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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t07/t07.abi
- output file -> t07.abo
- root for input files -> t07i
- root for output files -> t07o
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 = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 55 mffmem = 1 mkmem = 4
mpw = 546 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 7.352 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.835 Mbytes ; DEN or POT disk file : 0.107 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 = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 4
mpw = 546 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 7.166 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.668 Mbytes ; DEN or POT disk file : 0.107 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 = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 4
mpw = 546 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 7.166 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.668 Mbytes ; DEN or POT disk file : 0.107 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
diemac 4.00000000E+00
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 1.10000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 6.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 6.00000000E+00 Hartree
ecutwfn3 6.00000000E+00 Hartree
- fftalg 512
fftgw1 21
fftgw2 11
fftgw3 11
getscr1 0
getscr2 0
getscr3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
inclvkb1 2
inclvkb2 0
inclvkb3 2
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 2.50000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
3.33333333E-01 3.33333333E-01 2.50000000E-01
kptgw3 0.00000000E+00 0.00000000E+00 2.50000000E-01
kptrlatt 3 0 0 0 3 0 0 0 2
kptrlen 2.04265411E+01
P mkmem 4
natom 9
nband1 55
nband2 50
nband3 50
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
ndtset 3
ngfft 24 24 24
nkpt 4
nkptgw1 0
nkptgw2 0
nkptgw3 1
npweps1 0
npweps2 41
npweps3 0
npwsigx1 0
npwsigx2 0
npwsigx3 563
npwwfn1 0
npwwfn2 563
npwwfn3 563
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
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
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
tolwfr1 1.00000000E-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
typat 2 1 2 2 1 1 2 2 2
wtk 0.11111 0.33333 0.33333 0.22222
xangst 1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
zcut1 3.67493260E-03 Hartree
zcut2 3.67493260E-03 Hartree
zcut3 3.67493254E-03 Hartree
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: 546, }
cutoff_energies: {ecut: 6.0, 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:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 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= 24 24 24
ecut(hartree)= 6.000 => boxcut(ratio)= 2.13111
--- 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
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o_001023.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o_001023.pspfhi
- O, fhi98PP: TM-type, LDA PerdewWang, l=2 local
- 8.00000 6.00000 1023 znucl, zion, pspdat
6 7 2 2 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.20000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm : epsatm= 2.60350195
--- l ekb(1:nproj) -->
0 4.939348
1 -3.218107
pspatm: atomic psp has been read and splines computed
9.56285816E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 539.889 539.876
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -97.678523489170 -9.768E+01 5.720E-03 5.476E+02
ETOT 2 -98.998519341421 -1.320E+00 9.034E-05 1.328E+02
ETOT 3 -99.396400749238 -3.979E-01 4.524E-03 1.629E-01
ETOT 4 -99.397020365163 -6.196E-04 4.378E-06 5.606E-03
ETOT 5 -99.397029306268 -8.941E-06 1.897E-07 2.145E-04
ETOT 6 -99.397029628292 -3.220E-07 5.817E-09 3.063E-06
ETOT 7 -99.397029630607 -2.315E-09 1.198E-10 2.226E-07
ETOT 8 -99.397029630805 -1.976E-10 8.688E-11 3.643E-09
At SCF step 8 max residual= 8.69E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.84839831E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.84839831E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.70195977E-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: -1.976E-10, res2: 3.643E-09, residm: 8.688E-11, diffor: null, }
etotal : -9.93970296E+01
entropy : 0.00000000E+00
fermie : 1.81302475E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.84839831E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.84839831E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.70195977E-03, ]
pressure_GPa: -1.4121E+02
xred :
- [ 4.1500E-01, 2.7200E-01, 1.2000E-01, O]
- [ 4.6500E-01, -1.1658E-17, 0.0000E+00, Si]
- [ -1.4300E-01, -4.1500E-01, 4.5333E-01, O]
- [ 2.7200E-01, 4.1500E-01, 5.4667E-01, O]
- [ -1.1658E-17, 4.6500E-01, 6.6667E-01, Si]
- [ -4.6500E-01, -4.6500E-01, 3.3333E-01, Si]
- [ -2.7200E-01, 1.4300E-01, 7.8667E-01, O]
- [ 1.4300E-01, -2.7200E-01, -1.2000E-01, O]
- [ -4.1500E-01, -1.4300E-01, 2.1333E-01, O]
cartesian_forces: # hartree/bohr
- [ -5.13967416E-02, 7.23732302E-02, -5.82249570E-02, ]
- [ 3.50544788E-04, -6.07161383E-04, -1.54197642E-18, ]
- [ 8.83754267E-02, 8.32426879E-03, -5.82249570E-02, ]
- [ -5.13967416E-02, -7.23732302E-02, 5.82249570E-02, ]
- [ 3.50544788E-04, 6.07161383E-04, -1.54197642E-18, ]
- [ -7.01089576E-04, -1.34566720E-20, -1.54197642E-18, ]
- [ -3.69786851E-02, -8.06974990E-02, -5.82249570E-02, ]
- [ -3.69786851E-02, 8.06974990E-02, 5.82249570E-02, ]
- [ 8.83754267E-02, -8.32426879E-03, 5.82249570E-02, ]
force_length_stats: {min: 7.01089576E-04, max: 1.06158632E-01, mean: 7.10061177E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 6.15095217
2 2.00000 2.87181968
3 2.00000 6.15095217
4 2.00000 6.15095217
5 2.00000 2.87181968
6 2.00000 2.87181968
7 2.00000 6.15095217
8 2.00000 6.15095217
9 2.00000 6.15095217
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.086E-12; max= 86.878E-12
reduced coordinates (array xred) for 9 atoms
0.415000000000 0.272000000000 0.120000000000
0.465000000000 -0.000000000000 0.000000000000
-0.143000000000 -0.415000000000 0.453333333333
0.272000000000 0.415000000000 0.546666666667
-0.000000000000 0.465000000000 0.666666666667
-0.465000000000 -0.465000000000 0.333333333333
-0.272000000000 0.143000000000 0.786666666667
0.143000000000 -0.272000000000 -0.120000000000
-0.415000000000 -0.143000000000 0.213333333333
rms dE/dt= 4.7908E-01; max dE/dt= 8.2050E-01; dE/dt below (all hartree)
1 0.820503980998 -0.343321209069 0.594667238450
2 -0.006509126004 0.003254563002 0.000000000000
3 -0.343321209069 -0.477182771929 0.594667238450
4 -0.343321209069 0.820503980998 -0.594667238450
5 0.003254563002 -0.006509126004 0.000000000000
6 0.003254563002 0.003254563002 0.000000000000
7 -0.477182771929 0.820503980998 0.594667238450
8 0.820503980998 -0.477182771929 -0.594667238450
9 -0.477182771929 -0.343321209069 -0.594667238450
cartesian coordinates (angstrom) at end:
1 1.68762924000000 -0.60843889531958 0.64855560000000
2 1.14228180000000 -1.97849011415109 0.00000000000000
3 -1.37073816000000 -1.15731034634214 2.45009893333333
4 1.68762924000000 0.60843889531958 2.95453106666667
5 1.14228180000000 1.97849011415109 3.60308666666667
6 -2.28456360000000 0.00000000000000 1.80154333333333
7 -0.31689108000000 1.76574924166173 4.25164226666667
8 -0.31689108000000 -1.76574924166173 -0.64855560000000
9 -1.37073816000000 1.15731034634214 1.15298773333333
cartesian forces (hartree/bohr) at end:
1 -0.05139674157681 0.07237323018376 -0.05822495698739
2 0.00035054478788 -0.00060716138294 -0.00000000000000
3 0.08837542668116 0.00832426878561 -0.05822495698739
4 -0.05139674157681 -0.07237323018376 0.05822495698739
5 0.00035054478788 0.00060716138294 -0.00000000000000
6 -0.00070108957576 -0.00000000000000 -0.00000000000000
7 -0.03697868510435 -0.08069749896937 -0.05822495698739
8 -0.03697868510435 0.08069749896937 0.05822495698739
9 0.08837542668116 -0.00832426878561 0.05822495698739
frms,max,avg= 5.0044205E-02 8.8375427E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.64292649323730 3.72158081593462 -2.99404741757029
2 0.01802573623401 -0.03122149100130 -0.00000000000000
3 4.54444677543833 0.42805107552284 -2.99404741757029
4 -2.64292649323730 -3.72158081593462 2.99404741757029
5 0.01802573623401 0.03122149100130 -0.00000000000000
6 -0.03605147246802 -0.00000000000000 -0.00000000000000
7 -1.90152028220104 -4.14963189145746 -2.99404741757029
8 -1.90152028220104 4.14963189145746 2.99404741757029
9 4.54444677543833 -0.42805107552284 2.99404741757029
frms,max,avg= 2.5733763E+00 4.5444468E+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 t07o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.18130 Average Vxc (hartree)= -0.38066
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 55, wtk= 0.11111, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.93462 -0.91777 -0.89969 -0.89673 -0.89633 -0.89557 -0.23571 -0.17244
-0.09757 -0.08552 -0.07469 -0.05161 0.00045 0.01389 0.03339 0.04583
0.07345 0.08933 0.09423 0.10192 0.11690 0.14954 0.16318 0.17663
0.25447 0.37266 0.41494 0.41946 0.47083 0.48393 0.51210 0.52657
0.57647 0.58487 0.62049 0.62530 0.63531 0.65051 0.66417 0.66701
0.66923 0.69232 0.72817 0.76999 0.79007 0.81155 0.81363 0.82971
0.85530 0.86670 0.88795 0.89408 0.89517 0.91215 0.92927
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 : 4.87385893725668E+01
hartree : 2.62599330831111E+01
xc : -2.40541581213759E+01
Ewald energy : -6.95068319280860E+01
psp_core : 1.25427829794248E+00
local_psp : -9.58252823757568E+01
non_local_psp : 1.37364420407938E+01
total_energy : -9.93970296308046E+01
total_energy_eV : -2.70473072782762E+03
band_energy : -1.03145210099871E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.84839831E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.84839831E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.70195977E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4121E+02 GPa]
- sigma(1 1)= 1.42644779E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.42644779E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.38336409E+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: 546, }
cutoff_energies: {ecut: 6.0, 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:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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 2.50000000E-01 0.11111
2) 3.33333333E-01 0.00000000E+00 2.50000000E-01 0.33333
3) -3.33333333E-01 0.00000000E+00 2.50000000E-01 0.33333
4) 3.33333333E-01 3.33333333E-01 2.50000000E-01 0.22222
Together with 6 symmetry operations and time-reversal symmetry
yields 18 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.05556
2) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.05556
3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.33333
4) 3.33333333E-01 -3.33333333E-01 5.00000000E-01 0.33333
5) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.11111
6) 3.33333333E-01 3.33333333E-01 5.00000000E-01 0.11111
Together with 6 symmetry operations and time-reversal symmetry
yields 18 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
- 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 -30.807 0.000 2.747 1.383 -5.493 -2.767 2.747 1.383
0.000 0.000 -0.000 -4.757 2.396 0.000 -0.000 4.757 -2.396
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 -7.355 0.000 0.598 0.301 -1.197 -0.602 0.598 0.301
0.000 0.000 0.000 -1.036 0.521 0.000 -0.000 1.036 -0.521
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 5.2836
dielectric constant without local fields = 5.6936
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 33.66 [%]
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
0.189 -0.014 0.014 0.003 0.004 -0.018 0.018 -0.004 -0.003
-0.000 -0.005 -0.005 -0.001 0.002 -0.001 -0.001 0.002 -0.001
1 2 3 4 5 6 7 8 9
0.189 -0.014 0.014 0.003 0.004 -0.018 0.018 -0.004 -0.003
-0.000 0.005 0.005 0.001 -0.002 0.001 0.001 -0.002 0.001
Upper and lower wings at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
0.647 -0.008 0.008 0.009 0.000 -0.019 0.019 -0.000 -0.009
-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
0.647 -0.008 0.008 0.009 0.000 -0.019 0.019 -0.000 -0.009
-0.000 0.003 0.003 -0.000 0.000 -0.000 -0.000 0.000 -0.000
--------------------------------------------------------------------------------
q-point number 2 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 -16.122 0.000 0.000 0.899 1.719 0.899 1.719 0.899 1.719
0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
2 0.000 -31.074 0.000 3.776 1.742 -7.552 -3.484 3.776 1.742
0.000 0.000 0.000 -6.540 3.017 0.000 0.000 6.540 -3.017
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -2.662 0.000 0.000 0.188 0.385 0.188 0.385 0.188 0.385
0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
2 0.000 -9.225 0.000 1.110 0.609 -2.220 -1.217 1.110 0.609
0.000 0.000 0.000 -1.922 1.054 0.000 0.000 1.922 -1.054
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 49.67 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.333333, 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 -12.643 -0.059 1.064 1.907 2.189 0.412 2.189 0.412 -2.524
0.000 -0.102 -1.844 0.000 -0.064 -0.025 0.064 0.025 -0.000
2 -0.059 -32.574 -0.398 3.826 1.952 -5.326 -4.014 2.618 0.458
0.102 0.000 -0.689 -6.627 3.509 0.052 0.064 4.639 -0.793
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -1.955 -0.032 0.142 0.463 0.421 0.008 0.421 0.008 -0.417
0.000 -0.056 -0.246 0.000 0.007 -0.000 -0.007 0.000 -0.000
2 -0.032 -7.918 -0.056 1.014 0.496 -1.019 -1.014 0.424 0.014
0.056 0.000 -0.097 -1.756 0.884 0.099 0.013 0.932 -0.024
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 48.52 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.333333,-0.333333, 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 -21.543 1.020 0.419 1.944 2.002 1.944 2.005 0.003 2.005
0.000 -1.767 0.726 1.638 0.000 -1.638 0.874 0.000 -0.874
2 1.020 -31.069 -0.537 3.571 2.316 -7.865 -4.120 3.383 2.038
1.767 0.000 0.930 -7.020 4.012 -0.418 -0.025 5.859 -3.580
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -4.150 0.175 0.053 0.503 0.706 0.503 0.371 -0.051 0.371
0.000 -0.303 0.092 0.227 0.000 -0.227 0.208 0.000 -0.208
2 0.175 -9.220 -0.037 1.258 0.736 -2.459 -1.211 0.822 0.627
0.303 0.000 0.064 -2.113 1.274 0.033 0.025 1.423 -1.037
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 44.33 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.333333, 0.333333, 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 -25.152 -0.879 0.082 2.556 3.052 -0.925 2.556 3.052 -0.925
0.000 0.413 -0.967 0.151 -0.248 -0.000 0.151 -0.248 -0.000
2 -0.879 -33.269 0.336 3.538 1.872 -3.151 -4.793 3.502 0.237
-0.413 0.000 -0.581 -7.200 3.246 -0.394 0.713 6.921 -1.575
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -4.925 -0.322 0.080 0.719 0.672 -0.202 0.719 0.672 -0.202
0.000 0.094 -0.326 -0.005 -0.000 -0.000 -0.005 -0.000 -0.000
2 -0.322 -8.627 0.100 1.024 0.533 -0.283 -1.347 0.826 0.010
-0.094 0.000 -0.173 -2.065 0.948 -0.011 0.049 1.835 -0.153
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 43.93 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.333333, 0.333333, 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 -28.560 -1.529 -0.432 1.966 3.370 0.731 3.124 3.356 0.731
0.000 0.325 -0.749 -0.937 -1.121 -1.186 0.075 1.774 1.186
2 -1.529 -31.274 0.696 4.507 2.634 -6.783 -5.049 4.139 1.861
-0.325 0.000 -0.406 -7.390 4.621 0.433 -0.079 6.368 -3.803
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -6.335 -0.385 -0.119 0.701 0.842 0.159 0.892 0.752 0.159
0.000 -0.007 -0.206 -0.156 -0.279 -0.238 0.085 0.355 0.238
2 -0.385 -9.219 0.052 1.275 0.747 -1.558 -1.557 1.151 0.439
0.007 0.000 -0.169 -2.291 1.312 0.034 -0.022 2.147 -0.887
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 42.47 [%]
================================================================================
== 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: 546, }
cutoff_energies: {ecut: 6.0, 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:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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 2.50000000E-01 0.11111
2) 3.33333333E-01 0.00000000E+00 2.50000000E-01 0.33333
3) -3.33333333E-01 0.00000000E+00 2.50000000E-01 0.33333
4) 3.33333333E-01 3.33333333E-01 2.50000000E-01 0.22222
Together with 6 symmetry operations and time-reversal symmetry
yields 18 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.05556
2) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.05556
3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.33333
4) 3.33333333E-01 -3.33333333E-01 5.00000000E-01 0.33333
5) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.11111
6) 3.33333333E-01 3.33333333E-01 5.00000000E-01 0.11111
Together with 6 symmetry operations and time-reversal symmetry
yields 18 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 15x 15x 15
total number of points = 3375
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 = 2.1180 [eV], located at k-point : 0.0000 0.0000 0.2500
Fundamental gap = 1.9909 [eV], Top of valence bands at : -0.3333 0.0000 0.2500
Bottom of conduction at : 0.0000 0.0000 0.2500
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 563
number of plane-waves for SigmaC and W 41
number of plane-waves for wavefunctions 563
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 6
number of symmetry operations 6
number of k-points in BZ 18
number of q-points in BZ 18
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 563
number of bands 50
number of q-points in IBZ 6
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, 0.250, ]
spin : 1
KS_gap : 2.118
QP_gap : 3.680
Delta_QP_KS: 1.562
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
24 4.806 -16.239 -19.538 3.337 0.837 -0.195 -16.207 0.033 4.839
25 6.924 -12.257 -8.581 -1.819 0.859 -0.165 -10.662 1.595 8.519
...
== 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
diemac 4.00000000E+00
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 1.10000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 6.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 6.00000000E+00 Hartree
ecutwfn3 6.00000000E+00 Hartree
etotal1 -9.9397029631E+01
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
fcart1 -5.1396741577E-02 7.2373230184E-02 -5.8224956987E-02
3.5054478788E-04 -6.0716138294E-04 -1.5419764231E-18
8.8375426681E-02 8.3242687856E-03 -5.8224956987E-02
-5.1396741577E-02 -7.2373230184E-02 5.8224956987E-02
3.5054478788E-04 6.0716138294E-04 -1.5419764231E-18
-7.0108957576E-04 -1.3456672018E-20 -1.5419764231E-18
-3.6978685104E-02 -8.0697498969E-02 -5.8224956987E-02
-3.6978685104E-02 8.0697498969E-02 5.8224956987E-02
8.8375426681E-02 -8.3242687856E-03 5.8224956987E-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
fftgw1 21
fftgw2 11
fftgw3 11
getscr1 0
getscr2 0
getscr3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
inclvkb1 2
inclvkb2 0
inclvkb3 2
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 2.50000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
-3.33333333E-01 0.00000000E+00 2.50000000E-01
3.33333333E-01 3.33333333E-01 2.50000000E-01
kptgw3 0.00000000E+00 0.00000000E+00 2.50000000E-01
kptrlatt 3 0 0 0 3 0 0 0 2
kptrlen 2.04265411E+01
P mkmem 4
natom 9
nband1 55
nband2 50
nband3 50
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
ndtset 3
ngfft 24 24 24
nkpt 4
nkptgw1 0
nkptgw2 0
nkptgw3 1
npweps1 0
npweps2 41
npweps3 0
npwsigx1 0
npwsigx2 0
npwsigx3 563
npwwfn1 0
npwwfn2 563
npwwfn3 563
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
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 154
strten1 4.8483983061E-03 4.8483983062E-03 4.7019597723E-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
tolwfr1 1.00000000E-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
typat 2 1 2 2 1 1 2 2 2
wtk 0.11111 0.33333 0.33333 0.22222
xangst 1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
zcut1 3.67493260E-03 Hartree
zcut2 3.67493260E-03 Hartree
zcut3 3.67493254E-03 Hartree
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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 5.7 wall= 6.7
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.7 wall= 6.7
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