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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h29 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t03_MPI4/t03.abi
- output file -> t03_MPI4.abo
- root for input files -> t03_MPI4i
- root for output files -> t03_MPI4o
Symmetries : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 45 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 1
mpw = 288 nfft = 6480 nkpt = 4
For the susceptibility and dielectric matrices, or tddft :
mgfft = 30 nbnd_in_blk= 6 nfft = 1920 npw = 133
================================================================================
P This job should need less than 4.065 Mbytes of memory.
P Max. in main chain + fourwf.f
P 6 blocks of mpw integer numbers, for 0.007 Mbytes.
P 63 blocks of mpw real(dp) numbers, for 0.138 Mbytes.
P 2 blocks of nfft integer numbers, for 0.049 Mbytes.
P 39 blocks of nfft real(dp) numbers, for 1.928 Mbytes.
P Additional integer numbers, for 0.017 Mbytes.
P Additional real(dp) numbers, for 0.953 Mbytes.
P With residue estimated to be 0.973 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 4.065 Mbytes.
P Main chain + nonlop.f + opernl.f 3.923 Mbytes.
P XC chain 3.767 Mbytes.
P mkrho chain 3.600 Mbytes.
P fourdp chain 3.538 Mbytes.
- parallel k-point chain 3.404 Mbytes.
P newvtr chain 3.503 Mbytes.
P suscep chain 3.833 Mbytes.
P dielmt chain 3.720 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.354 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.0400000000E+00 6.0400000000E+00 2.4160000000E+01 Bohr
amu 9.59400000E+01
densty 1.20000000E+00
ecut 3.50000000E+00 Hartree
enunit 2
- fftalg 512
intxc 1
iprcel 45
kpt 1.00000000E+00 1.00000000E+00 2.00000000E+00
3.00000000E+00 3.00000000E+00 2.00000000E+00
1.00000000E+00 3.00000000E+00 2.00000000E+00
3.00000000E+00 1.00000000E+00 2.00000000E+00
kptnrm 8.00000000E+00
kptopt 0
P mkmem 1
natom 5
nband 20
ngfft 12 12 45
nkpt 4
nstep 4
nsym 8
ntypat 1
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 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 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
2.000000 2.000000 2.000000 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
2.000000 2.000000 2.000000 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
occopt 4
optforces 1
prtvol 10
spgroup 99
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 0 0 0 -1 0 0 0 1 0 1 0 -1 0 0 0 0 1
-1 0 0 0 1 0 0 0 1 0 -1 0 1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
timopt 2
toldff 5.00000000E-05
tsmear 4.00000000E-02 Hartree
typat 1 1 1 1 1
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 1.2784921360E-02
1.5981151699E+00 1.5981151699E+00 1.5981151699E+00
0.0000000000E+00 0.0000000000E+00 3.1962303399E+00
1.5981151699E+00 1.5981151699E+00 -1.5981151699E+00
0.0000000000E+00 0.0000000000E+00 -3.1962303399E+00
xcart 0.0000000000E+00 0.0000000000E+00 2.4160000000E-02
3.0200000000E+00 3.0200000000E+00 3.0200000000E+00
0.0000000000E+00 0.0000000000E+00 6.0400000000E+00
3.0200000000E+00 3.0200000000E+00 -3.0200000000E+00
0.0000000000E+00 0.0000000000E+00 -6.0400000000E+00
xred 0.0000000000E+00 0.0000000000E+00 1.0000000000E-03
5.0000000000E-01 5.0000000000E-01 1.2500000000E-01
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 -1.2500000000E-01
0.0000000000E+00 0.0000000000E+00 -2.5000000000E-01
znucl 42.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 5, nkpt: 4, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 288, }
cutoff_energies: {ecut: 3.5, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0400000 0.0000000 0.0000000 G(1)= 0.1655629 0.0000000 0.0000000
R(2)= 0.0000000 6.0400000 0.0000000 G(2)= 0.0000000 0.1655629 0.0000000
R(3)= 0.0000000 0.0000000 24.1600000 G(3)= 0.0000000 0.0000000 0.0413907
Unit cell volume ucvol= 8.8139546E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 45
ecut(hartree)= 3.500 => boxcut(ratio)= 2.16250
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/42mo.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/42mo.pspnc
- Troullier-Martins psp for element Mo Thu Oct 27 17:40:28 EDT 1994
- 42.00000 6.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.276 7.035 0 2.8930462 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.499 2.758 1 3.1973167 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 11.774 15.725 1 2.1974630 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.63204696240783 0.28531456933550 4.53995799271176 rchrg,fchrg,qchrg
pspatm : epsatm= 89.23647829
--- l ekb(1:nproj) -->
1 0.432305
2 -4.457359
pspatm: atomic psp has been read and splines computed
1.33854717E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 20 bands with npw= 288 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 271 for ikpt= 2 by node 1
P newkpt: treating 20 bands with npw= 274 for ikpt= 3 by node 2
P newkpt: treating 20 bands with npw= 274 for ikpt= 4 by node 3
_setup2: Arith. and geom. avg. npw (full set) are 276.750 276.672
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 4, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -42.488600810328 -4.249E+01 6.845E-03 4.406E+02 1.112E-01 1.112E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 0.00E+00 2.14E-04
1 0.00000000000E+00 0.00000000000E+00 -7.60313755191E-03
2 0.00000000000E+00 0.00000000000E+00 4.17746781469E-02
3 0.00000000000E+00 0.00000000000E+00 1.10025280056E-01
4 0.00000000000E+00 0.00000000000E+00 -3.29842278045E-02
5 0.00000000000E+00 0.00000000000E+00 -1.11212592847E-01
prteigrs : about to open file t03_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = -0.04817 Average Vxc (hartree)= -0.38263
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-0.57503 -0.50135 -0.40491 -0.32012 -0.30962 -0.30298 -0.26508 -0.18854
-0.14452 -0.13786 -0.11525 -0.11263 -0.08180 -0.06175 -0.05455 -0.02858
-0.01789 -0.00849 0.00560 0.02131
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00003
2.00854 2.01621 2.08327 2.09474 2.03199 1.43077 1.11923 0.20608
0.05663 0.00895 0.00100 0.00523
kpt# 2, nband= 20, wtk= 0.25000, kpt= 0.3750 0.3750 0.2500 (reduced coord)
-0.42956 -0.36678 -0.35285 -0.29949 -0.29244 -0.28430 -0.27912 -0.25293
-0.23996 -0.22374 -0.19447 -0.19091 -0.18506 -0.08745 -0.06133 -0.02719
-0.01023 0.02345 0.06584 0.08227
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00001 2.00002 2.00004 2.10257 1.41325 0.17926
0.01382 0.00526 0.00030 0.00004
kpt# 3, nband= 20, wtk= 0.25000, kpt= 0.1250 0.3750 0.2500 (reduced coord)
-0.49378 -0.43279 -0.37345 -0.35461 -0.32975 -0.25423 -0.25021 -0.23935
-0.18205 -0.17622 -0.16747 -0.14942 -0.10360 -0.09191 -0.05978 -0.05041
-0.01373 -0.01019 0.03858 0.05146
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00007 2.00017 2.00057 2.00511 2.13072 2.13151 1.34768 0.93710
0.02844 0.01369 0.00318 0.00125
kpt# 4, nband= 20, wtk= 0.25000, kpt= 0.3750 0.1250 0.2500 (reduced coord)
-0.49379 -0.43291 -0.37349 -0.35476 -0.32980 -0.25399 -0.25010 -0.23947
-0.18203 -0.17628 -0.16659 -0.14941 -0.10350 -0.09312 -0.05991 -0.05046
-0.01411 -0.01218 0.02546 0.05525
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00007 2.00017 2.00064 2.00511 2.13105 2.13592 1.35328 0.93938
0.03052 0.02110 0.00517 0.00089
Fermi (or HOMO) energy (eV) = -1.31077 Average Vxc (eV)= -10.41180
Eigenvalues ( eV ) for nkpt= 4 k points:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-15.64728 -13.64256 -11.01803 -8.71091 -8.42510 -8.24449 -7.21322 -5.13044
-3.93264 -3.75128 -3.13608 -3.06477 -2.22599 -1.68044 -1.48444 -0.77766
-0.48670 -0.23092 0.15232 0.57998
kpt# 2, nband= 20, wtk= 0.25000, kpt= 0.3750 0.3750 0.2500 (reduced coord)
-11.68895 -9.98073 -9.60141 -8.14959 -7.95781 -7.73629 -7.59538 -6.88253
-6.52972 -6.08833 -5.29193 -5.19491 -5.03576 -2.37961 -1.66898 -0.73998
-0.27835 0.63799 1.79168 2.23866
kpt# 3, nband= 20, wtk= 0.25000, kpt= 0.1250 0.3750 0.2500 (reduced coord)
-13.43631 -11.77678 -10.16215 -9.64951 -8.97305 -6.91790 -6.80869 -6.51298
-4.95377 -4.79530 -4.55720 -4.06579 -2.81918 -2.50101 -1.62675 -1.37168
-0.37355 -0.27725 1.04992 1.40021
kpt# 4, nband= 20, wtk= 0.25000, kpt= 0.3750 0.1250 0.2500 (reduced coord)
-13.43669 -11.78017 -10.16320 -9.65354 -8.97439 -6.91143 -6.80547 -6.51623
-4.95320 -4.79686 -4.53314 -4.06579 -2.81626 -2.53400 -1.63033 -1.37311
-0.38408 -0.33151 0.69283 1.50349
Five largest eigenvalues of the hermitian RPA dielectric matrix:
2.9584E+01 1.0745E+01 4.9501E+00 4.3873E+00 3.1514E+00
ETOT 2 -42.750411577972 -2.618E-01 4.844E-04 1.743E+01 7.728E-02 1.873E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 0.00E+00 -1.90E-05
1 0.00000000000E+00 0.00000000000E+00 -1.22817677177E-02
2 0.00000000000E+00 0.00000000000E+00 2.18301294691E-02
3 0.00000000000E+00 0.00000000000E+00 1.87301758055E-01
4 0.00000000000E+00 0.00000000000E+00 -1.36503794468E-02
5 0.00000000000E+00 0.00000000000E+00 -1.83199740359E-01
prteigrs : about to open file t03_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = -0.06811 Average Vxc (hartree)= -0.38330
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-0.55187 -0.48803 -0.39765 -0.30992 -0.30147 -0.29363 -0.25646 -0.18643
-0.14646 -0.13989 -0.11075 -0.10992 -0.09575 -0.06738 -0.06570 -0.04961
-0.03034 -0.02082 0.00116 0.01007
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00065
2.04108 2.06380 2.12634 2.12161 1.90916 0.81046 0.74136 0.22914
0.01439 0.00020 0.00522 0.00467
kpt# 2, nband= 20, wtk= 0.25000, kpt= 0.3750 0.3750 0.2500 (reduced coord)
-0.40767 -0.35235 -0.33392 -0.28195 -0.27266 -0.27201 -0.26061 -0.23264
-0.22888 -0.21795 -0.19733 -0.19011 -0.17329 -0.11327 -0.08875 -0.06228
-0.04506 -0.00447 0.01687 0.06135
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00001 2.00014 2.00040 2.00330 2.13654 1.70088 0.60747
0.14370 0.00440 0.00351 0.00004
kpt# 3, nband= 20, wtk= 0.25000, kpt= 0.1250 0.3750 0.2500 (reduced coord)
-0.47080 -0.41884 -0.35322 -0.34556 -0.32022 -0.24352 -0.24226 -0.22847
-0.17873 -0.16402 -0.15682 -0.14630 -0.10858 -0.10197 -0.08204 -0.06951
-0.03907 -0.03324 0.00186 0.02376
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00174 2.00892 2.01769 2.04158 2.11247 2.03576 1.44510 0.90082
0.06786 0.02626 0.00525 0.00230
kpt# 4, nband= 20, wtk= 0.25000, kpt= 0.3750 0.1250 0.2500 (reduced coord)
-0.47080 -0.41884 -0.35322 -0.34556 -0.32022 -0.24352 -0.24226 -0.22847
-0.17873 -0.16402 -0.15682 -0.14630 -0.10858 -0.10197 -0.08204 -0.06951
-0.03907 -0.03324 0.00175 0.02386
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00174 2.00892 2.01769 2.04158 2.11247 2.03576 1.44510 0.90085
0.06790 0.02627 0.00524 0.00228
Fermi (or HOMO) energy (eV) = -1.85327 Average Vxc (eV)= -10.43022
Eigenvalues ( eV ) for nkpt= 4 k points:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-15.01723 -13.27990 -10.82058 -8.43329 -8.20350 -7.99016 -6.97857 -5.07290
-3.98542 -3.80667 -3.01374 -2.99109 -2.60562 -1.83348 -1.78791 -1.35009
-0.82562 -0.56651 0.03157 0.27407
kpt# 2, nband= 20, wtk= 0.25000, kpt= 0.3750 0.3750 0.2500 (reduced coord)
-11.09331 -9.58805 -9.08648 -7.67235 -7.41940 -7.40177 -7.09147 -6.33050
-6.22808 -5.93083 -5.36952 -5.17304 -4.71558 -3.08215 -2.41514 -1.69481
-1.22628 -0.12155 0.45895 1.66936
kpt# 3, nband= 20, wtk= 0.25000, kpt= 0.1250 0.3750 0.2500 (reduced coord)
-12.81107 -11.39710 -9.61153 -9.40329 -8.71370 -6.62660 -6.59236 -6.21702
-4.86336 -4.46330 -4.26737 -3.98094 -2.95471 -2.77485 -2.23236 -1.89135
-1.06313 -0.90446 0.05050 0.64657
kpt# 4, nband= 20, wtk= 0.25000, kpt= 0.3750 0.1250 0.2500 (reduced coord)
-12.81107 -11.39710 -9.61153 -9.40329 -8.71370 -6.62660 -6.59236 -6.21702
-4.86336 -4.46330 -4.26738 -3.98094 -2.95472 -2.77485 -2.23236 -1.89136
-1.06325 -0.90448 0.04772 0.64937
ETOT 3 -42.758984732011 -8.573E-03 1.439E-04 2.214E+00 1.104E-02 1.973E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 0.00E+00 9.16E-06
1 0.00000000000E+00 0.00000000000E+00 -1.29588679178E-02
2 0.00000000000E+00 0.00000000000E+00 1.84128174345E-02
3 0.00000000000E+00 0.00000000000E+00 1.97327475436E-01
4 0.00000000000E+00 0.00000000000E+00 -8.53837855775E-03
5 0.00000000000E+00 0.00000000000E+00 -1.94243046394E-01
prteigrs : about to open file t03_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = -0.07035 Average Vxc (hartree)= -0.38196
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-0.55595 -0.48880 -0.39913 -0.31063 -0.30757 -0.29740 -0.25896 -0.18932
-0.14883 -0.14339 -0.11750 -0.11586 -0.09749 -0.07082 -0.06980 -0.05357
-0.03274 -0.02621 -0.00743 0.00428
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00060
2.04073 2.05903 2.14067 2.13751 1.89618 0.86085 0.81780 0.26803
0.01490 0.00191 0.00422 0.00509
kpt# 2, nband= 20, wtk= 0.25000, kpt= 0.3750 0.3750 0.2500 (reduced coord)
-0.41231 -0.35372 -0.33975 -0.28452 -0.27720 -0.27558 -0.26241 -0.23773
-0.23041 -0.21973 -0.19670 -0.19142 -0.17783 -0.11506 -0.09115 -0.06289
-0.04595 -0.00935 0.01368 0.05563
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00001 2.00021 2.00045 2.00253 2.13515 1.70612 0.54754
0.12309 0.00366 0.00368 0.00007
kpt# 3, nband= 20, wtk= 0.25000, kpt= 0.1250 0.3750 0.2500 (reduced coord)
-0.47522 -0.42030 -0.35770 -0.34804 -0.32221 -0.24639 -0.24396 -0.22974
-0.18062 -0.17012 -0.16207 -0.15074 -0.11130 -0.10412 -0.08347 -0.07169
-0.04119 -0.03504 -0.00190 0.01842
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00181 2.00599 2.01342 2.03530 2.11590 2.03413 1.41145 0.89825
0.06665 0.02411 0.00516 0.00282
kpt# 4, nband= 20, wtk= 0.25000, kpt= 0.3750 0.1250 0.2500 (reduced coord)
-0.47522 -0.42030 -0.35770 -0.34804 -0.32221 -0.24639 -0.24396 -0.22974
-0.18062 -0.17012 -0.16207 -0.15074 -0.11130 -0.10412 -0.08347 -0.07169
-0.04119 -0.03504 -0.00191 0.01845
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00181 2.00599 2.01342 2.03530 2.11590 2.03413 1.41145 0.89825
0.06665 0.02411 0.00516 0.00282
Fermi (or HOMO) energy (eV) = -1.91437 Average Vxc (eV)= -10.39361
Eigenvalues ( eV ) for nkpt= 4 k points:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-15.12830 -13.30087 -10.86085 -8.45277 -8.36946 -8.09278 -7.04663 -5.15160
-4.04977 -3.90179 -3.19725 -3.15281 -2.65272 -1.92705 -1.89934 -1.45763
-0.89095 -0.71335 -0.20207 0.11641
kpt# 2, nband= 20, wtk= 0.25000, kpt= 0.3750 0.3750 0.2500 (reduced coord)
-11.21956 -9.62510 -9.24508 -7.74205 -7.54303 -7.49882 -7.14042 -6.46908
-6.26970 -5.97917 -5.35257 -5.20872 -4.83905 -3.13104 -2.48040 -1.71138
-1.25044 -0.25446 0.37223 1.51384
kpt# 3, nband= 20, wtk= 0.25000, kpt= 0.1250 0.3750 0.2500 (reduced coord)
-12.93136 -11.43702 -9.73344 -9.47065 -8.76780 -6.70471 -6.63847 -6.25157
-4.91490 -4.62920 -4.41026 -4.10196 -3.02858 -2.83318 -2.27140 -1.95082
-1.12076 -0.95343 -0.05178 0.50114
kpt# 4, nband= 20, wtk= 0.25000, kpt= 0.3750 0.1250 0.2500 (reduced coord)
-12.93136 -11.43702 -9.73344 -9.47065 -8.76780 -6.70472 -6.63846 -6.25157
-4.91490 -4.62920 -4.41026 -4.10196 -3.02858 -2.83318 -2.27140 -1.95082
-1.12077 -0.95342 -0.05204 0.50194
ETOT 4 -42.759965291817 -9.806E-04 6.339E-05 2.266E-02 1.800E-03 1.991E-01
cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 0.00E+00 1.06E-06
1 0.00000000000E+00 0.00000000000E+00 -1.29455319041E-02
2 0.00000000000E+00 0.00000000000E+00 1.94076213493E-02
3 0.00000000000E+00 0.00000000000E+00 1.99127034374E-01
4 0.00000000000E+00 0.00000000000E+00 -9.72498583378E-03
5 0.00000000000E+00 0.00000000000E+00 -1.95864137986E-01
prteigrs : about to open file t03_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = -0.06943 Average Vxc (hartree)= -0.38205
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-0.55260 -0.48669 -0.39686 -0.30889 -0.30428 -0.29486 -0.25692 -0.18720
-0.14732 -0.14159 -0.11490 -0.11340 -0.09608 -0.06928 -0.06839 -0.05296
-0.03192 -0.02526 -0.00398 0.00563
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00070
2.04249 2.06236 2.13741 2.13244 1.88352 0.83474 0.79739 0.27568
0.01525 0.00187 0.00478 0.00505
kpt# 2, nband= 20, wtk= 0.25000, kpt= 0.3750 0.3750 0.2500 (reduced coord)
-0.40901 -0.35151 -0.33652 -0.28212 -0.27341 -0.27332 -0.25980 -0.23442
-0.22835 -0.21764 -0.19555 -0.18998 -0.17526 -0.11434 -0.09037 -0.06270
-0.04565 -0.00839 0.01383 0.05673
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00001 2.00022 2.00048 2.00306 2.13577 1.71087 0.57400
0.13222 0.00367 0.00382 0.00007
kpt# 3, nband= 20, wtk= 0.25000, kpt= 0.1250 0.3750 0.2500 (reduced coord)
-0.47183 -0.41809 -0.35456 -0.34558 -0.32019 -0.24375 -0.24182 -0.22736
-0.17874 -0.16745 -0.15942 -0.14845 -0.11000 -0.10284 -0.08259 -0.07082
-0.04056 -0.03424 -0.00085 0.02005
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00204 2.00720 2.01578 2.03913 2.11316 2.02830 1.41307 0.90036
0.06946 0.02468 0.00517 0.00270
kpt# 4, nband= 20, wtk= 0.25000, kpt= 0.3750 0.1250 0.2500 (reduced coord)
-0.47183 -0.41809 -0.35456 -0.34558 -0.32019 -0.24375 -0.24182 -0.22736
-0.17874 -0.16745 -0.15942 -0.14845 -0.11000 -0.10284 -0.08259 -0.07082
-0.04056 -0.03424 -0.00085 0.02006
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00204 2.00720 2.01578 2.03913 2.11316 2.02830 1.41307 0.90036
0.06946 0.02468 0.00517 0.00270
Fermi (or HOMO) energy (eV) = -1.88931 Average Vxc (eV)= -10.39605
Eigenvalues ( eV ) for nkpt= 4 k points:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-15.03694 -13.24345 -10.79914 -8.40546 -8.27979 -8.02357 -6.99116 -5.09403
-4.00885 -3.85283 -3.12671 -3.08571 -2.61439 -1.88524 -1.86101 -1.44121
-0.86866 -0.68729 -0.10844 0.15327
kpt# 2, nband= 20, wtk= 0.25000, kpt= 0.3750 0.3750 0.2500 (reduced coord)
-11.12968 -9.56497 -9.15728 -7.67689 -7.43994 -7.43730 -7.06944 -6.37895
-6.21379 -5.92221 -5.32119 -5.16948 -4.76908 -3.11126 -2.45913 -1.70626
-1.24222 -0.22817 0.37638 1.54381
kpt# 3, nband= 20, wtk= 0.25000, kpt= 0.1250 0.3750 0.2500 (reduced coord)
-12.83917 -11.37680 -9.64809 -9.40373 -8.71272 -6.63273 -6.58036 -6.18690
-4.86366 -4.55657 -4.33790 -4.03951 -2.99327 -2.79842 -2.24740 -1.92710
-1.10369 -0.93166 -0.02316 0.54568
kpt# 4, nband= 20, wtk= 0.25000, kpt= 0.3750 0.1250 0.2500 (reduced coord)
-12.83917 -11.37680 -9.64809 -9.40373 -8.71272 -6.63273 -6.58036 -6.18690
-4.86366 -4.55657 -4.33790 -4.03951 -2.99327 -2.79842 -2.24740 -1.92710
-1.10369 -0.93166 -0.02318 0.54575
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.54878874E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.54878874E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.14337201E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum force difference= 1.800E-03 exceeds toldff= 5.000E-05
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0400000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0400000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 24.1600000, ]
lattice_lengths: [ 6.04000, 6.04000, 24.16000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.8139546E+02
convergence: {deltae: -9.806E-04, res2: 2.266E-02, residm: 6.339E-05, diffor: 1.800E-03, }
etotal : -4.27599653E+01
entropy : 0.00000000E+00
fermie : -6.94309785E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.54878874E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.54878874E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.14337201E-04, ]
pressure_GPa: -1.2005E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 1.0000E-03, Mo]
- [ 5.0000E-01, 5.0000E-01, 1.2500E-01, Mo]
- [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Mo]
- [ 5.0000E-01, 5.0000E-01, -1.2500E-01, Mo]
- [ 0.0000E+00, 0.0000E+00, -2.5000E-01, Mo]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -1.29455319E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.94076213E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.99127034E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, -9.72498583E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.95864138E-01, ]
force_length_stats: {min: 9.72498583E-03, max: 1.99127034E-01, mean: 8.74138623E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.58420894
2 2.00000 1.40814414
3 2.00000 1.28486145
4 2.00000 1.40299323
5 2.00000 1.28454520
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.436E-07; max= 63.393E-06
0.1250 0.1250 0.2500 1 6.33931E-05 kpt; spin; max resid(k); each band:
1.49E-06 1.28E-06 2.90E-06 1.82E-06 1.44E-06 1.45E-06 1.03E-06 1.81E-06
2.25E-06 1.49E-06 1.74E-06 1.53E-06 1.86E-06 1.36E-06 6.11E-07 1.08E-06
8.20E-07 2.71E-05 4.56E-06 6.34E-05
0.3750 0.3750 0.2500 1 1.53100E-05 kpt; spin; max resid(k); each band:
1.44E-06 1.31E-06 1.45E-06 2.35E-06 8.09E-07 9.58E-07 1.07E-06 1.04E-06
8.15E-07 2.10E-06 7.26E-07 6.14E-07 1.33E-06 1.57E-06 1.33E-06 1.21E-07
3.72E-07 1.25E-06 6.10E-07 1.53E-05
0.1250 0.3750 0.2500 1 2.92884E-06 kpt; spin; max resid(k); each band:
1.47E-06 1.31E-06 1.96E-06 2.52E-06 1.53E-06 1.74E-06 1.76E-06 1.91E-06
1.41E-06 9.45E-07 1.25E-06 2.43E-06 8.44E-07 1.20E-06 1.31E-06 6.75E-07
8.22E-07 1.20E-06 1.82E-06 2.93E-06
0.3750 0.1250 0.2500 1 3.37122E-06 kpt; spin; max resid(k); each band:
1.46E-06 1.31E-06 1.95E-06 2.52E-06 1.53E-06 1.73E-06 1.76E-06 1.91E-06
1.41E-06 9.44E-07 1.25E-06 2.44E-06 8.43E-07 1.20E-06 1.31E-06 6.71E-07
8.10E-07 1.19E-06 1.20E-06 3.37E-06
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.001000000000
0.500000000000 0.500000000000 0.125000000000
0.000000000000 0.000000000000 0.250000000000
0.500000000000 0.500000000000 -0.125000000000
0.000000000000 0.000000000000 -0.250000000000
rms dE/dt= 1.7495E+00; max dE/dt= 4.7321E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.312738438650
2 0.000000000000 0.000000000000 -0.468913743952
3 0.000000000000 0.000000000000 -4.810934762630
4 0.000000000000 0.000000000000 0.234930045592
5 0.000000000000 0.000000000000 4.732051961578
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.01278492135953
2 1.59811516994180 1.59811516994180 1.59811516994180
3 0.00000000000000 0.00000000000000 3.19623033988360
4 1.59811516994180 1.59811516994180 -1.59811516994180
5 0.00000000000000 0.00000000000000 -3.19623033988360
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.01294553190406
2 -0.00000000000000 -0.00000000000000 0.01940762134931
3 -0.00000000000000 -0.00000000000000 0.19912703437406
4 -0.00000000000000 -0.00000000000000 -0.00972498583378
5 -0.00000000000000 -0.00000000000000 -0.19586413798553
frms,max,avg= 7.2412317E-02 1.9912703E-01 0.000E+00 0.000E+00 1.060E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.66568595962771
2 -0.00000000000000 -0.00000000000000 0.99797993143503
3 -0.00000000000000 -0.00000000000000 10.23952294486324
4 -0.00000000000000 -0.00000000000000 -0.50007883608816
5 -0.00000000000000 -0.00000000000000 -10.07173808058240
frms,max,avg= 3.7235907E+00 1.0239523E+01 0.000E+00 0.000E+00 5.451E-05 e/A
length scales= 6.040000000000 6.040000000000 24.160000000000 bohr
= 3.196230339884 3.196230339884 12.784921359534 angstroms
prteigrs : about to open file t03_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = -0.06943 Average Vxc (hartree)= -0.38205
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-0.55260 -0.48669 -0.39686 -0.30889 -0.30428 -0.29486 -0.25692 -0.18720
-0.14732 -0.14159 -0.11490 -0.11340 -0.09608 -0.06928 -0.06839 -0.05296
-0.03192 -0.02526 -0.00398 0.00563
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00070
2.04249 2.06236 2.13741 2.13244 1.88352 0.83474 0.79739 0.27568
0.01525 0.00187 0.00478 0.00505
kpt# 2, nband= 20, wtk= 0.25000, kpt= 0.3750 0.3750 0.2500 (reduced coord)
-0.40901 -0.35151 -0.33652 -0.28212 -0.27341 -0.27332 -0.25980 -0.23442
-0.22835 -0.21764 -0.19555 -0.18998 -0.17526 -0.11434 -0.09037 -0.06270
-0.04565 -0.00839 0.01383 0.05673
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00001 2.00022 2.00048 2.00306 2.13577 1.71087 0.57400
0.13222 0.00367 0.00382 0.00007
kpt# 3, nband= 20, wtk= 0.25000, kpt= 0.1250 0.3750 0.2500 (reduced coord)
-0.47183 -0.41809 -0.35456 -0.34558 -0.32019 -0.24375 -0.24182 -0.22736
-0.17874 -0.16745 -0.15942 -0.14845 -0.11000 -0.10284 -0.08259 -0.07082
-0.04056 -0.03424 -0.00085 0.02005
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00204 2.00720 2.01578 2.03913 2.11316 2.02830 1.41307 0.90036
0.06946 0.02468 0.00517 0.00270
kpt# 4, nband= 20, wtk= 0.25000, kpt= 0.3750 0.1250 0.2500 (reduced coord)
-0.47183 -0.41809 -0.35456 -0.34558 -0.32019 -0.24375 -0.24182 -0.22736
-0.17874 -0.16745 -0.15942 -0.14845 -0.11000 -0.10284 -0.08259 -0.07082
-0.04056 -0.03424 -0.00085 0.02006
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00204 2.00720 2.01578 2.03913 2.11316 2.02830 1.41307 0.90036
0.06946 0.02468 0.00517 0.00270
Fermi (or HOMO) energy (eV) = -1.88931 Average Vxc (eV)= -10.39605
Eigenvalues ( eV ) for nkpt= 4 k points:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-15.03694 -13.24345 -10.79914 -8.40546 -8.27979 -8.02357 -6.99116 -5.09403
-4.00885 -3.85283 -3.12671 -3.08571 -2.61439 -1.88524 -1.86101 -1.44121
-0.86866 -0.68729 -0.10844 0.15327
kpt# 2, nband= 20, wtk= 0.25000, kpt= 0.3750 0.3750 0.2500 (reduced coord)
-11.12968 -9.56497 -9.15728 -7.67689 -7.43994 -7.43730 -7.06944 -6.37895
-6.21379 -5.92221 -5.32119 -5.16948 -4.76908 -3.11126 -2.45913 -1.70626
-1.24222 -0.22817 0.37638 1.54381
kpt# 3, nband= 20, wtk= 0.25000, kpt= 0.1250 0.3750 0.2500 (reduced coord)
-12.83917 -11.37680 -9.64809 -9.40373 -8.71272 -6.63273 -6.58036 -6.18690
-4.86366 -4.55657 -4.33790 -4.03951 -2.99327 -2.79842 -2.24740 -1.92710
-1.10369 -0.93166 -0.02316 0.54568
kpt# 4, nband= 20, wtk= 0.25000, kpt= 0.3750 0.1250 0.2500 (reduced coord)
-12.83917 -11.37680 -9.64809 -9.40373 -8.71272 -6.63273 -6.58036 -6.18690
-4.86366 -4.55657 -4.33790 -4.03951 -2.99327 -2.79842 -2.24740 -1.92710
-1.10369 -0.93166 -0.02318 0.54575
Total charge density [el/Bohr^3]
) Maximum= 7.7411E-02 at reduced coord. 0.7500 0.7500 0.0667
)Next maximum= 7.7411E-02 at reduced coord. 0.2500 0.7500 0.0667
) Minimum= 4.5452E-04 at reduced coord. 0.4167 0.4167 0.5111
)Next minimum= 4.5452E-04 at reduced coord. 0.5833 0.4167 0.5111
Integrated= 3.0000E+01
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.64215506175016E+01
hartree : 3.74386233753811E+01
xc : -2.07939538887122E+01
Ewald energy : -6.67573965170043E+00
psp_core : 1.51866811340446E+01
local_psp : -7.80585827224111E+01
non_local_psp : -6.27534515929057E+00
internal : -4.27567662951870E+01
'-kT*entropy' : -3.19899663025950E-03
total_energy : -4.27599652918172E+01
total_energy_eV : -1.16355782939592E+03
band_energy : -7.15993585903140E+00
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 0.000000000000 0.464252916771
2 -0.000000000000 -0.000000000000 -113.403466965881
3 0.000000000000 0.000000000000 -207.471977344657
4 -0.000000000000 -0.000000000000 113.600869565997
5 0.000000000000 0.000000000000 206.810321827768
nonlocal contribution to red. grads
1 -0.000000000000 -0.000000000000 -0.036965182183
2 -0.000000000000 -0.000000000000 0.324469296271
3 0.000000000000 0.000000000000 2.884618617231
4 0.000000000000 0.000000000000 -0.281113386919
5 0.000000000000 0.000000000000 -2.888168235563
local psp contribution to red. grads
1 -0.000000000000 -0.000000000000 -0.050517730594
2 0.000000000000 0.000000000000 112.461324595779
3 -0.000000000000 -0.000000000000 198.048563436229
4 0.000000000000 0.000000000000 -112.943842771925
5 -0.000000000000 -0.000000000000 -197.469629378280
core charge xc contribution to reduced grads
1 -0.000000000000 -0.000000000000 -0.047331773735
2 -0.000000000000 -0.000000000000 0.052514839681
3 0.000000000000 0.000000000000 1.654455749166
4 -0.000000000000 -0.000000000000 -0.015782796772
5 0.000000000000 0.000000000000 -1.641927012670
residual contribution to red. grads
1 0.000000000000 0.000000000000 -0.016699791610
2 0.000000000000 0.000000000000 0.096244490199
3 -0.000000000000 -0.000000000000 0.073404779402
4 -0.000000000000 0.000000000000 -0.125200564789
5 -0.000000000000 0.000000000000 -0.078545239676
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.54878874E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.54878874E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.14337201E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.2005E+01 GPa]
- sigma(1 1)= 1.33829963E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.33829963E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.24811819E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.0400000000E+00 6.0400000000E+00 2.4160000000E+01 Bohr
amu 9.59400000E+01
densty 1.20000000E+00
ecut 3.50000000E+00 Hartree
enunit 2
etotal -4.2759965292E+01
fcart -0.0000000000E+00 -0.0000000000E+00 -1.2945531904E-02
-0.0000000000E+00 -0.0000000000E+00 1.9407621349E-02
-0.0000000000E+00 -0.0000000000E+00 1.9912703437E-01
-0.0000000000E+00 -0.0000000000E+00 -9.7249858338E-03
-0.0000000000E+00 -0.0000000000E+00 -1.9586413799E-01
- fftalg 512
intxc 1
iprcel 45
kpt 1.00000000E+00 1.00000000E+00 2.00000000E+00
3.00000000E+00 3.00000000E+00 2.00000000E+00
1.00000000E+00 3.00000000E+00 2.00000000E+00
3.00000000E+00 1.00000000E+00 2.00000000E+00
kptnrm 8.00000000E+00
kptopt 0
P mkmem 1
natom 5
nband 20
ngfft 12 12 45
nkpt 4
nstep 4
nsym 8
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000700 2.042485 2.062362 2.137407 2.132436
1.883524 0.834745 0.797390 0.275681 0.015250 0.001873
0.004782 0.005052
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000001 2.000007 2.000222 2.000483
2.003063 2.135771 1.710874 0.574004 0.132216 0.003675
0.003819 0.000067
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000001 2.002035 2.007197 2.015775 2.039134
2.113161 2.028303 1.413073 0.900360 0.069464 0.024683
0.005174 0.002696
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000001 2.002035 2.007197 2.015775 2.039134
2.113161 2.028303 1.413073 0.900360 0.069464 0.024683
0.005174 0.002695
occopt 4
optforces 1
prtvol 10
spgroup 99
strten 4.5487887354E-04 4.5487887354E-04 3.1433720105E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 0 0 0 -1 0 0 0 1 0 1 0 -1 0 0 0 0 1
-1 0 0 0 1 0 0 0 1 0 -1 0 1 0 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
timopt 2
toldff 5.00000000E-05
tsmear 4.00000000E-02 Hartree
typat 1 1 1 1 1
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 1.2784921360E-02
1.5981151699E+00 1.5981151699E+00 1.5981151699E+00
0.0000000000E+00 0.0000000000E+00 3.1962303399E+00
1.5981151699E+00 1.5981151699E+00 -1.5981151699E+00
0.0000000000E+00 0.0000000000E+00 -3.1962303399E+00
xcart 0.0000000000E+00 0.0000000000E+00 2.4160000000E-02
3.0200000000E+00 3.0200000000E+00 3.0200000000E+00
0.0000000000E+00 0.0000000000E+00 6.0400000000E+00
3.0200000000E+00 3.0200000000E+00 -3.0200000000E+00
0.0000000000E+00 0.0000000000E+00 -6.0400000000E+00
xred 0.0000000000E+00 0.0000000000E+00 1.0000000000E-03
5.0000000000E-01 5.0000000000E-01 1.2500000000E-01
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 -1.2500000000E-01
0.0000000000E+00 0.0000000000E+00 -2.5000000000E-01
znucl 42.00000
================================================================================
- Total cpu time (s,m,h): 6.2 0.10 0.002
- Total wall clock time (s,m,h): 7.0 0.12 0.002
-
- 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 = 1.3, wall_time = 1.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- ewald 0.348 5.6 0.348 4.9 1 -1.00 1.00 1.00
- stress 0.297 4.8 0.297 4.2 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.295 4.7 0.295 4.2 1 -1.00 1.00 1.00
- pspini 0.159 2.5 0.159 2.3 1 -1.00 1.00 1.00
- vtorho(MPI) 0.140 2.2 0.140 2.0 4 -1.00 1.00 1.00
- fourwf%(pot) 0.043 0.7 0.043 0.6 599 -1.00 1.00 1.00
- get_dtsets_pspheads 0.042 0.7 0.042 0.6 1 -1.00 1.00 1.00
- others (153) 0.152 2.4 0.239 3.4 -1 -1.00 0.64 0.64
-<END_TIMER>
-
- subtotal 1.476 23.7 1.563 22.2 0.94 0.94
- 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 = 6.2, wall_time = 7.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- ewald 1.675 26.9 1.675 23.8 4 -1.00 1.00 1.00
- stress 1.188 19.1 1.188 16.9 4 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 1.180 18.9 1.180 16.8 4 -1.00 1.00 1.00
- pspini 0.636 10.2 0.636 9.0 4 -1.00 1.00 1.00
- vtorho(MPI) 0.278 4.5 0.278 3.9 16 -1.00 1.00 1.00
- fourwf%(pot) 0.171 2.7 0.171 2.4 2399 -1.00 1.00 1.00
- get_dtsets_pspheads 0.165 2.6 0.165 2.3 4 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.152 2.4 0.152 2.2 4 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.138 2.2 0.175 2.5 4 -1.00 0.79 0.79
- nonlop(apply) 0.061 1.0 0.061 0.9 2399 -1.00 1.00 1.00
- fourdp 0.060 1.0 0.215 3.1 180 -1.00 0.28 0.28
- projbd 0.038 0.6 0.038 0.5 3838 -1.00 0.99 0.99
- others (148) 0.227 3.7 0.239 3.4 -1 -1.00 0.95 0.95
-<END_TIMER>
- subtotal 5.970 95.8 6.174 87.7 0.97 0.97
================================================================================
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] Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method
- P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008).
- Comment: to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008
-
- [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] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.3 wall= 1.8
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.3 wall= 7.1
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