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.Version 10.3.4.7 of ABINIT, released Dec 2025.
.(MPI version, prepared for a x86_64_linux_gnu10.2 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 : Thu 27 Feb 2025.
- ( at 18h19 )
- input file -> /home/buildbot/ABINIT3/scope_gnu_10.2_s64/trunk__gonze2/tests/TestBot_MPI64/tutoparal_tmbt_1_MPI64-tmbt_2_MPI64-tmbt_3_MPI64/tmbt_2.abi
- output file -> tmbt_2_MPI64.abo
- root for input files -> tmbt_2_MPI64i
- root for output files -> tmbt_2_MPI64o
Symmetries : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 60 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 = 1
mpw = 7899 nfft = 174960 nkpt = 9
================================================================================
P This job should need less than 63.971 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 54.240 Mbytes ; DEN or POT disk file : 1.337 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , 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
ecut 3.60000000E+01 Hartree
ecuteps 8.00000000E+00 Hartree
ecutwfn 3.60000000E+01 Hartree
- fftalg 312
irdwfk 1
istwfk 1 0 1 0 0 0 0 0 0
ixc -1012
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
2.50000000E-01 0.00000000E+00 3.33333333E-01
5.00000000E-01 0.00000000E+00 3.33333333E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
2.50000000E-01 2.50000000E-01 3.33333333E-01
kptrlatt 4 0 0 0 4 0 0 0 3
kptrlen 3.06398116E+01
P mkmem 1
natom 9
nband 50
ngfft 54 54 60
nkpt 9
npweps 811
npwwfn 7899
nstep 200
nsym 6
ntypat 2
occ 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
optdriver 3
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
typat 1 1 1 2 2 2 2 2 2
wtk 0.02083 0.12500 0.06250 0.12500 0.04167 0.12500
0.12500 0.12500 0.25000
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 64, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 9, nkpt: 9, mband: 50, nsppol: 1, nspinor: 1, nspden: 1, mpw: 7899, }
cutoff_energies: {ecut: 36.0, 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, }
...
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
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/scope_gnu_10.2_s64/trunk__gonze2/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/scope_gnu_10.2_s64/trunk__gonze2/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
- Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712
- 14.00000 4.00000 171102 znucl, zion, pspdat
8 -1012 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= 6.67004110
--- l ekb(1:nproj) -->
0 5.565958 0.856966
1 2.726111 0.629828
2 -2.124804 -0.444604
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/scope_gnu_10.2_s64/trunk__gonze2/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/scope_gnu_10.2_s64/trunk__gonze2/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- O ONCVPSP-3.3.0 r_core= 1.35509 1.45563 1.35509
- 8.00000 6.00000 171101 znucl, zion, pspdat
8 -1012 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= 6.27558977
--- l ekb(1:nproj) -->
0 6.026028 0.816167
1 -4.798959 -1.172522
2 -1.033686
pspatm: atomic psp has been read and splines computed
2.76785577E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 9
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02083
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.12500
5) 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.04167
6) 2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
7) 5.00000000E-01 0.00000000E+00 3.33333333E-01 0.12500
8) -2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
9) 2.50000000E-01 2.50000000E-01 3.33333333E-01 0.25000
Together with 6 symmetry operations and time-reversal symmetry
yields 48 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 9
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02083
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.12500
5) 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.04167
6) 2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
7) 5.00000000E-01 0.00000000E+00 3.33333333E-01 0.12500
8) -2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
9) 2.50000000E-01 2.50000000E-01 3.33333333E-01 0.25000
Together with 6 symmetry operations and time-reversal symmetry
yields 48 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 32x 32x 45
total number of points = 46080
vcoul_init : cutoff-mode = AUXILIARY_FUNCTION
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
- 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 ~0
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 -18.187 0.000 1.933 0.875 -3.866 -1.750 1.933 0.875
0.000 0.000 -0.000 -3.348 1.515 -0.000 -0.000 3.348 -1.515
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
2 -0.000 -5.204 0.000 0.487 0.212 -0.975 -0.425 0.487 0.212
0.000 0.000 -0.000 -0.844 0.368 -0.000 -0.000 0.844 -0.368
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 2.3032
dielectric constant without local fields = 2.4415
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 21.24 [%]
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
0.434 -0.010 0.010 0.009 0.001 -0.021 0.021 -0.001 -0.009
-0.000 -0.003 -0.003 0.001 -0.001 0.000 0.000 -0.001 0.001
1 2 3 4 5 6 7 8 9
0.434 -0.010 0.010 0.009 0.001 -0.021 0.021 -0.001 -0.009
-0.000 0.003 0.003 -0.001 0.001 -0.000 -0.000 0.001 -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
0.755 -0.006 0.006 0.007 0.000 -0.014 0.014 -0.000 -0.007
-0.000 -0.002 -0.002 0.000 -0.000 0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.755 -0.006 0.006 0.007 0.000 -0.014 0.014 -0.000 -0.007
-0.000 0.002 0.002 -0.000 0.000 -0.000 -0.000 0.000 -0.000
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.250000, 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 -3.105 -0.149 0.395 0.962 0.815 -0.072 0.815 -0.072 -0.896
0.000 -0.258 -0.684 -0.000 -0.044 0.019 0.044 -0.019 -0.000
2 -0.149 -19.079 -0.100 2.779 1.176 -3.379 -2.419 1.498 0.388
0.258 0.000 -0.173 -4.813 2.114 0.221 0.038 3.037 -0.673
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -0.742 -0.035 0.083 0.273 0.212 -0.031 0.212 -0.031 -0.223
0.000 -0.061 -0.144 -0.000 -0.007 0.004 0.007 -0.004 -0.000
2 -0.035 -5.497 -0.020 0.782 0.315 -0.807 -0.647 0.333 0.066
0.061 0.000 -0.035 -1.355 0.565 0.082 0.010 0.740 -0.114
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 34.93 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.223 -0.046 0.762 1.727 1.812 0.575 1.812 0.575 -1.277
0.000 -0.079 -1.320 0.000 -0.129 0.042 0.129 -0.042 0.000
2 -0.046 -21.236 -0.307 3.320 1.477 -3.870 -3.051 1.766 0.028
0.079 0.000 -0.531 -5.750 2.670 0.196 0.056 3.450 -0.048
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -2.623 -0.019 0.183 0.518 0.508 0.134 0.508 0.134 -0.309
0.000 -0.033 -0.318 0.000 -0.020 0.006 0.020 -0.006 0.000
2 -0.019 -6.238 -0.068 1.006 0.446 -0.948 -0.908 0.390 -0.031
0.033 0.000 -0.118 -1.742 0.791 0.096 0.009 0.869 0.054
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 28.23 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.250000, 0.250000, 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 -8.162 -0.920 0.376 1.570 1.216 -0.715 1.570 1.216 -0.715
0.000 0.097 -0.845 0.079 -0.084 0.005 0.079 -0.084 0.005
2 -0.920 -20.394 0.207 2.733 1.197 -1.724 -3.213 2.087 0.252
-0.097 0.000 -0.359 -5.715 2.175 -0.002 0.118 4.758 -0.751
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -2.050 -0.223 0.096 0.457 0.307 -0.185 0.457 0.307 -0.185
0.000 0.018 -0.202 0.010 -0.013 0.001 0.010 -0.013 0.001
2 -0.223 -5.994 0.050 0.806 0.327 -0.303 -0.923 0.536 0.034
-0.018 0.000 -0.087 -1.695 0.607 0.021 0.013 1.316 -0.127
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 28.50 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.000000, 0.000000, 0.333333) [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 -3.416 0.000 -0.000 0.078 0.626 0.078 0.626 0.078 0.626
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
2 0.000 -22.329 0.000 2.792 1.443 -5.585 -2.887 2.792 1.443
0.000 0.000 0.000 -4.836 2.500 -0.000 -0.000 4.836 -2.500
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -0.825 -0.000 0.000 0.025 0.161 0.025 0.161 0.025 0.161
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
2 -0.000 -6.932 -0.000 0.814 0.428 -1.627 -0.855 0.814 0.428
0.000 0.000 0.000 -1.409 0.741 -0.000 -0.000 1.409 -0.741
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 35.18 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.250000, 0.000000, 0.333333) [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 -6.052 -0.265 0.202 0.772 1.365 0.113 1.365 0.113 -0.245
0.000 -0.459 -0.351 -0.000 -0.431 -0.487 0.431 0.487 0.000
2 -0.265 -22.736 -0.072 3.379 1.690 -5.154 -3.383 2.523 1.134
0.459 0.000 -0.124 -5.853 2.930 0.063 0.001 4.495 -1.965
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -1.498 -0.066 0.044 0.247 0.363 0.017 0.363 0.017 -0.069
0.000 -0.114 -0.076 -0.000 -0.096 -0.099 0.096 0.099 0.000
2 -0.066 -7.067 -0.018 1.041 0.498 -1.462 -1.017 0.684 0.316
0.114 0.000 -0.031 -1.802 0.887 0.055 0.012 1.293 -0.548
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 30.61 [%]
--------------------------------------------------------------------------------
q-point number 7 q = ( 0.500000, 0.000000, 0.333333) [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 -12.126 -0.237 0.446 1.391 2.270 0.771 2.270 0.771 -0.715
0.000 -0.411 -0.773 -0.000 -0.735 -0.730 0.735 0.730 0.000
2 -0.237 -23.750 -0.259 3.739 1.924 -5.329 -3.867 2.628 0.883
0.411 0.000 -0.449 -6.476 3.354 0.042 0.011 4.636 -1.530
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -3.200 -0.075 0.117 0.456 0.637 0.190 0.637 0.190 -0.183
0.000 -0.129 -0.202 -0.000 -0.169 -0.178 0.169 0.178 -0.000
2 -0.075 -7.408 -0.064 1.197 0.589 -1.499 -1.202 0.692 0.226
0.129 0.000 -0.111 -2.074 1.048 0.066 0.014 1.331 -0.392
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 27.17 [%]
--------------------------------------------------------------------------------
q-point number 8 q = (-0.250000, 0.000000, 0.333333) [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 -6.035 0.518 0.023 -0.538 0.505 0.738 0.505 0.738 1.490
0.000 0.897 -0.040 -0.000 0.437 0.475 -0.437 -0.475 0.000
2 0.518 -22.615 -0.127 2.083 1.473 -6.340 -2.826 3.281 1.771
-0.897 0.000 -0.220 -3.608 2.413 -0.128 -0.069 5.427 -3.068
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -1.497 0.112 0.003 -0.143 0.119 0.207 0.119 0.207 0.426
0.000 0.195 -0.005 -0.000 0.100 0.092 -0.100 -0.092 0.000
2 0.112 -7.054 -0.022 0.557 0.429 -1.926 -0.807 1.035 0.541
-0.195 0.000 -0.037 -0.964 0.684 -0.082 -0.029 1.627 -0.937
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 30.59 [%]
--------------------------------------------------------------------------------
q-point number 9 q = ( 0.250000, 0.250000, 0.333333) [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 -10.354 -1.261 -0.046 1.288 1.623 -0.312 2.053 1.248 -0.181
0.000 -0.077 -0.562 -0.376 -0.756 -0.450 0.369 0.779 0.428
2 -1.261 -23.209 0.285 3.437 1.707 -3.834 -3.885 2.962 1.020
0.077 0.000 -0.319 -6.344 3.119 -0.010 0.032 5.519 -2.107
chi0(G,G') at the 2 th omega 0.0000 24.2036 [eV]
1 2 3 4 5 6 7 8 9
1 -2.679 -0.302 -0.009 0.409 0.431 -0.088 0.599 0.318 -0.052
0.000 -0.034 -0.141 -0.078 -0.179 -0.100 0.085 0.170 0.100
2 -0.302 -7.276 0.053 1.058 0.495 -0.991 -1.206 0.835 0.268
0.034 0.000 -0.083 -2.031 0.929 0.015 0.008 1.708 -0.556
Average fulfillment of the sum rule on Im[epsilon] for q-point 9 : 27.29 [%]
== 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
ecut 3.60000000E+01 Hartree
ecuteps 8.00000000E+00 Hartree
ecutwfn 3.60000000E+01 Hartree
etotal 0.0000000000E+00
fcart 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 312
irdwfk 1
istwfk 1 0 1 0 0 0 0 0 0
ixc -1012
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
2.50000000E-01 0.00000000E+00 3.33333333E-01
5.00000000E-01 0.00000000E+00 3.33333333E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
2.50000000E-01 2.50000000E-01 3.33333333E-01
kptrlatt 4 0 0 0 4 0 0 0 3
kptrlen 3.06398116E+01
P mkmem 1
natom 9
nband 50
ngfft 54 54 60
nkpt 9
npweps 811
npwwfn 7899
nstep 200
nsym 6
ntypat 2
occ 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
optdriver 3
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
strten 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
typat 1 1 1 2 2 2 2 2 2
wtk 0.02083 0.12500 0.06250 0.12500 0.04167 0.12500
0.12500 0.12500 0.25000
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 6.3758E-05 sec, Wall time = 6.3760E-05 sec
- Total cpu time (s,m,h): 5054.8 84.25 1.404
- Total wall clock time (s,m,h): 5055.3 84.25 1.404
-
- 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 = 64, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 78.9, wall_time = 79.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- pspini 0.820 0.0 0.820 0.0 1 -1.00 1.00 1.00
- ewald 0.595 0.0 0.595 0.0 1 -1.00 1.00 1.00
- wfd_read_wfk 0.527 0.0 0.527 0.0 1 -1.00 1.00 1.00
- timing timab 0.143 0.0 0.143 0.0 3 -1.00 1.00 1.00
- xc:pot/=fourdp 0.071 0.0 0.071 0.0 1 -1.00 1.00 1.00
- get_dtsets_pspheads 0.069 0.0 0.069 0.0 1 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.047 0.0 0.047 0.0 1 -1.00 1.00 1.00
- mkffnl 0.029 0.0 0.029 0.0 9 -1.00 1.00 1.00
- mkcore 0.028 0.0 0.028 0.0 1 -1.00 1.00 1.00
- abinit(outvars) 0.021 0.0 0.021 0.0 1 -1.00 1.00 1.00
- fourdp 0.021 0.0 0.021 0.0 5 -1.00 1.00 1.00
- abinit(after driver) 0.017 0.0 0.017 0.0 1 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.015 0.0 0.016 0.0 1 -1.00 0.93 0.93
- symrhg(no FFT) 0.012 0.0 0.012 0.0 1 -1.00 1.00 1.00
- others (145) 0.005 0.0 0.005 0.0 -1 -1.00 1.11 1.11
-<END_TIMER>
-
- subtotal 2.421 0.0 2.421 0.0 1.00 1.00
- 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 = 64, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 5054.8, wall_time = 5055.3
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- pspini 57.838 1.1 57.840 1.1 64 -1.00 1.00 1.00
- ewald 40.681 0.8 40.682 0.8 64 -1.00 1.00 1.00
- wfd_read_wfk 33.706 0.7 33.709 0.7 64 -1.00 1.00 1.00
- timing timab 8.976 0.2 8.976 0.2 192 -1.00 1.00 1.00
- xc:pot/=fourdp 5.919 0.1 5.920 0.1 64 -1.00 1.00 1.00
- get_dtsets_pspheads 5.600 0.1 5.600 0.1 64 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 2.123 0.0 2.123 0.0 64 -1.00 1.00 1.00
- fourdp 2.106 0.0 2.106 0.0 320 -1.00 1.00 1.00
- mkffnl 2.013 0.0 2.010 0.0 576 -1.00 1.00 1.00
- mkcore 1.994 0.0 1.993 0.0 64 -1.00 1.00 1.00
- symrhg(no FFT) 1.102 0.0 1.102 0.0 64 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.447 0.0 0.466 0.0 64 -1.00 0.96 0.96
- abinit(outvars) 0.425 0.0 0.425 0.0 64 -1.00 1.00 1.00
- kpgsph 0.284 0.0 0.257 0.0 3081 -1.00 1.11 1.11
- abinit(after driver) 0.021 0.0 0.020 0.0 64 -1.00 1.03 1.03
- others (144) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
- subtotal 163.233 3.2 163.229 3.2 1.00 1.00
Partitioning of abinit
- abinit 5054.769 100.0 5055.283 100.0 64 1.00 1.00
- get_dtsets_pspheads 5.600 0.1 5.600 0.1 64 1.00 1.00
- abinit(chkinp,chkvars) 2.123 0.0 2.123 0.0 64 1.00 1.00
- driver 5035.893 99.6 5036.340 99.6 64 1.00 1.00
- timing timab 8.976 0.2 8.976 0.2 192 1.00 1.00
- (other) 1.280 0.0 1.328 0.0 -1 0.96 0.96
- subtotal 5054.769 100.0 5055.283 100.0 1.00 1.00
Partitioning of driver
- driver 5035.893 99.6 5036.340 99.6 64 1.00 1.00
- screening 5035.081 99.6 5035.528 99.6 64 1.00 1.00
- subtotal 5035.893 99.6 5036.340 99.6 1.00 1.00
Partitioning of screening
- screening 5035.081 99.6 5035.528 99.6 64 1.00 1.00
- screening(init1) 76.221 1.5 76.241 1.5 64 1.00 1.00
- screening(wfs) 39.902 0.8 39.960 0.8 64 1.00 1.00
- screening(1) 1.893 0.0 1.893 0.0 64 1.00 1.00
- screening(density) 14.388 0.3 14.392 0.3 64 1.00 1.00
- screening(2) 52.132 1.0 52.133 1.0 64 1.00 1.00
- screening(cchi0q0) 716.083 14.2 716.142 14.2 64 1.00 1.00
- screening(cchi0) 3840.981 76.0 3841.245 76.0 512 1.00 1.00
- screening(q-loop,end) 286.433 5.7 286.449 5.7 576 1.00 1.00
- screening(wrt scr files) 1.028 0.0 1.047 0.0 576 0.98 0.98
- subtotal 5029.085 99.5 5029.529 99.5 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 2.106 0.0 2.106 0.0 320 1.00 1.00
- fourdp%(other) 1.807 0.0 1.807 0.0 256 1.00 1.00
- subtotal 2.106 0.0 2.106 0.0 1.00 1.00
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 0.130 0.0 0.130 0.0 64 1.00 1.00
-
- subtotal 0.000 0.0 0.000 0.0 0.00 0.00
Additional information
- timana(1) 0.004 0.0 0.004 0.0 64 1.05 1.05
- total timab 9.551 0.2 9.551 0.2 153225 1.00 1.00
- cchi0 3840.895 76.0 3841.163 76.0 512 1.00 1.00
Detailed analysis of some time consuming routines
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
(sec) (msec) (microsec)
- fourwf%(pot) 0.000 0
- fourwf%(den) 0.000 0
- fourdp 2.106 320 6.580 174960 0.038
- nonlop(apply) 0.000 0
- nonlop(forces) 0.000 0
- nonlop(forstr) 0.000 0
- projbd 0.000 0
- xc:pot/=fourdp 5.919 64 92.489 174960 0.529
- RayleighRitz@diago 0.000 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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] 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= 79.0 wall= 79.0
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5055.8 wall= 5056.3
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