol2 2.00000000E-02 0.00000000E+00
bs_haydock_tol3 2.00000000E-02 0.00000000E+00
bs_haydock_tol4 -1.00000000E-03 0.00000000E+00
bs_loband1 0
bs_loband2 0
bs_loband3 0
bs_loband4 2
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps 4.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
etotal1 -8.8756570414E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getbsreso1 0
getbsreso2 0
getbsreso3 0
getbsreso4 4
getden1 0
getden2 -1
getden3 0
getden4 0
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
istwfk2 1 1 1
istwfk3 1 1 1
istwfk4 1 1 1
ixc 7
jdtset 1 2 3 4
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt1 4 -4 4 -4 4 4 -4 -4 4
kptrlatt2 2 0 0 0 2 0 0 0 2
kptrlatt3 2 0 0 0 2 0 0 0 2
kptrlatt4 2 0 0 0 2 0 0 0 2
kptrlen1 4.08680000E+01
kptrlen2 1.44490200E+01
kptrlen3 1.44490200E+01
kptrlen4 1.44490200E+01
mbpt_sciss1 0.00000000E+00 Hartree
mbpt_sciss2 0.00000000E+00 Hartree
mbpt_sciss3 0.00000000E+00 Hartree
mbpt_sciss4 2.93994603E-02 Hartree
P mkmem1 10
P mkmem2 3
P mkmem3 3
P mkmem4 3
natom 2
nband1 10
nband2 14
nband3 15
nband4 8
nbdbuf1 4
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
ndtset 4
nfreqim1 -1
nfreqim2 -1
nfreqim3 0
nfreqim4 -1
nfreqre1 -1
nfreqre2 -1
nfreqre3 1
nfreqre4 -1
ngfft 20 20 20
nkpt1 10
nkpt2 3
nkpt3 3
nkpt4 3
npweps1 0
npweps2 0
npweps3 113
npweps4 113
npwwfn1 0
npwwfn2 0
npwwfn3 283
npwwfn4 283
nstep 500
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 99
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
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 227
strten1 3.3856814639E-05 3.3856814639E-05 3.3856814639E-05
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
strten4 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
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
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs1 1.00000000E-16
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-28
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.12500 0.50000 0.37500
wtk3 0.12500 0.50000 0.37500
wtk4 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
zcut 3.67493254E-06 Hartree
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 3.8 wall= 3.9
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Calculation completed.
.Delivered 13 WARNINGs and 9 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.8 wall= 3.9
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