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.Version 10.1.0.6 of ABINIT, released Apr 2024.
.(MPI version, prepared for a x86_64_linux_intel2021.2 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 : Sat 13 Apr 2024.
- ( at 13h49 )
- input file -> /home/users/g/m/gmatteo/git_repos/abinit_gwr/_intel/tests/Test_suite/paral_t78_MPI4/t78.abi
- output file -> t78_MPI4.abo
- root for input files -> t78_MPI4i
- root for output files -> t78_MPI4o
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 = 30 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 = 32 mffmem = 1 mkmem = 1
mpw = 832 nfft = 17280 nkpt = 4
================================================================================
P This job should need less than 7.851 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.627 Mbytes ; DEN or POT disk file : 0.134 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 = 30 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 = 100 mffmem = 1 mkmem = 1
mpw = 832 nfft = 17280 nkpt = 4
================================================================================
P This job should need less than 8.499 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 5.080 Mbytes ; DEN or POT disk file : 0.134 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 = 30 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 = 80 mffmem = 1 mkmem = 1
mpw = 832 nfft = 17280 nkpt = 4
================================================================================
P This job should need less than 8.131 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 4.065 Mbytes ; DEN or POT disk file : 0.134 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 --------
- iomode 1
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
bandpp1 16
bandpp2 1
bandpp3 1
bdgw3 24 25 24 25
densfor_pred1 6
densfor_pred2 2
densfor_pred3 2
diemac 4.00000000E+00
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 4.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 1.20000000E+01 Hartree
- fftalg 512
freqspmax1 0.00000000E+00 Hartree
freqspmax2 0.00000000E+00 Hartree
freqspmax3 1.83746627E-01 Hartree
freqspmin1 0.00000000E+00 Hartree
freqspmin2 0.00000000E+00 Hartree
freqspmin3 -1.83746627E-01 Hartree
getden1 0
getden2 1
getden3 1
getwfk1 0
getwfk2 0
getwfk3 2
- gwr_np_kgts 1 2 2 1
gwr_ntau1 12
gwr_ntau2 12
gwr_ntau3 6
istwfk 1 1 1 1
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 1
natom 9
nband1 32
nband2 100
nband3 80
ndtset 3
nfreqsp1 0
nfreqsp2 0
nfreqsp3 50
ngfft 24 24 30
nkpt 4
nkptgw1 0
nkptgw2 0
nkptgw3 2
- np_spkpt1 4
- np_spkpt2 1
- np_spkpt3 1
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
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 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 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 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
optdriver1 0
optdriver2 6
optdriver3 6
ortalg1 -2
ortalg2 2
ortalg3 2
paral_kgb1 1
paral_kgb2 0
paral_kgb3 0
prtsuscep1 0
prtsuscep2 0
prtsuscep3 1
prtvol1 0
prtvol2 0
prtvol3 1
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
timopt 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 1.00000000E-08
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
typat 1 1 1 2 2 2 2 2 2
wfoptalg1 114
wfoptalg2 0
wfoptalg3 0
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 0.0000000000E+00 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 0.0000000000E+00 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 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 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: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 9, nkpt: 4, mband: 32, nsppol: 1, nspinor: 1, nspden: 1, mpw: 832, }
cutoff_energies: {ecut: 8.0, 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: 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)
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 30
ecut(hartree)= 8.000 => boxcut(ratio)= 2.03026
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/users/g/m/gmatteo/git_repos/abinit_gwr/tests/Pspdir/Si-GGA.psp8
- pspatm: opening atomic psp file /home/users/g/m/gmatteo/git_repos/abinit_gwr/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/users/g/m/gmatteo/git_repos/abinit_gwr/tests/Pspdir/O-GGA.psp8
- pspatm: opening atomic psp file /home/users/g/m/gmatteo/git_repos/abinit_gwr/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 820.125 820.071
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -102.36074514624 -1.024E+02 2.562E-04 2.673E+02
ETOT 2 -101.69593564915 6.648E-01 1.685E-04 5.530E+01
ETOT 3 -102.24158646959 -5.457E-01 4.391E-05 3.119E+00
ETOT 4 -102.16740943426 7.418E-02 1.407E-05 1.269E-02
ETOT 5 -102.16707011944 3.393E-04 6.744E-06 3.218E-04
ETOT 6 -102.16710879541 -3.868E-05 3.569E-06 4.298E-05
ETOT 7 -102.16715849143 -4.970E-05 1.296E-05 1.408E-06
ETOT 8 -102.16715659948 1.892E-06 2.215E-06 2.922E-07
ETOT 9 -102.16715293026 3.669E-06 7.562E-06 1.494E-08
ETOT 10 -102.16715277119 1.591E-07 2.381E-07 1.760E-10
At SCF step 10 vres2 = 1.76E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.95024244E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.95024244E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.13668025E-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: 1.591E-07, res2: 1.760E-10, residm: 2.381E-07, diffor: null, }
etotal : -1.02167153E+02
entropy : 0.00000000E+00
fermie : 7.55234384E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.95024244E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.95024244E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.13668025E-03, ]
pressure_GPa: -1.7689E+02
xred :
- [ 4.6500E-01, 0.0000E+00, 0.0000E+00, Si]
- [ 0.0000E+00, 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
- [ 2.58716769E-04, -4.48110588E-04, -6.98378385E-21, ]
- [ 2.58716769E-04, 4.48110588E-04, 0.00000000E+00, ]
- [ -5.17433537E-04, 1.54197642E-18, 0.00000000E+00, ]
- [ -1.80161808E-02, 8.48043895E-02, 2.05326043E-02, ]
- [ 8.24508461E-02, -2.67997246E-02, 2.05326043E-02, ]
- [ -6.44346653E-02, -5.80046650E-02, 2.05326043E-02, ]
- [ -6.44346653E-02, 5.80046650E-02, -2.05326043E-02, ]
- [ -1.80161808E-02, -8.48043895E-02, -2.05326043E-02, ]
- [ 8.24508461E-02, 2.67997246E-02, -2.05326043E-02, ]
force_length_stats: {min: 5.17433537E-04, max: 8.90952024E-02, mean: 5.95692795E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.68639615
2 2.00000 2.68639615
3 2.00000 2.68639615
4 2.00000 6.32831584
5 2.00000 6.32831584
6 2.00000 6.32831584
7 2.00000 6.32831584
8 2.00000 6.32831584
9 2.00000 6.32831584
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.553E-10; max= 23.806E-08
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= 3.9211E-01; max dE/dt= 7.6550E-01; dE/dt below (all hartree)
1 -0.004804008229 0.002402004115 0.000000000000
2 0.002402004115 -0.004804008229 0.000000000000
3 0.002402004115 0.002402004115 0.000000000000
4 0.765498396772 -0.598230768302 -0.209705042795
5 -0.598230768302 -0.167267628470 -0.209705042795
6 -0.167267628470 0.765498396772 -0.209705042795
7 0.765498396772 -0.167267628470 0.209705042795
8 -0.598230768302 0.765498396772 0.209705042795
9 -0.167267628470 -0.598230768302 0.209705042795
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 0.00025871676852 -0.00044811058785 -0.00000000000000
2 0.00025871676852 0.00044811058785 0.00000000000000
3 -0.00051743353704 0.00000000000000 0.00000000000000
4 -0.01801618075998 0.08480438953764 0.02053260429922
5 0.08245084607164 -0.02679972455143 0.02053260429922
6 -0.06443466531166 -0.05800466498621 0.02053260429922
7 -0.06443466531166 0.05800466498621 -0.02053260429922
8 -0.01801618075998 -0.08480438953764 -0.02053260429922
9 0.08245084607164 0.02679972455143 -0.02053260429922
frms,max,avg= 4.2000235E-02 8.4804390E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01330375001968 -0.02304277096540 -0.00000000000000
2 0.01330375001968 0.02304277096540 0.00000000000000
3 -0.02660750003937 0.00000000000000 0.00000000000000
4 -0.92642918552219 4.36081667778259 1.05582887577547
5 4.23979261694832 -1.37809712941764 1.05582887577547
6 -3.31336343142613 -2.98271954836495 1.05582887577547
7 -3.31336343142613 2.98271954836495 -1.05582887577547
8 -0.92642918552219 -4.36081667778259 -1.05582887577547
9 4.23979261694832 1.37809712941764 -1.05582887577547
frms,max,avg= 2.1597388E+00 4.3608167E+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 t78_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.07552 Average Vxc (hartree)= -0.35530
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 32, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.87775 -0.84122 -0.84081 -0.82679 -0.82674 -0.82606 -0.28327 -0.28240
-0.16808 -0.15764 -0.15496 -0.15466 -0.07134 -0.07129 -0.05901 -0.05407
0.01322 0.01358 0.02595 0.02980 0.03122 0.03293 0.05983 0.05999
0.17650 0.35838 0.36059 0.37769 0.37962 0.42556 0.50855 0.50889
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 : 5.51432078194482E+01
hartree : 3.05879653636215E+01
xc : -2.86222863454470E+01
Ewald energy : -6.95068319280861E+01
psp_core : 4.10625290251091E+00
local_psp : -9.63535188265126E+01
non_local_psp : 2.47805824327302E+00
total_energy : -1.02167152771192E+02
total_energy_eV : -2.78010961194017E+03
band_energy : -1.25801349243953E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.95024244E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.95024244E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.13668025E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7689E+02 GPa]
- sigma(1 1)= 1.75062147E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.75062147E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.80547336E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 9, nkpt: 4, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 832, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 6, }
...
mkfilename : getden/=0, take file _DEN 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)
.Using double precision arithmetic; gwpc = 8
- Reading GS density from: t78_MPI4o_DS1_DEN
--------------------------------------------------------------------------------
Total charge density [el/Bohr^3]
) Maximum= 5.6656E-01 at reduced coord. 0.0833 0.7083 0.9000
) Minimum= 1.6856E-03 at reduced coord. 0.0000 0.4167 0.1667
Integrated= 4.8000E+01
=== KS gaps after direct diagonalization ===
Indirect band gap semiconductor
Fundamental gap: 2.748 (eV)
VBM: 2.055 (eV) at k: [ 5.0000E-01, 0.0000E+00, 5.0000E-01]
CBM: 4.803 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 3.170 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 9, nkpt: 4, mband: 80, nsppol: 1, nspinor: 1, nspden: 1, mpw: 832, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 6, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN 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)
.Using double precision arithmetic; gwpc = 8
- Reading GS density from: t78_MPI4o_DS1_DEN
--------------------------------------------------------------------------------
Total charge density [el/Bohr^3]
) Maximum= 5.6656E-01 at reduced coord. 0.0833 0.7083 0.9000
) Minimum= 1.6856E-03 at reduced coord. 0.0000 0.4167 0.1667
Integrated= 4.8000E+01
- Reading GS states from WFK file: t78_MPI4o_DS2_WFK
Mapping kBZ --> kIBZ
Legend: bz = TS(ibz) + g0 where isym is the index of the symrec operation S and itim is 1 if TR is used.
BZ IBZ ibz isym itim g0
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 1 1 0 [0, 0, 0]
2 [ 5.0000E-01, 0.0000E+00, 0.0000E+00] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 2 1 0 [0, 0, 0]
3 [ 5.0000E-01, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 2 2 0 [0, 1, 0]
4 [ 0.0000E+00, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 2 4 0 [0, 0, 0]
5 [ 0.0000E+00, 0.0000E+00, 5.0000E-01] [ 0.0000E+00, 0.0000E+00, 5.0000E-01] 3 1 0 [0, 0, 0]
6 [ 5.0000E-01, 0.0000E+00, 5.0000E-01] [ 5.0000E-01, 0.0000E+00, 5.0000E-01] 4 1 0 [0, 0, 0]
7 [ 0.0000E+00, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 0.0000E+00, 5.0000E-01] 4 4 0 [0, 0, 1]
8 [ 5.0000E-01, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 0.0000E+00, 5.0000E-01] 4 2 0 [0, 1, 1]
Mapping qBZ --> qIBZ
Legend: bz = TS(ibz) + g0 where isym is the index of the symrec operation S and itim is 1 if TR is used.
BZ IBZ ibz isym itim g0
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 1 1 0 [0, 0, 0]
2 [ 5.0000E-01, 0.0000E+00, 0.0000E+00] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 2 1 0 [0, 0, 0]
3 [ 5.0000E-01, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 2 2 0 [0, 1, 0]
4 [ 0.0000E+00, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 2 4 0 [0, 0, 0]
5 [ 0.0000E+00, 0.0000E+00, 5.0000E-01] [ 0.0000E+00, 0.0000E+00, 5.0000E-01] 3 1 0 [0, 0, 0]
6 [ 5.0000E-01, 0.0000E+00, 5.0000E-01] [ 5.0000E-01, 0.0000E+00, 5.0000E-01] 4 1 0 [0, 0, 0]
7 [ 0.0000E+00, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 0.0000E+00, 5.0000E-01] 4 4 0 [0, 0, 1]
8 [ 5.0000E-01, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 0.0000E+00, 5.0000E-01] 4 2 0 [0, 1, 1]
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Indirect band gap semiconductor
Fundamental gap: 2.748 (eV)
VBM: -1.374 (eV) at k: [ 5.0000E-01, 0.0000E+00, 5.0000E-01]
CBM: 1.374 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 3.170 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
- FFT uc_batch_size: 1
- FFT sc_batch_size: 1
==== Info on the gwr_t object ====
--- !GWR_params
iteration_state: {dtset: 3, }
gwr_task: G0W0
nband: 80
ntau: 6
ngkpt: [2, 2, 2, ]
ngqpt: [2, 2, 2, ]
chi_algo: supercell
sigma_algo: supercell
nkibz: 4
nqibz: 4
inclvkb: 2
q0: [ 1.00000000E-05, 2.00000000E-05, 3.00000000E-05, ]
gw_icutcoul: 6
green_mpw: 832
tchi_mpw: 303
g_ngfft: [12, 12, 15, 12, 12, 15, ]
gwr_boxcutmin: 1.00000000E+00
P gwr_np_kgts: [1, 2, 2, 1, ]
P np_kibz: [1, 1, 1, 1, ]
P np_qibz: [1, 1, 1, 1, ]
min_transition_energy_eV: 1.00980951E-01
max_transition_energy_eV: 2.15475826E+00
eratio: 2.13382647E+01
ft_max_err_t2w_cos: 2.76115858E-03
ft_max_err_w2t_cos: 1.11371555E-04
ft_max_err_t2w_sin: 4.92644104E-02
cosft_duality_error: 5.88772797E-04
Minimax imaginary tau/omega mesh: !Tabular | # tau, weight(tau), omega, weight(omega)
1 1.38930E-01 3.62484E-01 3.19087E-02 6.61737E-02
2 7.88694E-01 9.80001E-01 1.10853E-01 9.81194E-02
3 2.24578E+00 2.04749E+00 2.46086E-01 1.85200E-01
4 5.22418E+00 4.15171E+00 5.21491E-01 3.97027E-01
5 1.12580E+01 8.43397E+00 1.15306E+00 9.69797E-01
6 2.38776E+01 1.84854E+01 3.03437E+00 3.63130E+00
...
Computing chi0 head and wings with inclvkb: 2
Using KS orbitals and KS energies...
Head of the irreducible polarizability for q --> 0
q0_len: 1.000000E-03 (Bohr^-1)
iomega (eV) [100] [010] [001] x y z
8.68281E-01 -2.33687E-07 -2.33308E-07 -2.22324E-07 -2.32620E-07 -2.36129E-07 -2.22324E-07
3.01645E+00 -2.05062E-07 -2.04739E-07 -1.96151E-07 -2.04318E-07 -2.06647E-07 -1.96151E-07
6.69634E+00 -1.48288E-07 -1.48092E-07 -1.43716E-07 -1.47928E-07 -1.48974E-07 -1.43716E-07
1.41905E+01 -7.86541E-08 -7.85883E-08 -7.73570E-08 -7.85445E-08 -7.88513E-08 -7.73570E-08
3.13764E+01 -2.67703E-08 -2.67602E-08 -2.65504E-08 -2.67527E-08 -2.68029E-08 -2.65504E-08
8.25693E+01 -4.78414E-09 -4.78343E-09 -4.76132E-09 -4.78266E-09 -4.78715E-09 -4.76132E-09
Computing diagonal matrix elements of Sigma_x
Using KS orbitals and KS energies...
Building Green's functions from KS orbitals and KS energies...
Trace of: gt_kibz for ipm: 1 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 -50.869 -33.124 -14.301 -4.037 -0.974 -0.313
0.000 0.000 0.000 0.000 0.000 0.000
2 -50.836 -33.038 -14.217 -3.820 -0.589 -0.033
0.000 0.000 0.000 0.000 0.000 0.000
3 -50.856 -33.080 -14.240 -3.910 -0.696 -0.055
0.000 0.000 0.000 0.000 0.000 0.000
4 -50.826 -32.996 -14.172 -3.807 -0.576 -0.028
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: gt_kibz for ipm: 2 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 22.774 18.325 12.707 7.611 3.526 1.001
0.000 0.000 0.000 0.000 0.000 0.000
2 22.759 18.247 12.522 7.323 3.259 0.924
0.000 0.000 0.000 0.000 0.000 0.000
3 22.768 18.294 12.633 7.492 3.422 1.012
0.000 0.000 0.000 0.000 0.000 0.000
4 22.769 18.298 12.636 7.484 3.391 0.957
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, itau) table
1 2 3 4 5 6
1 -1.309 -0.687 -0.206 -0.034 -0.003 -0.000
0.000 0.000 0.000 0.000 0.000 0.000
2 -1.288 -0.676 -0.203 -0.033 -0.003 -0.000
0.000 0.000 0.000 0.000 0.000 0.000
3 -1.243 -0.653 -0.196 -0.032 -0.002 -0.000
0.000 0.000 0.000 0.000 0.000 0.000
4 -1.278 -0.671 -0.202 -0.033 -0.002 -0.000
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -6.905 -6.704 -6.056 -4.570 -2.393 -0.603
-0.000 0.000 -0.000 0.000 -0.000 0.000
2 -6.806 -6.607 -5.965 -4.498 -2.354 -0.593
0.000 0.000 0.000 0.000 0.000 0.000
3 -6.560 -6.369 -5.755 -4.342 -2.271 -0.571
0.000 0.000 0.000 0.000 0.000 0.000
4 -6.753 -6.555 -5.918 -4.463 -2.335 -0.588
0.000 0.000 0.000 0.000 0.000 0.000
Building correlated screening Wc ...
--- !EMACRO_WITHOUT_LOCAL_FIELDS
iteration_state: {dtset: 3, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
3.19087419E-02 3.86511016E+00 7.93144126E-18
1.10852615E-01 3.52133319E+00 -3.40822413E-18
2.46085876E-01 2.83503407E+00 1.14755977E-17
5.21491253E-01 1.98029145E+00 -5.08965291E-20
1.15305986E+00 1.33504658E+00 9.79790423E-19
3.03436577E+00 1.05998194E+00 -1.34546954E-20
...
--- !EMACRO_WITH_LOCAL_FIELDS
iteration_state: {dtset: 3, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
3.19087419E-02 2.86309778E-01 0.00000000E+00
1.10852615E-01 3.13359214E-01 0.00000000E+00
2.46085876E-01 3.84572455E-01 0.00000000E+00
5.21491253E-01 5.33492727E-01 0.00000000E+00
1.15305986E+00 7.60919905E-01 0.00000000E+00
3.03436577E+00 9.44259532E-01 0.00000000E+00
...
Trace of: wc_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -1.012 -0.978 -0.885 -0.682 -0.360 -0.087
0.000 0.000 0.000 0.000 0.000 0.000
2 -0.362 -0.355 -0.330 -0.264 -0.146 -0.037
0.000 0.000 0.000 0.000 0.000 0.000
3 -0.439 -0.429 -0.397 -0.315 -0.173 -0.043
0.000 0.000 0.000 0.000 0.000 0.000
4 -0.338 -0.331 -0.308 -0.247 -0.138 -0.035
0.000 0.000 0.000 0.000 0.000 0.000
================================================================================
QP results (energies in eV)
Notations:
E0: Kohn-Sham energy
<VxcDFT>: Matrix elements of Vxc[n_val] without non-linear core correction (if any)
SigX: Matrix elements of Sigma_x
SigC(E0): Matrix elements of Sigma_c at E0
Z: Renormalization factor
E-E0: Difference between the QP and the KS energy.
E-Eprev: Difference between QP energy at iteration i and i-1
E: Quasi-particle energy
Occ(E): Occupancy of QP state
--- !GWR_SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
gwr_scf_iteration: 1
gwr_task : G0W0
QP_VBM_band: 24
QP_CBM_band: 25
KS_gap : 3.170
QP_gap : 4.887
Delta_QP_KS: 1.717
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
24 -1.797 -17.192 -21.510 3.719 0.803 -0.481 -0.481 -2.277 2.000
25 1.374 -10.429 -6.238 -2.731 0.847 1.236 1.236 2.610 0.000
...
--- !GWR_SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
gwr_scf_iteration: 1
gwr_task : G0W0
QP_VBM_band: 24
QP_CBM_band: 25
KS_gap : 6.036
QP_gap : 8.115
Delta_QP_KS: 2.079
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
24 -1.500 -17.930 -22.117 3.819 0.801 -0.295 -0.295 -1.795 2.000
25 4.536 -12.131 -7.077 -2.948 0.847 1.783 1.783 6.319 0.000
...
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Indirect band gap semiconductor
Fundamental gap: 2.748 (eV)
VBM: -1.374 (eV) at k: [ 5.0000E-01, 0.0000E+00, 5.0000E-01]
CBM: 1.374 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 3.170 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== QP gaps and band edges taking into account Sigma_nk corrections for 2 k-points ===
Indirect band gap semiconductor
Fundamental gap: 3.984 (eV)
VBM: -1.374 (eV) at k: [ 5.0000E-01, 0.0000E+00, 5.0000E-01]
CBM: 2.610 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 4.887 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
bandpp1 16
bandpp2 1
bandpp3 1
bdgw3 24 25 24 25
densfor_pred1 6
densfor_pred2 2
densfor_pred3 2
diemac 4.00000000E+00
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 4.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 1.20000000E+01 Hartree
etotal1 -1.0216715277E+02
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
fcart1 2.5871676852E-04 -4.4811058785E-04 -6.9837838548E-21
2.5871676852E-04 4.4811058785E-04 0.0000000000E+00
-5.1743353704E-04 1.5419764231E-18 0.0000000000E+00
-1.8016180760E-02 8.4804389538E-02 2.0532604299E-02
8.2450846072E-02 -2.6799724551E-02 2.0532604299E-02
-6.4434665312E-02 -5.8004664986E-02 2.0532604299E-02
-6.4434665312E-02 5.8004664986E-02 -2.0532604299E-02
-1.8016180760E-02 -8.4804389538E-02 -2.0532604299E-02
8.2450846072E-02 2.6799724551E-02 -2.0532604299E-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
freqspmax1 0.00000000E+00 Hartree
freqspmax2 0.00000000E+00 Hartree
freqspmax3 1.83746627E-01 Hartree
freqspmin1 0.00000000E+00 Hartree
freqspmin2 0.00000000E+00 Hartree
freqspmin3 -1.83746627E-01 Hartree
getden1 0
getden2 1
getden3 1
getwfk1 0
getwfk2 0
getwfk3 2
- gwr_np_kgts 1 2 2 1
gwr_ntau1 12
gwr_ntau2 12
gwr_ntau3 6
istwfk 1 1 1 1
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 1
natom 9
nband1 32
nband2 100
nband3 80
ndtset 3
nfreqsp1 0
nfreqsp2 0
nfreqsp3 50
ngfft 24 24 30
nkpt 4
nkptgw1 0
nkptgw2 0
nkptgw3 2
- np_spkpt1 4
- np_spkpt2 1
- np_spkpt3 1
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
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 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 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 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
optdriver1 0
optdriver2 6
optdriver3 6
ortalg1 -2
ortalg2 2
ortalg3 2
paral_kgb1 1
paral_kgb2 0
paral_kgb3 0
prtsuscep1 0
prtsuscep2 0
prtsuscep3 1
prtvol1 0
prtvol2 0
prtvol3 1
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 5.9502424442E-03 5.9502424443E-03 6.1366802466E-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
timopt 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 1.00000000E-08
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
typat 1 1 1 2 2 2 2 2 2
wfoptalg1 114
wfoptalg2 0
wfoptalg3 0
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 0.0000000000E+00 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 0.0000000000E+00 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 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 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
================================================================================
- Total cpu time (s,m,h): 55.2 0.92 0.015
- Total wall clock time (s,m,h): 63.7 1.06 0.018
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 13.1, wall_time = 15.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- gwr_build_sigmac 3.902 7.1 4.006 6.3 1 -1.00 0.97 0.97
- gwr_build_tchi 3.767 6.8 5.735 9.0 1 -1.00 0.66 0.66
- gwr_build_head_wings 1.265 2.3 1.269 2.0 1 -1.00 1.00 1.00
- gwr_build_green 0.611 1.1 0.613 1.0 1 -1.00 1.00 1.00
- ugb_from_diago 0.584 1.1 0.585 0.9 1 -1.00 1.00 1.00
- fourwf%(pot) 0.504 0.9 0.506 0.8 162 -1.00 1.00 1.00
- nonlop(apply) 0.430 0.8 0.431 0.7 162 -1.00 1.00 1.00
- ewald 0.429 0.8 0.430 0.7 3 -1.00 1.00 1.00
- others (152) 1.239 2.2 1.423 2.2 -1 -1.00 0.87 0.87
-<END_TIMER>
-
- subtotal 12.730 23.1 14.999 23.6 0.85 0.85
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 55.2, wall_time = 63.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- gwr_build_tchi 15.591 28.2 22.942 36.0 4 -1.00 0.68 0.68
- gwr_build_sigmac 15.553 28.2 15.694 24.6 4 -1.00 0.99 0.99
- gwr_build_head_wings 5.068 9.2 5.084 8.0 4 -1.00 1.00 1.00
- gwr_build_green 2.444 4.4 2.453 3.9 4 -1.00 1.00 1.00
- ugb_from_diago 2.375 4.3 2.382 3.7 4 -1.00 1.00 1.00
- fourwf%(pot) 2.024 3.7 2.030 3.2 651 -1.00 1.00 1.00
- nonlop(apply) 1.722 3.1 1.727 2.7 651 -1.00 1.00 1.00
- ewald 1.712 3.1 1.716 2.7 12 -1.00 1.00 1.00
- pspini 0.881 1.6 0.885 1.4 12 -1.00 1.00 1.00
- get_dtsets_pspheads 0.855 1.5 0.858 1.3 4 -1.00 1.00 1.00
- timing timab 0.520 0.9 0.522 0.8 37 -1.00 1.00 1.00
- gwr_build_wc 0.427 0.8 0.431 0.7 4 -1.00 0.99 0.99
- stress 0.372 0.7 0.373 0.6 4 -1.00 1.00 1.00
- gwr_init 0.354 0.6 0.450 0.7 8 -1.00 0.79 0.79
- ewald2 (+vdw_dftd) 0.351 0.6 0.352 0.6 4 -1.00 1.00 1.00
- others (145) 1.128 2.0 1.282 2.0 -1 -1.00 0.88 0.88
-<END_TIMER>
- subtotal 51.378 93.0 59.180 92.9 0.87 0.87
================================================================================
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] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- Proc. 0 individual time (sec): cpu= 13.1 wall= 16.0
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 55.3 wall= 63.8
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