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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_t40/t40.abi
- output file -> t40.abo
- root for input files -> t40i
- root for output files -> t40o
DATASET 1 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 55 mffmem = 1 mkmem = 4
mpw = 770 nfft = 28800 nkpt = 4
================================================================================
P This job should need less than 13.119 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.587 Mbytes ; DEN or POT disk file : 0.222 Mbytes.
================================================================================
DATASET 2 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 50 mffmem = 1 mkmem = 4
mpw = 770 nfft = 28800 nkpt = 4
================================================================================
P This job should need less than 12.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.352 Mbytes ; DEN or POT disk file : 0.222 Mbytes.
================================================================================
DATASET 3 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 50 mffmem = 1 mkmem = 4
mpw = 770 nfft = 28800 nkpt = 4
================================================================================
P This job should need less than 12.870 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.352 Mbytes ; DEN or POT disk file : 0.222 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 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
bdgw3 24 25 24 25
diemac 4.00000000E+00
ecut 1.20000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 1.10000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx 1.20000000E+01 Hartree
ecutwfn 1.20000000E+01 Hartree
- fftalg 512
getscr1 0
getscr2 0
getscr3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
istwfk 2 3 4 5
ixc 11
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
kptgw3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.85686002E+01
P mkmem 4
natom 9
nband1 55
nband2 50
nband3 50
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
ndtset 3
ngfft 30 30 32
nkpt 4
nkptgw1 0
nkptgw2 0
nkptgw3 2
npweps1 0
npweps2 41
npweps3 0
npwsigx1 0
npwsigx2 1497
npwsigx3 1497
npwwfn1 0
npwwfn2 1497
npwwfn3 1497
nstep 20
nsym 6
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
-0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-10
tolvrs3 1.00000000E-10
tolwfr1 1.00000000E-12
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
typat 1 1 1 2 2 2 2 2 2
wtk 0.12500 0.37500 0.12500 0.37500
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 9, nkpt: 4, mband: 55, nsppol: 1, nspinor: 1, nspden: 1, mpw: 770, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, 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:
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)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
Unit cell volume ucvol= 7.6241917E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 32
ecut(hartree)= 12.000 => boxcut(ratio)= 2.00923
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-GGA.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-GGA.psp8
- Si ONCVPSP r_core= 1.60 1.72 1.92
- 14.00000 4.00000 150713 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 9.35284323
--- l ekb(1:nproj) -->
0 5.077596 0.840525
1 2.714235 0.601251
2 -10.098774 -0.937313
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/O-GGA.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/O-GGA.psp8
- O ONCVPSP r_core= 1.36 1.46 1.26
- 8.00000 6.00000 151103 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 6.19401560
--- l ekb(1:nproj) -->
0 5.257212 0.704241
1 -5.135443 -1.451781
2 -4.371486
pspatm: atomic psp has been read and splines computed
3.13068592E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1518.125 1518.062
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -109.22404090956 -1.092E+02 2.650E-02 1.952E+02
ETOT 2 -109.26652079622 -4.248E-02 9.819E-05 1.938E+00
ETOT 3 -109.26734946037 -8.287E-04 7.888E-05 1.112E+00
ETOT 4 -109.26918974132 -1.840E-03 1.829E-05 6.704E-03
ETOT 5 -109.26919458339 -4.842E-06 2.895E-07 5.722E-05
ETOT 6 -109.26919460389 -2.050E-08 2.902E-08 4.553E-06
ETOT 7 -109.26919460495 -1.055E-09 1.877E-09 2.998E-07
ETOT 8 -109.26919460572 -7.696E-10 2.286E-10 3.937E-08
ETOT 9 -109.26919460621 -4.930E-10 1.404E-11 3.057E-09
ETOT 10 -109.26919460641 -2.038E-10 1.855E-12 9.234E-11
ETOT 11 -109.26919460644 -2.713E-11 9.090E-13 2.692E-12
At SCF step 11 max residual= 9.09E-13 < tolwfr= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.39758429E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.39758429E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.37684060E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6421500, -8.0404397, 0.0000000, ]
- [ 4.6421500, 8.0404397, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.2132705, ]
lattice_lengths: [ 9.28430, 9.28430, 10.21327, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6241917E+02
convergence: {deltae: -2.713E-11, res2: 2.692E-12, residm: 9.090E-13, diffor: null, }
etotal : -1.09269195E+02
entropy : 0.00000000E+00
fermie : 3.05539758E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.39758429E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.39758429E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.37684060E-03, ]
pressure_GPa: -1.5860E+02
xred :
- [ 4.6500E-01, -1.1658E-17, 0.0000E+00, Si]
- [ -1.1658E-17, 4.6500E-01, 6.6667E-01, Si]
- [ -4.6500E-01, -4.6500E-01, 3.3333E-01, Si]
- [ 4.1500E-01, 2.7200E-01, 1.2000E-01, O]
- [ -1.4300E-01, -4.1500E-01, 4.5333E-01, O]
- [ -2.7200E-01, 1.4300E-01, 7.8667E-01, O]
- [ 1.4300E-01, -2.7200E-01, -1.2000E-01, O]
- [ 2.7200E-01, 4.1500E-01, 5.4667E-01, O]
- [ -4.1500E-01, -1.4300E-01, 2.1333E-01, O]
cartesian_forces: # hartree/bohr
- [ -1.29772308E-04, 2.24772231E-04, -3.80186295E-19, ]
- [ -1.29772308E-04, -2.24772231E-04, -3.85494106E-19, ]
- [ 2.59544616E-04, -1.88428025E-19, -3.85494106E-19, ]
- [ -1.40728931E-02, 1.65381264E-02, -1.75497659E-02, ]
- [ 2.13588842E-02, 3.91841973E-03, -1.75497659E-02, ]
- [ -7.28599106E-03, -2.04565462E-02, -1.75497659E-02, ]
- [ -7.28599106E-03, 2.04565462E-02, 1.75497659E-02, ]
- [ -1.40728931E-02, -1.65381264E-02, 1.75497659E-02, ]
- [ 2.13588842E-02, -3.91841973E-03, 1.75497659E-02, ]
force_length_stats: {min: 2.59544616E-04, max: 2.79204267E-02, mean: 1.87001327E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.51296849
2 2.00000 2.48562518
3 2.00000 2.48562518
4 2.00000 6.39760586
5 2.00000 6.40310996
6 2.00000 6.40214829
7 2.00000 6.39760586
8 2.00000 6.40310996
9 2.00000 6.40214829
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.292E-14; max= 90.900E-14
reduced coordinates (array xred) for 9 atoms
0.465000000000 -0.000000000000 0.000000000000
-0.000000000000 0.465000000000 0.666666666667
-0.465000000000 -0.465000000000 0.333333333333
0.415000000000 0.272000000000 0.120000000000
-0.143000000000 -0.415000000000 0.453333333333
-0.272000000000 0.143000000000 0.786666666667
0.143000000000 -0.272000000000 -0.120000000000
0.272000000000 0.415000000000 0.546666666667
-0.415000000000 -0.143000000000 0.213333333333
rms dE/dt= 1.2717E-01; max dE/dt= 1.9830E-01; dE/dt below (all hartree)
1 0.002409690102 -0.001204845051 -0.000000000000
2 -0.001204845051 0.002409690102 0.000000000000
3 -0.001204845051 -0.001204845051 0.000000000000
4 0.198302290082 -0.067645327402 0.179240507004
5 -0.067645327402 -0.130656962680 0.179240507004
6 -0.130656962680 0.198302290082 0.179240507004
7 0.198302290082 -0.130656962680 -0.179240507004
8 -0.067645327402 0.198302290082 -0.179240507004
9 -0.130656962680 -0.067645327402 -0.179240507004
cartesian coordinates (angstrom) at end:
1 1.14228180000000 -1.97849011415109 0.00000000000000
2 1.14228180000000 1.97849011415109 3.60308666666667
3 -2.28456360000000 0.00000000000000 1.80154333333333
4 1.68762924000000 -0.60843889531958 0.64855560000000
5 -1.37073816000000 -1.15731034634214 2.45009893333333
6 -0.31689108000000 1.76574924166173 4.25164226666667
7 -0.31689108000000 -1.76574924166173 -0.64855560000000
8 1.68762924000000 0.60843889531958 2.95453106666667
9 -1.37073816000000 1.15731034634214 1.15298773333333
cartesian forces (hartree/bohr) at end:
1 -0.00012977230816 0.00022477223115 -0.00000000000000
2 -0.00012977230816 -0.00022477223115 -0.00000000000000
3 0.00025954461632 -0.00000000000000 -0.00000000000000
4 -0.01407289311588 0.01653812643108 -0.01754976587898
5 0.02135888417818 0.00391841972762 -0.01754976587898
6 -0.00728599106230 -0.02045654615870 -0.01754976587898
7 -0.00728599106230 0.02045654615870 0.01754976587898
8 -0.01407289311588 -0.01653812643108 0.01754976587898
9 0.02135888417818 -0.00391841972762 0.01754976587898
frms,max,avg= 1.3162100E-02 2.1358884E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00667315983088 0.01155825187417 -0.00000000000000
2 -0.00667315983088 -0.01155825187417 -0.00000000000000
3 0.01334631966176 -0.00000000000000 -0.00000000000000
4 -0.72365719910246 0.85042458241998 -0.90244517003768
5 1.09831789192593 0.20149322684744 -0.90244517003768
6 -0.37466069282347 -1.05191780926742 -0.90244517003768
7 -0.37466069282347 1.05191780926742 0.90244517003768
8 -0.72365719910246 -0.85042458241998 0.90244517003768
9 1.09831789192593 -0.20149322684744 0.90244517003768
frms,max,avg= 6.7682232E-01 1.0983179E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.284300079912 9.284300079912 10.213270549578 bohr
= 4.913040000000 4.913040000000 5.404630000000 angstroms
prteigrs : about to open file t40o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.03055 Average Vxc (hartree)= -0.34830
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 55, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.77960 -0.73389 -0.73367 -0.71485 -0.71459 -0.71454 -0.29470 -0.29432
-0.18586 -0.17671 -0.17574 -0.17572 -0.08954 -0.08948 -0.08030 -0.07537
-0.02204 -0.02162 -0.01749 -0.00828 -0.00818 0.00442 0.02211 0.02230
0.19838 0.35156 0.35272 0.37101 0.37234 0.41076 0.46791 0.47719
0.49855 0.49914 0.51489 0.51603 0.56292 0.56716 0.56751 0.57451
0.58710 0.58757 0.62341 0.62395 0.67455 0.70873 0.70934 0.75293
0.75315 0.77113 0.79032 0.79080 0.83307 0.87771 0.87934
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 : 6.31682235357822E+01
hartree : 3.46989115301827E+01
xc : -2.95070743413276E+01
Ewald energy : -6.95068319280860E+01
psp_core : 4.10625290251091E+00
local_psp : -1.05215459370996E+02
non_local_psp : -7.01321693450828E+00
total_energy : -1.09269194606442E+02
total_energy_eV : -2.97336599850893E+03
band_energy : -1.22186282242088E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.39758429E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.39758429E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.37684060E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5860E+02 GPa]
- sigma(1 1)= 1.58802386E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.58802386E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.58192085E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 9, nkpt: 4, mband: 50, nsppol: 1, nspinor: 1, nspden: 1, mpw: 770, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, 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 1.
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)
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)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
Unit cell volume ucvol= 7.6241917E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 4
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 0.37500
3) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
4) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.37500
Together with 6 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 : 4
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 0.37500
3) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
4) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.37500
Together with 6 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 18x 18x 24
total number of points = 7776
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 24
- Remaining bands to be divided among processors nbcw = 26
- Number of bands treated by each node ~26
Number of electrons calculated from density = 48.0000; Expected = 48.0000
average of density, n = 0.062957
r_s = 1.5594
omega_plasma = 24.2036 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 2.420356E+01
--------------------------------------------------------------------------------
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 -19.950 -0.015 2.016 0.937 -4.044 -1.877 2.020 0.941
0.000 0.000 0.002 -3.505 1.621 -0.004 0.002 3.500 -1.623
chi0(G,G') at the 2 th omega 0.0000 24.2036 [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 -5.672 -0.003 0.510 0.230 -1.020 -0.462 0.509 0.231
0.000 0.000 0.002 -0.884 0.398 0.000 0.000 0.882 -0.399
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 2.8846
dielectric constant without local fields = 2.9979
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 27.36 [%]
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
0.347 -0.013 0.013 0.008 0.002 -0.021 0.021 -0.002 -0.008
-0.000 -0.004 -0.004 -0.000 0.000 -0.000 -0.000 0.000 -0.000
1 2 3 4 5 6 7 8 9
0.347 -0.013 0.013 0.008 0.002 -0.021 0.021 -0.002 -0.008
-0.000 0.004 0.004 0.000 -0.000 0.000 0.000 -0.000 0.000
Upper and lower wings at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
0.720 -0.008 0.008 0.007 0.001 -0.016 0.016 -0.001 -0.007
-0.000 -0.003 -0.003 0.000 -0.000 0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.720 -0.008 0.008 0.007 0.001 -0.016 0.016 -0.001 -0.007
-0.000 0.003 0.003 -0.000 0.000 -0.000 -0.000 0.000 -0.000
--------------------------------------------------------------------------------
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 -11.719 -0.029 0.813 1.833 1.960 0.654 1.950 0.655 -1.538
0.000 -0.034 -1.421 0.000 -0.127 0.046 0.126 -0.045 0.001
2 -0.029 -22.894 -0.347 3.360 1.530 -4.098 -3.209 1.915 -0.006
0.034 0.000 -0.598 -5.831 2.825 0.151 0.086 3.622 0.008
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -2.897 -0.020 0.188 0.545 0.543 0.150 0.541 0.150 -0.348
0.000 -0.032 -0.327 0.001 -0.020 0.005 0.020 -0.006 0.000
2 -0.020 -6.714 -0.072 1.034 0.472 -0.986 -0.973 0.401 -0.045
0.032 0.000 -0.124 -1.793 0.851 0.106 0.015 0.907 0.077
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 35.09 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.000000, 0.000000, 0.500000) [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 -8.214 -0.001 0.001 0.453 1.170 0.451 1.168 0.455 1.172
0.000 0.004 0.003 0.000 -0.001 0.001 0.001 -0.001 -0.001
2 -0.001 -23.807 -0.004 3.172 1.627 -6.339 -3.252 3.166 1.626
-0.004 0.000 -0.002 -5.495 2.816 -0.002 0.003 5.493 -2.818
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -1.950 0.000 -0.000 0.121 0.318 0.120 0.318 0.121 0.318
0.000 0.001 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 0.000 -7.803 -0.001 0.994 0.541 -1.986 -1.083 0.991 0.541
-0.001 0.000 0.000 -1.721 0.937 -0.001 0.001 1.721 -0.938
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 38.80 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.500000, 0.000000, 0.500000) [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 -15.958 -0.257 0.315 1.420 2.701 1.165 2.686 1.173 -0.136
0.000 -0.425 -0.558 0.001 -0.858 -1.090 0.859 1.090 0.001
2 -0.257 -24.702 -0.281 3.858 2.199 -6.047 -4.235 2.968 1.269
0.425 0.000 -0.488 -6.698 3.625 0.061 -0.093 5.272 -2.202
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -4.223 -0.094 0.083 0.503 0.761 0.306 0.759 0.308 -0.044
0.000 -0.161 -0.145 0.001 -0.224 -0.269 0.223 0.270 0.000
2 -0.094 -8.043 -0.072 1.284 0.685 -1.823 -1.373 0.844 0.369
0.161 0.000 -0.124 -2.226 1.191 0.077 0.001 1.618 -0.640
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 33.79 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 9, nkpt: 4, mband: 50, nsppol: 1, nspinor: 1, nspden: 1, mpw: 770, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
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)
SIGMA: Calculation of the GW corrections
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)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
Unit cell volume ucvol= 7.6241917E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 4
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 0.37500
3) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
4) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.37500
Together with 6 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 4
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 0.37500
3) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
4) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.37500
Together with 6 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 27x 27x 36
total number of points = 26244
Number of electrons calculated from density = 48.0000; Expected = 48.0000
average of density, n = 0.062957
r_s = 1.5594
omega_plasma = 24.2036 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 4.7914 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.5667 [eV], Top of valence bands at : 0.5000 0.0000 0.0000
Bottom of conduction at : 0.0000 0.0000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 1497
number of plane-waves for SigmaC and W 41
number of plane-waves for wavefunctions 1497
number of bands 50
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 4
number of q-points in IBZ 4
number of symmetry operations 6
number of k-points in BZ 8
number of q-points in BZ 8
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 41
dimension of the eps^-1 matrix used 41
number of plane-waves for wavefunctions 1497
number of bands 50
number of q-points in IBZ 4
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 4.791
QP_gap : 7.708
Delta_QP_KS: 2.917
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
24 0.607 -18.415 -23.320 3.456 0.845 -0.183 -19.640 -1.224 -0.618
25 5.398 -10.697 -6.177 -2.593 0.879 -0.138 -9.004 1.693 7.091
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 7.341
QP_gap : 10.678
Delta_QP_KS: 3.337
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
24 0.831 -19.038 -23.780 3.480 0.846 -0.182 -20.106 -1.068 -0.236
25 8.172 -12.245 -7.009 -2.634 0.872 -0.147 -9.976 2.269 10.441
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
bdgw3 24 25 24 25
diemac 4.00000000E+00
ecut 1.20000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 1.10000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx 1.20000000E+01 Hartree
ecutwfn 1.20000000E+01 Hartree
etotal1 -1.0926919461E+02
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
fcart1 -1.2977230816E-04 2.2477223115E-04 -3.8018629488E-19
-1.2977230816E-04 -2.2477223115E-04 -3.8549410577E-19
2.5954461632E-04 -1.8842802492E-19 -3.8549410577E-19
-1.4072893116E-02 1.6538126431E-02 -1.7549765879E-02
2.1358884178E-02 3.9184197276E-03 -1.7549765879E-02
-7.2859910623E-03 -2.0456546159E-02 -1.7549765879E-02
-7.2859910623E-03 2.0456546159E-02 1.7549765879E-02
-1.4072893116E-02 -1.6538126431E-02 1.7549765879E-02
2.1358884178E-02 -3.9184197276E-03 1.7549765879E-02
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getscr1 0
getscr2 0
getscr3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
istwfk 2 3 4 5
ixc 11
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
kptgw3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.85686002E+01
P mkmem 4
natom 9
nband1 55
nband2 50
nband3 50
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
ndtset 3
ngfft 30 30 32
nkpt 4
nkptgw1 0
nkptgw2 0
nkptgw3 2
npweps1 0
npweps2 41
npweps3 0
npwsigx1 0
npwsigx2 1497
npwsigx3 1497
npwwfn1 0
npwwfn2 1497
npwwfn3 1497
nstep 20
nsym 6
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
strten1 5.3975842922E-03 5.3975842923E-03 5.3768406007E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
-0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-10
tolvrs3 1.00000000E-10
tolwfr1 1.00000000E-12
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
typat 1 1 1 2 2 2 2 2 2
wtk 0.12500 0.37500 0.12500 0.37500
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
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-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
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-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
- 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= 12.0 wall= 12.0
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 12.0 wall= 12.0
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