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.Version 9.7.2 of ABINIT
.(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 : Sun 13 Feb 2022.
- ( at 07h15 )
- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/TestBot_MPI64/tutoparal_tmbt_1_MPI64-tmbt_2_MPI64-tmbt_3_MPI64/tmbt_1.abi
- output file -> tmbt_1_MPI64.abo
- root for input files -> tmbt_1_MPI64i
- root for output files -> tmbt_1_MPI64o
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 = 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 = 28 mffmem = 1 mkmem = 1
mpw = 7899 nfft = 174960 nkpt = 9
================================================================================
P This job should need less than 61.211 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 30.375 Mbytes ; DEN or POT disk file : 1.337 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 = -2 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 = 160 mffmem = 1 mkmem = 1
mpw = 7899 nfft = 174960 nkpt = 9
================================================================================
P This job should need less than 56.746 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 173.564 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
diemac 4.00000000E+00
ecut 3.60000000E+01 Hartree
- fftalg 312
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk 1 0 1 0 0 0 0 0 0
ixc -1012
jdtset 1 2
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
nband1 28
nband2 160
nbdbuf1 0
nbdbuf2 10
ndtset 2
ngfft 54 54 60
nkpt 9
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
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
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
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, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 64, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 9, nkpt: 9, mband: 28, 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: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
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= 54 54 60
ecut(hartree)= 36.000 => boxcut(ratio)= 2.15391
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/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/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/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)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7863.729 7863.720
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -111.66228622516 -1.117E+02 1.414E-01 1.542E+03
ETOT 2 -111.66183207530 4.541E-04 5.607E-03 1.720E+03
ETOT 3 -112.30519089652 -6.434E-01 7.926E-03 1.014E+01
ETOT 4 -112.30931680686 -4.126E-03 2.007E-03 9.768E-02
ETOT 5 -112.30934142707 -2.462E-05 1.366E-03 2.553E-03
ETOT 6 -112.30934212996 -7.029E-07 2.001E-03 6.071E-05
ETOT 7 -112.30934214462 -1.467E-08 5.155E-04 1.370E-06
ETOT 8 -112.30934214475 -1.275E-10 4.367E-04 7.069E-08
ETOT 9 -112.30934214476 -5.812E-12 1.029E-04 1.676E-09
At SCF step 9 vres2 = 1.68E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21071191E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.21071191E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.54309176E-05 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: -5.812E-12, res2: 1.676E-09, residm: 1.029E-04, diffor: null, }
etotal : -1.12309342E+02
entropy : 0.00000000E+00
fermie : 4.14876994E-03
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.21071191E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.21071191E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.54309176E-05, ]
pressure_GPa: -3.1144E+00
xred :
- [ 4.6500E-01, -1.1658E-17, 0.0000E+00, Si]
- [ -1.1658E-17, 4.6500E-01, 6.6667E-01, Si]
- [ -4.6500E-01, -4.6500E-01, 3.3333E-01, Si]
- [ 4.1500E-01, 2.7200E-01, 1.2000E-01, O]
- [ -1.4300E-01, -4.1500E-01, 4.5333E-01, O]
- [ -2.7200E-01, 1.4300E-01, 7.8667E-01, O]
- [ 1.4300E-01, -2.7200E-01, -1.2000E-01, O]
- [ 2.7200E-01, 4.1500E-01, 5.4667E-01, O]
- [ -4.1500E-01, -1.4300E-01, 2.1333E-01, O]
cartesian_forces: # hartree/bohr
- [ -6.19650785E-04, 1.07326664E-03, -2.99429136E-29, ]
- [ -6.19650785E-04, -1.07326664E-03, -0.00000000E+00, ]
- [ 1.23930157E-03, -4.81370396E-20, -0.00000000E+00, ]
- [ -3.53284304E-03, -4.84043646E-03, -4.80443399E-03, ]
- [ -2.42551942E-03, 5.47975005E-03, -4.80443399E-03, ]
- [ 5.95836246E-03, -6.39313590E-04, -4.80443399E-03, ]
- [ 5.95836246E-03, 6.39313590E-04, 4.80443399E-03, ]
- [ -3.53284304E-03, 4.84043646E-03, 4.80443399E-03, ]
- [ -2.42551942E-03, -5.47975005E-03, 4.80443399E-03, ]
force_length_stats: {min: 1.23930157E-03, max: 7.68071553E-03, mean: 5.53357754E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41963673
2 2.00000 2.41963673
3 2.00000 2.41963673
4 2.00000 6.51638828
5 2.00000 6.51638828
6 2.00000 6.51638828
7 2.00000 6.51638828
8 2.00000 6.51638828
9 2.00000 6.51638828
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.091E-07; max= 10.287E-05
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= 3.5180E-02; max dE/dt= 5.5319E-02; dE/dt below (all hartree)
1 0.011506047664 -0.005753023832 0.000000000000
2 -0.005753023832 0.011506047664 0.000000000000
3 -0.005753023832 -0.005753023832 0.000000000000
4 -0.022519250120 0.055319225020 0.049068984211
5 0.055319225020 -0.032799974899 0.049068984211
6 -0.032799974899 -0.022519250120 0.049068984211
7 -0.022519250120 -0.032799974899 -0.049068984211
8 0.055319225020 -0.022519250120 -0.049068984211
9 -0.032799974899 0.055319225020 -0.049068984211
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 -0.00061965078491 0.00107326664242 -0.00000000000000
2 -0.00061965078491 -0.00107326664242 -0.00000000000000
3 0.00123930156982 -0.00000000000000 -0.00000000000000
4 -0.00353284303792 -0.00484043645605 -0.00480443399332
5 -0.00242551941736 0.00547975004647 -0.00480443399332
6 0.00595836245528 -0.00063931359041 -0.00480443399332
7 0.00595836245528 0.00063931359041 0.00480443399332
8 -0.00353284303792 0.00484043645605 0.00480443399332
9 -0.00242551941736 -0.00547975004647 0.00480443399332
frms,max,avg= 3.6442138E-03 5.9583625E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03186372181873 0.05518958510856 -0.00000000000000
2 -0.03186372181873 -0.05518958510856 -0.00000000000000
3 0.06372744363746 -0.00000000000000 -0.00000000000000
4 -0.18166607794429 -0.24890522932097 -0.24705390840725
5 -0.12472521275350 0.28178005316693 -0.24705390840725
6 0.30639129069779 -0.03287482384596 -0.24705390840725
7 0.30639129069779 0.03287482384596 0.24705390840725
8 -0.18166607794429 0.24890522932097 0.24705390840725
9 -0.12472521275350 -0.28178005316693 0.24705390840725
frms,max,avg= 1.8739299E-01 3.0639129E-01 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 tmbt_1_MPI64o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.00415 Average Vxc (hartree)= -0.35831
Eigenvalues (hartree) for nkpt= 9 k points:
kpt# 1, nband= 28, wtk= 0.02083, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.69833 -0.64022 -0.64022 -0.61519 -0.61364 -0.61364 -0.30039 -0.30039
-0.19810 -0.19566 -0.18981 -0.18981 -0.10489 -0.10489 -0.09433 -0.08764
-0.05198 -0.05198 -0.04846 -0.03187 -0.03187 -0.02032 -0.00576 -0.00576
0.21846 0.33850 0.33851 0.35320
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 : 7.34749561057064E+01
hartree : 3.83077668493449E+01
xc : -2.99611545342691E+01
Ewald energy : -6.95068319280861E+01
psp_core : 3.63035963484735E+00
local_psp : -1.12925325561076E+02
non_local_psp : -1.53291127112234E+01
total_energy : -1.12309342144756E+02
total_energy_eV : -3.05609262016503E+03
band_energy : -1.16915608736975E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21071191E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.21071191E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.54309176E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.1144E+00 GPa]
- sigma(1 1)= 3.56203682E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.56203682E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.21925384E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 64, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 9, nkpt: 9, mband: 160, 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: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
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= 54 54 60
ecut(hartree)= 36.000 => boxcut(ratio)= 2.15391
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tmbt_1_MPI64o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.53E-13 1.88E-13 1.52E-13 9.44E-14 1.37E-13 1.14E-13 1.86E-13 2.88E-13
2.82E-13 5.96E-13 3.34E-13 3.77E-13 4.25E-13 4.86E-13 1.58E-13 7.14E-14
6.37E-13 8.56E-13 3.81E-13 1.62E-13 1.46E-13 4.32E-13 7.02E-13 1.70E-13
5.52E-13 3.70E-13 6.49E-13 2.85E-13 8.08E-13 1.26E-13 2.30E-13 3.13E-13
1.93E-13 1.66E-13 2.21E-13 3.20E-13 1.73E-13 1.78E-13 4.95E-13 7.91E-13
4.10E-13 4.03E-13 9.08E-14 1.33E-13 1.04E-13 1.53E-13 1.59E-13 1.36E-13
1.28E-13 1.11E-13 5.38E-13 5.60E-13 9.71E-14 1.08E-13 9.12E-14 3.86E-14
1.04E-13 7.53E-14 1.00E-13 2.46E-13 2.29E-13 3.51E-13 4.11E-14 2.17E-13
2.61E-13 4.00E-13 7.19E-13 2.03E-13 3.87E-13 2.29E-13 4.15E-13 1.62E-13
1.92E-13 9.65E-14 3.77E-13 3.53E-13 4.88E-13 4.28E-13 3.89E-13 2.90E-13
5.98E-13 2.93E-13 3.33E-13 6.76E-14 8.90E-14 4.90E-13 4.57E-13 6.29E-13
5.67E-13 8.48E-14 7.79E-13 3.44E-13 1.53E-13 9.49E-14 2.93E-13 7.65E-13
5.29E-13 6.91E-14 1.39E-13 6.10E-13 3.81E-13 1.80E-13 2.75E-13 9.22E-13
8.83E-13 6.70E-13 9.29E-13 2.86E-13 3.24E-13 2.15E-13 2.79E-13 4.82E-13
2.49E-13 2.45E-13 7.71E-13 2.41E-13 2.53E-13 3.98E-13 7.60E-13 6.17E-13
7.76E-13 6.57E-13 5.94E-13 1.55E-13 5.46E-13 8.86E-13 3.16E-13 6.56E-13
6.24E-13 5.47E-13 4.97E-13 5.57E-13 2.97E-13 7.65E-13 2.87E-13 7.45E-13
5.74E-13 6.69E-13 3.52E-13 7.47E-13 5.89E-13 4.49E-13 9.72E-13 6.29E-13
7.94E-13 4.55E-13 5.22E-13 6.21E-13 7.04E-13 6.54E-13 1.39E-12 1.46E-08
9.15E-09 5.71E-10 1.29E-08 4.11E-06 1.73E-07 5.41E-05 1.94E-05 1.15E-04
-6.9833E-01 -6.4022E-01 -6.4022E-01 -6.1519E-01 -6.1364E-01 -6.1364E-01
-3.0039E-01 -3.0039E-01 -1.9810E-01 -1.9566E-01 -1.8981E-01 -1.8981E-01
-1.0489E-01 -1.0489E-01 -9.4328E-02 -8.7639E-02 -5.1975E-02 -5.1975E-02
-4.8464E-02 -3.1869E-02 -3.1869E-02 -2.0320E-02 -5.7588E-03 -5.7588E-03
2.1846E-01 3.3850E-01 3.3850E-01 3.5320E-01 3.5320E-01 3.9116E-01
4.2777E-01 4.4310E-01 4.5931E-01 4.5931E-01 4.8811E-01 4.8811E-01
5.1453E-01 5.4235E-01 5.4235E-01 5.4371E-01 5.4944E-01 5.4944E-01
6.0004E-01 6.0004E-01 6.4852E-01 6.8017E-01 6.8017E-01 7.2876E-01
7.2876E-01 7.5843E-01 7.6839E-01 7.6839E-01 8.1117E-01 8.6598E-01
8.6598E-01 8.6880E-01 9.0916E-01 9.0930E-01 9.0930E-01 9.3744E-01
9.7089E-01 9.7089E-01 9.9140E-01 9.9434E-01 9.9434E-01 1.0049E+00
1.0309E+00 1.0309E+00 1.0529E+00 1.0983E+00 1.1041E+00 1.1041E+00
1.1408E+00 1.1408E+00 1.1622E+00 1.1622E+00 1.1925E+00 1.1953E+00
1.1954E+00 1.1954E+00 1.1960E+00 1.2340E+00 1.2340E+00 1.2536E+00
1.2737E+00 1.3168E+00 1.3168E+00 1.3821E+00 1.3821E+00 1.3944E+00
1.3971E+00 1.3971E+00 1.4029E+00 1.4214E+00 1.4214E+00 1.4480E+00
1.4581E+00 1.4581E+00 1.4862E+00 1.4961E+00 1.4961E+00 1.4964E+00
1.5501E+00 1.6078E+00 1.6078E+00 1.6218E+00 1.6218E+00 1.6414E+00
1.6414E+00 1.6431E+00 1.6865E+00 1.6871E+00 1.6871E+00 1.7244E+00
1.7500E+00 1.7639E+00 1.7639E+00 1.7648E+00 1.7776E+00 1.7776E+00
1.8189E+00 1.8189E+00 1.8367E+00 1.8367E+00 1.8481E+00 1.8719E+00
1.8907E+00 1.8957E+00 1.8957E+00 1.9173E+00 1.9173E+00 1.9411E+00
1.9557E+00 1.9567E+00 1.9567E+00 1.9724E+00 1.9795E+00 1.9795E+00
1.9939E+00 2.0057E+00 2.0057E+00 2.0322E+00 2.0547E+00 2.0547E+00
2.0723E+00 2.0760E+00 2.0760E+00 2.0840E+00 2.0927E+00 2.0980E+00
2.0980E+00 2.1662E+00 2.1675E+00 2.1686E+00 2.1686E+00 2.2119E+00
2.2143E+00 2.2145E+00 2.2377E+00 2.2390E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
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: 0.000E+00, res2: 0.000E+00, residm: 9.981E-13, diffor: 0.000E+00, }
etotal : -1.12309342E+02
entropy : 0.00000000E+00
fermie : 4.14876994E-03
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.6500E-01, -1.1658E-17, 0.0000E+00, Si]
- [ -1.1658E-17, 4.6500E-01, 6.6667E-01, Si]
- [ -4.6500E-01, -4.6500E-01, 3.3333E-01, Si]
- [ 4.1500E-01, 2.7200E-01, 1.2000E-01, O]
- [ -1.4300E-01, -4.1500E-01, 4.5333E-01, O]
- [ -2.7200E-01, 1.4300E-01, 7.8667E-01, O]
- [ 1.4300E-01, -2.7200E-01, -1.2000E-01, O]
- [ 2.7200E-01, 4.1500E-01, 5.4667E-01, O]
- [ -4.1500E-01, -1.4300E-01, 2.1333E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41963673
2 2.00000 2.41963673
3 2.00000 2.41963673
4 2.00000 6.51638828
5 2.00000 6.51638828
6 2.00000 6.51638828
7 2.00000 6.51638828
8 2.00000 6.51638828
9 2.00000 6.51638828
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.330E-14; max= 99.813E-14
reduced coordinates (array xred) for 9 atoms
0.465000000000 -0.000000000000 0.000000000000
-0.000000000000 0.465000000000 0.666666666667
-0.465000000000 -0.465000000000 0.333333333333
0.415000000000 0.272000000000 0.120000000000
-0.143000000000 -0.415000000000 0.453333333333
-0.272000000000 0.143000000000 0.786666666667
0.143000000000 -0.272000000000 -0.120000000000
0.272000000000 0.415000000000 0.546666666667
-0.415000000000 -0.143000000000 0.213333333333
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
length scales= 9.284300079912 9.284300079912 10.213270549578 bohr
= 4.913040000000 4.913040000000 5.404630000000 angstroms
prteigrs : about to open file tmbt_1_MPI64o_DS2_EIG
Eigenvalues (hartree) for nkpt= 9 k points:
kpt# 1, nband=160, wtk= 0.02083, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.69833 -0.64022 -0.64022 -0.61519 -0.61364 -0.61364 -0.30039 -0.30039
-0.19810 -0.19566 -0.18981 -0.18981 -0.10489 -0.10489 -0.09433 -0.08764
-0.05198 -0.05198 -0.04846 -0.03187 -0.03187 -0.02032 -0.00576 -0.00576
0.21846 0.33850 0.33850 0.35320 0.35320 0.39116 0.42777 0.44310
0.45931 0.45931 0.48811 0.48811 0.51453 0.54235 0.54235 0.54371
0.54944 0.54944 0.60004 0.60004 0.64852 0.68017 0.68017 0.72876
0.72876 0.75843 0.76839 0.76839 0.81117 0.86598 0.86598 0.86880
0.90916 0.90930 0.90930 0.93744 0.97089 0.97089 0.99140 0.99434
0.99434 1.00492 1.03091 1.03091 1.05295 1.09831 1.10405 1.10405
1.14075 1.14075 1.16222 1.16222 1.19247 1.19526 1.19537 1.19537
1.19601 1.23395 1.23395 1.25357 1.27368 1.31683 1.31683 1.38212
1.38212 1.39436 1.39706 1.39706 1.40295 1.42141 1.42141 1.44801
1.45809 1.45809 1.48624 1.49608 1.49608 1.49638 1.55005 1.60783
1.60783 1.62183 1.62183 1.64140 1.64140 1.64310 1.68646 1.68713
1.68713 1.72445 1.75004 1.76385 1.76385 1.76483 1.77765 1.77765
1.81886 1.81886 1.83672 1.83672 1.84813 1.87191 1.89073 1.89572
1.89572 1.91734 1.91734 1.94113 1.95570 1.95666 1.95666 1.97241
1.97952 1.97952 1.99388 2.00565 2.00565 2.03222 2.05471 2.05471
2.07230 2.07600 2.07600 2.08404 2.09271 2.09796 2.09796 2.16618
2.16746 2.16860 2.16860 2.21191 2.21434 2.21453 2.23770 2.23897
prteigrs : prtvol=0 or 1, do not print more k-points.
== 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
diemac 4.00000000E+00
ecut 3.60000000E+01 Hartree
etotal1 -1.1230934214E+02
fcart1 -6.1965078491E-04 1.0732666424E-03 -2.9942913595E-29
-6.1965078491E-04 -1.0732666424E-03 -0.0000000000E+00
1.2393015698E-03 -4.8137039650E-20 -0.0000000000E+00
-3.5328430379E-03 -4.8404364561E-03 -4.8044339933E-03
-2.4255194174E-03 5.4797500465E-03 -4.8044339933E-03
5.9583624553E-03 -6.3931359041E-04 -4.8044339933E-03
5.9583624553E-03 6.3931359041E-04 4.8044339933E-03
-3.5328430379E-03 4.8404364561E-03 4.8044339933E-03
-2.4255194174E-03 -5.4797500465E-03 4.8044339933E-03
- fftalg 312
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk 1 0 1 0 0 0 0 0 0
ixc -1012
jdtset 1 2
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
nband1 28
nband2 160
nbdbuf1 0
nbdbuf2 10
ndtset 2
ngfft 54 54 60
nkpt 9
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
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 1.2107119114E-04 1.2107119119E-04 7.5430917572E-05
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
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
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 = 7.7864E-07 sec, Wall time = 7.7862E-07 sec
- Total cpu time (s,m,h): 7312.2 121.87 2.031
- Total wall clock time (s,m,h): 7313.1 121.88 2.031
-
- 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 = 114.1, wall_time = 114.3
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- projbd 45.662 0.6 45.691 0.6 9714 -1.00 1.00 1.00
- fourwf%(pot) 24.007 0.3 24.014 0.3 6925 -1.00 1.00 1.00
- nonlop(apply) 15.902 0.2 15.909 0.2 6925 -1.00 1.00 1.00
- vtowfk(ssdiag) 6.485 0.1 6.485 0.1 -1 -1.00 1.00 1.00
- vtorho(MPI) 6.299 0.1 6.298 0.1 10 -1.00 1.00 1.00
- ewald 1.128 0.0 1.128 0.0 2 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.789 0.0 0.789 0.0 -1 -1.00 1.00 1.00
- pspini 0.762 0.0 0.762 0.0 2 -1.00 1.00 1.00
- xc:pot/=fourdp 0.670 0.0 0.670 0.0 11 -1.00 1.00 1.00
- fourwf%(den) 0.397 0.0 0.397 0.0 216 -1.00 1.00 1.00
- stress 0.374 0.0 0.374 0.0 1 -1.00 1.00 1.00
- fourdp 0.355 0.0 0.355 0.0 49 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.305 0.0 0.305 0.0 1 -1.00 1.00 1.00
- getghc-other 0.253 0.0 0.232 0.0 -1 -1.00 1.09 1.09
- symrhg(no FFT) 0.146 0.0 0.146 0.0 9 -1.00 1.00 1.00
- nonlop(forstr) 0.142 0.0 0.142 0.0 24 -1.00 1.00 1.00
- mkcore 0.129 0.0 0.129 0.0 4 -1.00 1.00 1.00
- invars2 0.108 0.0 0.108 0.0 2 -1.00 1.00 1.00
- timing timab 0.101 0.0 0.101 0.0 13 -1.00 1.00 1.00
- forces 0.064 0.0 0.064 0.0 1 -1.00 1.00 1.00
- abinit(2) 0.028 0.0 0.028 0.0 1 -1.00 1.00 1.00
- setsym 0.024 0.0 0.024 0.0 2 -1.00 1.00 1.00
- mkffnl 0.016 0.0 0.016 0.0 11 -1.00 1.00 1.00
- vtowfk(contrib) 0.011 0.0 0.011 0.0 10 -1.00 1.00 1.00
- others (115) 0.002 0.0 0.002 0.0 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 104.158 1.4 104.180 1.4 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 = 7312.2, wall_time = 7313.1
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- vtorho(MPI) 5996.389 82.0 5995.985 82.0 640 -1.00 1.00 1.00
- projbd 390.120 5.3 390.378 5.3 88224 -1.00 1.00 1.00
- fourwf%(pot) 223.060 3.1 223.128 3.1 64804 -1.00 1.00 1.00
- nonlop(apply) 146.096 2.0 146.167 2.0 64804 -1.00 1.00 1.00
- ewald 73.419 1.0 73.416 1.0 128 -1.00 1.00 1.00
- vtowfk(ssdiag) 64.889 0.9 64.885 0.9 -64 -1.00 1.00 1.00
- pspini 49.705 0.7 49.702 0.7 128 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 49.607 0.7 49.605 0.7 -64 -1.00 1.00 1.00
- xc:pot/=fourdp 45.728 0.6 45.729 0.6 704 -1.00 1.00 1.00
- stress 23.836 0.3 23.834 0.3 64 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 19.436 0.3 19.434 0.3 64 -1.00 1.00 1.00
- fourdp 17.075 0.2 17.085 0.2 3136 -1.00 1.00 1.00
- mkcore 8.317 0.1 8.316 0.1 256 -1.00 1.00 1.00
- symrhg(no FFT) 7.834 0.1 7.837 0.1 576 -1.00 1.00 1.00
- invars2 7.345 0.1 7.345 0.1 128 -1.00 1.00 1.00
- timing timab 7.083 0.1 7.083 0.1 841 -1.00 1.00 1.00
- scfcv-scprqt 6.145 0.1 6.145 0.1 576 -1.00 1.00 1.00
- forces 4.107 0.1 4.107 0.1 64 -1.00 1.00 1.00
- fourwf%(den) 3.561 0.0 3.561 0.0 1944 -1.00 1.00 1.00
- getghc-other 2.189 0.0 1.991 0.0 -64 -1.00 1.10 1.10
- abinit(2) 1.548 0.0 1.548 0.0 64 -1.00 1.00 1.00
- setsym 1.548 0.0 1.547 0.0 128 -1.00 1.00 1.00
- nonlop(forstr) 1.268 0.0 1.268 0.0 216 -1.00 1.00 1.00
- mkffnl 0.161 0.0 0.161 0.0 99 -1.00 1.00 1.00
- vtowfk(contrib) 0.097 0.0 0.096 0.0 90 -1.00 1.00 1.00
- kpgsph 0.052 0.0 0.052 0.0 1170 -1.00 1.00 1.00
- others (113) 0.002 0.0 0.002 0.0 -1 -1.00 1.07 1.07
-<END_TIMER>
- subtotal 7150.618 97.8 7150.409 97.8 1.00 1.00
Partitioning of abinit
- abinit 7312.174 100.0 7313.098 100.0 64 1.00 1.00
- abinit(1) 1.445 0.0 1.496 0.0 64 0.97 0.97
- abinit(2) 1.548 0.0 1.548 0.0 64 1.00 1.00
- indefo+macroin+invars2m 7.361 0.1 7.361 0.1 64 1.00 1.00
- abinit(4) 10.820 0.1 10.867 0.1 64 1.00 1.00
- abinit(5) 3.950 0.1 3.965 0.1 64 1.00 1.00
- driver 7290.085 99.7 7290.945 99.7 64 1.00 1.00
- timing timab 7.083 0.1 7.083 0.1 841 1.00 1.00
- subtotal 7312.174 100.0 7313.098 100.0 1.00 1.00
Partitioning of driver
- driver 7290.085 99.7 7290.945 99.7 64 1.00 1.00
- (other) 7289.334 99.7 7290.194 99.7 -1 1.00 1.00
- subtotal 7290.085 99.7 7290.945 99.7 1.00 1.00
Partitioning of gstateimg+gstate
- gstateimg 7289.333 99.7 7290.192 99.7 128 1.00 1.00
- gstate(1) 51.952 0.7 51.972 0.7 256 1.00 1.00
- gstate(pspini) 49.706 0.7 49.703 0.7 128 1.00 1.00
- gstate(init rhor rhog) 3.842 0.1 3.842 0.1 128 1.00 1.00
- gstate(...scfcv) 7139.286 97.6 7138.871 97.6 128 1.00 1.00
- gstate(prtwf) 43.600 0.6 44.852 0.6 128 0.97 0.97
- subtotal 7289.329 99.7 7290.189 99.7 1.00 1.00
Partitioning of scfcv_core
- scfcv_core 7139.269 97.6 7138.848 97.6 128 1.00 1.00
- scfcv_core(iniloop, setv 89.977 1.2 89.973 1.2 640 1.00 1.00
- scfcv_core(vtorho(f)) 6933.112 94.8 6932.653 94.8 640 1.00 1.00
- scfcv-scprqt 6.145 0.1 6.145 0.1 576 1.00 1.00
- scfcv_core(rhotov) 48.417 0.7 48.415 0.7 576 1.00 1.00
- scfcv_core(mix pot) 22.602 0.3 22.632 0.3 512 1.00 1.00
- scfcv_core(afterscfloop) 37.351 0.5 37.349 0.5 128 1.00 1.00
- subtotal 7139.269 97.6 7138.848 97.6 1.00 1.00
Partitioning of rhotov
- rhotov 48.412 0.7 48.410 0.7 576 1.00 1.00
- rhotov(rhotoxc) 38.025 0.5 38.024 0.5 576 1.00 1.00
- rhotov(other) 2.143 0.0 2.145 0.0 576 1.00 1.00
- (other) 7.815 0.1 7.811 0.1 -1 1.00 1.00
- subtotal 48.412 0.7 48.410 0.7 1.00 1.00
Partitioning of vtorho
- vtorho 6933.101 94.8 6932.642 94.8 640 1.00 1.00
- vtowfk 916.814 12.5 916.761 12.5 90 1.00 1.00
- vtorho(MPI) 5996.389 82.0 5995.985 82.0 640 1.00 1.00
- vtorho(mkrho 2) 16.949 0.2 16.952 0.2 1216 1.00 1.00
- subtotal 6933.101 94.8 6932.642 94.8 1.00 1.00
Partitioning of vtowfk
- vtowfk 916.814 12.5 916.761 12.5 90 1.00 1.00
- cgwf 848.267 11.6 848.217 11.6 211 1.00 1.00
- vtowfk(subdiago) 8.516 0.1 8.516 0.1 211 1.00 1.00
- vtowfk(pw_orthon) 55.684 0.8 55.681 0.8 211 1.00 1.00
- fourwf%vtowfk 3.561 0.0 3.561 0.0 1944 1.00 1.00
- subtotal 916.814 12.5 916.761 12.5 1.00 1.00
Partitioning of cgwf
- cgwf 848.267 11.6 848.217 11.6 211 1.00 1.00
- getghc%cgwf 371.346 5.1 371.286 5.1 64804 1.00 1.00
- cgwf-O(npw) 86.801 1.2 86.553 1.2 -64 1.00 1.00
- projbd%cgwf 390.120 5.3 390.378 5.3 88224 1.00 1.00
- subtotal 848.267 11.6 848.217 11.6 1.00 1.00
Partitioning of getghc
- getghc 371.346 5.1 371.286 5.1 64804 1.00 1.00
- fourwf%getghc 223.060 3.1 223.128 3.1 64804 1.00 1.00
- nonlop%getghc 146.096 2.0 146.167 2.0 64804 1.00 1.00
- getghc-other 2.189 0.0 1.991 0.0 -64 1.10 1.10
- subtotal 371.346 5.1 371.286 5.1 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 226.622 3.1 226.690 3.1 66748 1.00 1.00
- fourwf%getghc 223.060 3.1 223.128 3.1 64804 1.00 1.00
- fourwf%vtowfk 3.561 0.0 3.561 0.0 1944 1.00 1.00
- subtotal 226.622 3.1 226.690 3.1 1.00 1.00
Partitioning of inwffil
- inwffil 49.614 0.7 49.612 0.7 128 1.00 1.00
- inwffil(call newkpt) 49.613 0.7 49.611 0.7 128 1.00 1.00
- subtotal 49.614 0.7 49.612 0.7 1.00 1.00
Partitioning of newkpt
- newkpt 49.613 0.7 49.611 0.7 128 1.00 1.00
- newkpt(call wfconv) 5.453 0.1 5.453 0.1 18 1.00 1.00
- newkpt(after loop ) 44.153 0.6 44.151 0.6 128 1.00 1.00
- subtotal 49.607 0.7 49.605 0.7 1.00 1.00
Partitioning of newvtr
- newvtr 22.589 0.3 22.588 0.3 512 1.00 1.00
- newvtr(call prcref_PMA) 7.018 0.1 7.020 0.1 512 1.00 1.00
- newvtr(aft. prcref_PMA) 12.778 0.2 12.781 0.2 512 1.00 1.00
- subtotal 22.589 0.3 22.588 0.3 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 17.075 0.2 17.085 0.2 3136 1.00 1.00
- fourdp%(other) 17.075 0.2 17.085 0.2 3136 1.00 1.00
- subtotal 17.075 0.2 17.085 0.2 1.00 1.00
Partitioning of afterscfloop
- afterscfloop 37.349 0.5 37.347 0.5 128 1.00 1.00
- afterscfloop(forstr) 37.345 0.5 37.343 0.5 128 1.00 1.00
- subtotal 37.349 0.5 37.347 0.5 1.00 1.00
Partitioning of forstr
- forstr 37.344 0.5 37.342 0.5 64 1.00 1.00
- forstr(forstrnps) 9.401 0.1 9.400 0.1 64 1.00 1.00
- forstr(forces) 4.107 0.1 4.107 0.1 64 1.00 1.00
- forstr(stress) 23.836 0.3 23.834 0.3 64 1.00 1.00
- subtotal 37.344 0.5 37.342 0.5 1.00 1.00
Partitioning of forstrnps
- forstrnps 9.401 0.1 9.400 0.1 64 1.00 1.00
- forstrnps:synchr 8.089 0.1 8.089 0.1 128 1.00 1.00
- subtotal 9.401 0.1 9.400 0.1 1.00 1.00
Partitioning of outscfcv
- outscfcv 0.364 0.0 0.382 0.0 128 0.95 0.95
- subtotal 0.363 0.0 0.381 0.0 0.95 0.95
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 6040.784 82.6 6040.150 82.6 1647272 1.00 1.00
-
- forstrnps:synchr 8.089 0.1 8.089 0.1 128 1.00 1.00
- subtotal 8.089 0.1 8.089 0.1 1.00 1.00
Additional information
- timana(1) 0.003 0.0 0.003 0.0 64 1.00 1.00
- total timab 8.876 0.1 8.875 0.1 10857850 1.00 1.00
- fourwf 226.622 3.1 226.690 3.1 66748 1.00 1.00
- mklocl(2) 1.074 0.0 1.074 0.0 64 1.00 1.00
- nonlop(forstr) 1.268 0.0 1.268 0.0 216 1.00 1.00
- nonlop(total) 147.364 2.0 147.435 2.0 65020 1.00 1.00
- read_rho 1.329 0.0 1.329 0.0 64 1.00 1.00
timana : in multi dataset mode, the more detailed analysis is not done.
================================================================================
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= 114.2 wall= 114.3
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7314.9 wall= 7315.8
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