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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 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t45/t45.abi
- output file -> t45.abo
- root for input files -> t45i
- root for output files -> t45o
DATASET 1 : space group P-4 3 m (#215); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 272 nfft = 4096 nkpt = 1
================================================================================
P This job should need less than 2.314 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.102 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group P-4 3 m (#215); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 4
mpw = 140 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 1.910 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.207 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group P-4 3 m (#215); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 2 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 5
mpw = 140 nfft = 4096 nkpt = 5
================================================================================
P This job should need less than 1.732 Mbytes of memory.
P Max. in main chain + fourwf.f
P 18 blocks of mpw integer numbers, for 0.010 Mbytes.
P 93 blocks of mpw real(dp) numbers, for 0.099 Mbytes.
P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
P 23 blocks of nfft real(dp) numbers, for 0.719 Mbytes.
P Additional integer numbers, for 0.003 Mbytes.
P Additional real(dp) numbers, for 0.591 Mbytes.
P With residue estimated to be 0.278 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 1.732 Mbytes.
P Main chain + nonlop.f + opernl.f 1.664 Mbytes.
P XC chain 1.355 Mbytes.
P mkrho chain 1.261 Mbytes.
P fourdp chain 1.261 Mbytes.
- parallel k-point chain 1.325 Mbytes.
P newvtr chain 1.261 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.047 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 4 : space group P-4 3 m (#215); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 2 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 126 nfft = 4096 nkpt = 1
================================================================================
P This job should need less than 1.653 Mbytes of memory.
P Max. in main chain + fourwf.f
P 6 blocks of mpw integer numbers, for 0.003 Mbytes.
P 39 blocks of mpw real(dp) numbers, for 0.037 Mbytes.
P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
P 23 blocks of nfft real(dp) numbers, for 0.719 Mbytes.
P Additional integer numbers, for 0.003 Mbytes.
P Additional real(dp) numbers, for 0.581 Mbytes.
P With residue estimated to be 0.278 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 1.653 Mbytes.
P Main chain + nonlop.f + opernl.f 1.586 Mbytes.
P XC chain 1.290 Mbytes.
P mkrho chain 1.196 Mbytes.
P fourdp chain 1.196 Mbytes.
- parallel k-point chain 1.259 Mbytes.
P newvtr chain 1.196 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.008 Mbytes ; DEN or POT disk file : 0.033 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 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr
amu 2.80855000E+01 2.43050000E+01
diemac 1.20000000E+01
ecut 2.99000000E+00 Hartree
eshift1 0.00000000E+00 Hartree
eshift2 0.00000000E+00 Hartree
eshift3 2.70000000E-01 Hartree
eshift4 2.60000000E-01 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 1
iscf1 7
iscf2 -2
iscf3 -2
iscf4 -2
istatr 8
istatshft 3
istwfk2 2 3 7 9
istwfk3 2 2 3 7 9
istwfk4 2
jdtset 1 2 3 4
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptopt1 1
kptopt2 0
kptopt3 0
kptopt4 0
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen1 2.05262200E+01
kptrlen2 3.00000000E+01
kptrlen3 3.00000000E+01
kptrlen4 3.00000000E+01
P mkmem1 1
P mkmem2 4
P mkmem3 5
P mkmem4 1
natom 9
nband1 24
nband2 24
nband3 6 5 2 4 4
nband4 3
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
ndtset 4
ngfft 16 16 16
nkpt1 1
nkpt2 4
nkpt3 5
nkpt4 1
nline1 4
nline2 4
nline3 8
nline4 20
nstep1 15
nstep2 15
nstep3 10
nstep4 10
nsym 24
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 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt1 1
occopt2 1
occopt3 2
occopt4 2
prtvol1 0
prtvol2 0
prtvol3 10
prtvol4 10
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 215
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0
tolwfr1 1.00000000E-13
tolwfr2 1.00000000E-11
tolwfr3 1.00000000E-11
tolwfr4 1.00000000E-11
typat 1 1 1 1 1 1 1 1 2
wfoptalg1 0
wfoptalg2 0
wfoptalg3 3
wfoptalg4 3
wtk1 1.00000
wtk2 1.00000 1.00000 1.00000 1.00000
wtk3 1.00000 1.00000 1.00000 1.00000 1.00000
wtk4 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3213775292E+00 1.3213775292E+00 1.3213775292E+00
0.0000000000E+00 2.7155019506E+00 2.7155019506E+00
1.3213775292E+00 4.1096263720E+00 4.1096263720E+00
2.7155019506E+00 0.0000000000E+00 2.7155019506E+00
4.1096263720E+00 1.3213775292E+00 4.1096263720E+00
2.7155019506E+00 2.7155019506E+00 0.0000000000E+00
4.1096263720E+00 4.1096263720E+00 1.3213775292E+00
2.7155019506E+00 2.7155019506E+00 2.7155019506E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.4970416484E+00 2.4970416484E+00 2.4970416484E+00
0.0000000000E+00 5.1315550000E+00 5.1315550000E+00
2.4970416484E+00 7.7660683516E+00 7.7660683516E+00
5.1315550000E+00 0.0000000000E+00 5.1315550000E+00
7.7660683516E+00 2.4970416484E+00 7.7660683516E+00
5.1315550000E+00 5.1315550000E+00 0.0000000000E+00
7.7660683516E+00 7.7660683516E+00 2.4970416484E+00
5.1315550000E+00 5.1315550000E+00 5.1315550000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.4330262936E-01 2.4330262936E-01 2.4330262936E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
2.4330262936E-01 7.5669737064E-01 7.5669737064E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
7.5669737064E-01 2.4330262936E-01 7.5669737064E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
7.5669737064E-01 7.5669737064E-01 2.4330262936E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 14.00000 12.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 9, nkpt: 1, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 272, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.40000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000
R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000
R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364
Unit cell volume ucvol= 1.0810280E+03 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= 16 16 16
ecut(hartree)= 2.990 => boxcut(ratio)= 2.00281
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
- 12.00000 2.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
pspatm : epsatm= -1.54393848
--- l ekb(1:nproj) -->
0 1.755924
1 0.853613
pspatm: atomic psp has been read and splines computed
3.37518683E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 272.000 272.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-13, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -36.103849104130 -3.610E+01 2.529E-03 2.445E+01
ETOT 2 -36.185677160707 -8.183E-02 2.797E-05 1.586E+00
ETOT 3 -36.191041418311 -5.364E-03 9.219E-05 2.199E-01
ETOT 4 -36.191749014194 -7.076E-04 5.469E-06 1.481E-03
ETOT 5 -36.191754683392 -5.669E-06 1.437E-07 3.828E-05
ETOT 6 -36.191754870591 -1.872E-07 4.045E-09 1.058E-06
ETOT 7 -36.191754877430 -6.839E-09 2.619E-09 4.632E-08
ETOT 8 -36.191754877612 -1.816E-10 1.059E-10 1.129E-09
ETOT 9 -36.191754877614 -1.840E-12 7.099E-11 1.721E-11
ETOT 10 -36.191754877614 -4.974E-14 3.136E-12 1.694E-12
ETOT 11 -36.191754877614 -7.816E-14 2.096E-12 7.513E-14
ETOT 12 -36.191754877614 2.132E-14 9.885E-14 1.079E-16
At SCF step 12 max residual= 9.88E-14 < tolwfr= 1.00E-13 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.21003618E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.21003618E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.21003618E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.2631100, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.2631100, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.2631100, ]
lattice_lengths: [ 10.26311, 10.26311, 10.26311, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0810280E+03
convergence: {deltae: 2.132E-14, res2: 1.079E-16, residm: 9.885E-14, diffor: null, }
etotal : -3.61917549E+01
entropy : 0.00000000E+00
fermie : 2.78634880E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.21003618E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.21003618E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.21003618E-05, ]
pressure_GPa: -2.1213E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.4330E-01, 2.4330E-01, 2.4330E-01, Si]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Si]
- [ 2.4330E-01, 7.5670E-01, 7.5670E-01, Si]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Si]
- [ 7.5670E-01, 2.4330E-01, 7.5670E-01, Si]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Si]
- [ 7.5670E-01, 7.5670E-01, 2.4330E-01, Si]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, 9.41147719E-23, -0.00000000E+00, ]
- [ 5.48140474E-06, 5.48140474E-06, 5.48140474E-06, ]
- [ -0.00000000E+00, 9.41147719E-23, -0.00000000E+00, ]
- [ 5.48140474E-06, -5.48140474E-06, -5.48140474E-06, ]
- [ -0.00000000E+00, 9.41147719E-23, -0.00000000E+00, ]
- [ -5.48140474E-06, 5.48140474E-06, -5.48140474E-06, ]
- [ -0.00000000E+00, 9.41147719E-23, -0.00000000E+00, ]
- [ -5.48140474E-06, -5.48140474E-06, 5.48140474E-06, ]
- [ -0.00000000E+00, 9.41147719E-23, -0.00000000E+00, ]
force_length_stats: {min: 9.41147719E-23, max: 9.49407151E-06, mean: 4.21958734E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.74915532
2 2.00000 1.81426952
3 2.00000 1.66253875
4 2.00000 1.81426952
5 2.00000 1.66253875
6 2.00000 1.81426952
7 2.00000 1.66253875
8 2.00000 1.81426952
9 2.00000 0.53973138
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.194E-15; max= 98.847E-15
reduced coordinates (array xred) for 9 atoms
0.000000000000 0.000000000000 0.000000000000
0.243302629360 0.243302629360 0.243302629360
0.000000000000 0.500000000000 0.500000000000
0.243302629360 0.756697370640 0.756697370640
0.500000000000 0.000000000000 0.500000000000
0.756697370640 0.243302629360 0.756697370640
0.500000000000 0.500000000000 0.000000000000
0.756697370640 0.756697370640 0.243302629360
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 3.7504E-05; max dE/dt= 5.6256E-05; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 -0.000056256260 -0.000056256260 -0.000056256260
3 0.000000000000 0.000000000000 0.000000000000
4 -0.000056256260 0.000056256260 0.000056256260
5 0.000000000000 0.000000000000 0.000000000000
6 0.000056256260 -0.000056256260 0.000056256260
7 0.000000000000 0.000000000000 0.000000000000
8 0.000056256260 0.000056256260 -0.000056256260
9 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.32137752923906 1.32137752923906 1.32137752923906
3 0.00000000000000 2.71550195062606 2.71550195062606
4 1.32137752923906 4.10962637201306 4.10962637201306
5 2.71550195062606 0.00000000000000 2.71550195062606
6 4.10962637201306 1.32137752923906 4.10962637201306
7 2.71550195062606 2.71550195062606 0.00000000000000
8 4.10962637201306 4.10962637201306 1.32137752923906
9 2.71550195062606 2.71550195062606 2.71550195062606
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000548140474 0.00000548140474 0.00000548140474
3 -0.00000000000000 0.00000000000000 -0.00000000000000
4 0.00000548140474 -0.00000548140474 -0.00000548140474
5 -0.00000000000000 0.00000000000000 -0.00000000000000
6 -0.00000548140474 0.00000548140474 -0.00000548140474
7 -0.00000000000000 0.00000000000000 -0.00000000000000
8 -0.00000548140474 -0.00000548140474 0.00000548140474
9 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 3.6542698E-06 5.4814047E-06 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00028186514093 0.00028186514093 0.00028186514093
3 -0.00000000000000 0.00000000000000 -0.00000000000000
4 0.00028186514093 -0.00028186514093 -0.00028186514093
5 -0.00000000000000 0.00000000000000 -0.00000000000000
6 -0.00028186514093 0.00028186514093 -0.00028186514093
7 -0.00000000000000 0.00000000000000 -0.00000000000000
8 -0.00028186514093 -0.00028186514093 0.00028186514093
9 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.8791009E-04 2.8186514E-04 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.263110000000 10.263110000000 10.263110000000 bohr
= 5.431003901252 5.431003901252 5.431003901252 angstroms
prteigrs : about to open file t45o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.27863 Average Vxc (hartree)= -0.36507
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.16951 -0.10003 -0.09455 -0.09455 -0.00505 0.00988 0.00988 0.08927
0.09708 0.10297 0.10297 0.14625 0.14625 0.16177 0.20861 0.20861
0.27863 0.29567 0.29567 0.31470 0.36363 0.36363 0.38870 0.40492
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.24766921395409E+01
hartree : 2.06417848138022E+00
xc : -1.50406612288297E+01
Ewald energy : -3.57397608957453E+01
psp_core : 3.12220106118487E-01
local_psp : -8.91090540223787E+00
non_local_psp : 8.64648192215958E+00
total_energy : -3.61917548776137E+01
total_energy_eV : -9.84827734541775E+02
band_energy : 2.19695142989027E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.21003618E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.21003618E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.21003618E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.1213E+00 GPa]
- sigma(1 1)= 2.12126552E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.12126552E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.12126552E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 9, nkpt: 4, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 140, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.40000000E+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.
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)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000
R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000
R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364
Unit cell volume ucvol= 1.0810280E+03 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= 16 16 16
ecut(hartree)= 2.990 => boxcut(ratio)= 2.00281
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t45o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
2.90E-12 6.10E-12 1.37E-12 1.05E-12 2.17E-12 4.56E-13 7.02E-12 1.07E-12
2.56E-12 2.89E-12 1.41E-12 3.60E-12 6.20E-12 1.88E-12 1.58E-12 3.69E-12
1.65E-12 2.10E-12 6.83E-12 7.25E-12 6.39E-12 9.28E-12 1.71E-11 1.07E-10
-1.9685E-01 -5.0033E-02 -4.4610E-02 -4.4610E-02 -4.4610E-02 -3.6669E-02
-3.6669E-02 1.1415E-01 1.1415E-01 1.1415E-01 1.3659E-01 1.3659E-01
1.3659E-01 2.3754E-01 2.3754E-01 2.3754E-01 2.3960E-01 2.6207E-01
2.6207E-01 2.6207E-01 2.6994E-01 2.6994E-01 3.2732E-01 3.2732E-01
Non-SCF case, kpt 2 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
2.68E-12 2.59E-12 7.97E-12 8.17E-12 8.01E-12 6.33E-12 2.75E-12 1.28E-12
1.49E-12 8.08E-12 1.38E-12 2.35E-12 1.22E-12 7.04E-12 2.72E-12 8.22E-12
1.78E-12 4.59E-12 9.19E-12 6.39E-12 9.03E-12 2.24E-12 1.54E-11 1.47E-07
-1.5973E-01 -1.5428E-01 -3.8411E-02 -3.8411E-02 -3.8314E-02 -3.0627E-02
7.3193E-02 8.4934E-02 8.4934E-02 9.7531E-02 1.1244E-01 1.1418E-01
1.6245E-01 1.6245E-01 1.6768E-01 1.6768E-01 2.7347E-01 2.7430E-01
3.4355E-01 3.5757E-01 3.9158E-01 3.9215E-01 3.9215E-01 4.0515E-01
Non-SCF case, kpt 3 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
2.15E-12 1.22E-12 3.76E-12 6.77E-12 2.52E-12 7.54E-12 1.89E-12 6.96E-12
1.54E-12 3.64E-12 7.30E-13 4.04E-12 4.82E-12 1.21E-12 3.07E-12 1.98E-12
9.30E-12 8.25E-12 9.10E-12 5.39E-12 8.67E-13 7.11E-12 9.82E-12 9.40E-08
-1.2748E-01 -1.2112E-01 -1.1949E-01 -1.1949E-01 3.0599E-02 3.8589E-02
4.4734E-02 4.4734E-02 7.9416E-02 9.1400E-02 9.6770E-02 9.6770E-02
1.8172E-01 1.8302E-01 1.8302E-01 1.9531E-01 3.2423E-01 3.2447E-01
3.2447E-01 3.2590E-01 4.0641E-01 4.0641E-01 4.0891E-01 4.2181E-01
Non-SCF case, kpt 4 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
7.05E-12 1.06E-12 2.75E-12 8.12E-12 1.12E-12 3.31E-12 7.23E-12 8.63E-12
1.17E-12 2.13E-12 3.24E-12 2.54E-12 7.39E-12 2.81E-12 6.17E-12 7.73E-12
6.20E-12 1.52E-12 4.63E-12 5.62E-12 6.55E-12 5.75E-12 3.11E-10 9.85E-11
-1.1273E-01 -1.0838E-01 -1.0838E-01 -1.0838E-01 -4.2322E-02 -1.6214E-02
-1.6214E-02 -1.6214E-02 1.8191E-01 1.8191E-01 1.8191E-01 1.8389E-01
1.8389E-01 1.9941E-01 1.9941E-01 1.9941E-01 2.9371E-01 2.9641E-01
2.9641E-01 2.9641E-01 3.4141E-01 3.4141E-01 3.4141E-01 3.5721E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.2631100, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.2631100, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.2631100, ]
lattice_lengths: [ 10.26311, 10.26311, 10.26311, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0810280E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.296E-12, diffor: 0.000E+00, }
etotal : -3.61917549E+01
entropy : 0.00000000E+00
fermie : 2.78634880E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.4330E-01, 2.4330E-01, 2.4330E-01, Si]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Si]
- [ 2.4330E-01, 7.5670E-01, 7.5670E-01, Si]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Si]
- [ 7.5670E-01, 2.4330E-01, 7.5670E-01, Si]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Si]
- [ 7.5670E-01, 7.5670E-01, 2.4330E-01, Si]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Mg]
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 1.74915532
2 2.00000 1.81426952
3 2.00000 1.66253875
4 2.00000 1.81426952
5 2.00000 1.66253875
6 2.00000 1.81426952
7 2.00000 1.66253875
8 2.00000 1.81426952
9 2.00000 0.53973138
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.350E-13; max= 92.959E-13
reduced coordinates (array xred) for 9 atoms
0.000000000000 0.000000000000 0.000000000000
0.243302629360 0.243302629360 0.243302629360
0.000000000000 0.500000000000 0.500000000000
0.243302629360 0.756697370640 0.756697370640
0.500000000000 0.000000000000 0.500000000000
0.756697370640 0.243302629360 0.756697370640
0.500000000000 0.500000000000 0.000000000000
0.756697370640 0.756697370640 0.243302629360
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.32137752923906 1.32137752923906 1.32137752923906
3 0.00000000000000 2.71550195062606 2.71550195062606
4 1.32137752923906 4.10962637201306 4.10962637201306
5 2.71550195062606 0.00000000000000 2.71550195062606
6 4.10962637201306 1.32137752923906 4.10962637201306
7 2.71550195062606 2.71550195062606 0.00000000000000
8 4.10962637201306 4.10962637201306 1.32137752923906
9 2.71550195062606 2.71550195062606 2.71550195062606
length scales= 10.263110000000 10.263110000000 10.263110000000 bohr
= 5.431003901252 5.431003901252 5.431003901252 angstroms
prteigrs : about to open file t45o_DS2_EIG
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.19685 -0.05003 -0.04461 -0.04461 -0.04461 -0.03667 -0.03667 0.11415
0.11415 0.11415 0.13659 0.13659 0.13659 0.23754 0.23754 0.23754
0.23960 0.26207 0.26207 0.26207 0.26994 0.26994 0.32732 0.32732
kpt# 2, nband= 24, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.15973 -0.15428 -0.03841 -0.03841 -0.03831 -0.03063 0.07319 0.08493
0.08493 0.09753 0.11244 0.11418 0.16245 0.16245 0.16768 0.16768
0.27347 0.27430 0.34355 0.35757 0.39158 0.39215 0.39215 0.40515
kpt# 3, nband= 24, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.12748 -0.12112 -0.11949 -0.11949 0.03060 0.03859 0.04473 0.04473
0.07942 0.09140 0.09677 0.09677 0.18172 0.18302 0.18302 0.19531
0.32423 0.32447 0.32447 0.32590 0.40641 0.40641 0.40891 0.42181
kpt# 4, nband= 24, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.11273 -0.10838 -0.10838 -0.10838 -0.04232 -0.01621 -0.01621 -0.01621
0.18191 0.18191 0.18191 0.18389 0.18389 0.19941 0.19941 0.19941
0.29371 0.29641 0.29641 0.29641 0.34141 0.34141 0.34141 0.35721
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 9, nkpt: 5, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 140, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.40000000E+01, charge: 0.00000000E+00, occopt: 2.00000000E+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.
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)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000
R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000
R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364
Unit cell volume ucvol= 1.0810280E+03 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= 16 16 16
ecut(hartree)= 2.990 => boxcut(ratio)= 2.00281
--------------------------------------------------------------------------------
P newkpt: treating 6 bands with npw= 126 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 126 for ikpt= 2 by node 0
P newkpt: treating 2 bands with npw= 128 for ikpt= 3 by node 0
P newkpt: treating 4 bands with npw= 134 for ikpt= 4 by node 0
P newkpt: treating 4 bands with npw= 140 for ikpt= 5 by node 0
================================================================================
prteigrs : about to open file t45o_DS3_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.18E-07 2.71E-06 2.23E-06 1.92E-06 8.61E-07 5.72E-08
2.3956E-01 2.6199E-01 2.6200E-01 2.6200E-01 2.6992E-01 2.6994E-01
prteigrs : nnsclo,ikpt= 10 1 max resid (excl. the buffer)= 2.70970E-06
Non-SCF case, kpt 2 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
4.35E-06 1.36E-06 4.73E-07 8.61E-07 6.60E-08
2.6203E-01 2.6204E-01 2.6205E-01 2.6992E-01 2.6994E-01
prteigrs : nnsclo,ikpt= 10 2 max resid (excl. the buffer)= 4.34970E-06
Non-SCF case, kpt 3 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
1.56E-11 7.72E-12
2.7347E-01 2.7430E-01
Non-SCF case, kpt 4 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
2.82E-08 3.76E-08 2.01E-10 2.14E-07
3.2423E-01 3.2447E-01 3.2447E-01 3.2590E-01
prteigrs : nnsclo,ikpt= 10 4 max resid (excl. the buffer)= 3.76330E-08
Non-SCF case, kpt 5 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
9.75E-12 8.47E-12 6.91E-12 1.30E-11
2.9371E-01 2.9641E-01 2.9641E-01 2.9641E-01
scprqt: WARNING -
nstep= 10 was not enough non-SCF iterations to converge;
maximum residual= 4.350E-06 exceeds tolwfr= 1.000E-11
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.2631100, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.2631100, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.2631100, ]
lattice_lengths: [ 10.26311, 10.26311, 10.26311, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0810280E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 4.350E-06, diffor: 0.000E+00, }
etotal : -3.61917549E+01
entropy : 0.00000000E+00
fermie : 2.78634880E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.4330E-01, 2.4330E-01, 2.4330E-01, Si]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Si]
- [ 2.4330E-01, 7.5670E-01, 7.5670E-01, Si]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Si]
- [ 7.5670E-01, 2.4330E-01, 7.5670E-01, Si]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Si]
- [ 7.5670E-01, 7.5670E-01, 2.4330E-01, Si]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Mg]
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 1.74915532
2 2.00000 1.81426952
3 2.00000 1.66253875
4 2.00000 1.81426952
5 2.00000 1.66253875
6 2.00000 1.81426952
7 2.00000 1.66253875
8 2.00000 1.81426952
9 2.00000 0.53973138
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.016E-07; max= 43.497E-07
0.0000 0.0000 0.0000 1 2.70970E-06 kpt; spin; max resid(k); each band:
1.18E-07 2.71E-06 2.23E-06 1.92E-06 8.61E-07 5.72E-08
0.0000 0.0000 0.0000 1 4.34970E-06 kpt; spin; max resid(k); each band:
4.35E-06 1.36E-06 4.73E-07 8.61E-07 6.60E-08
0.5000 0.0000 0.0000 1 1.56255E-11 kpt; spin; max resid(k); each band:
1.56E-11 7.72E-12
0.5000 0.5000 0.0000 1 2.13534E-07 kpt; spin; max resid(k); each band:
2.82E-08 3.76E-08 2.01E-10 2.14E-07
0.5000 0.5000 0.5000 1 1.29556E-11 kpt; spin; max resid(k); each band:
9.75E-12 8.47E-12 6.91E-12 1.30E-11
reduced coordinates (array xred) for 9 atoms
0.000000000000 0.000000000000 0.000000000000
0.243302629360 0.243302629360 0.243302629360
0.000000000000 0.500000000000 0.500000000000
0.243302629360 0.756697370640 0.756697370640
0.500000000000 0.000000000000 0.500000000000
0.756697370640 0.243302629360 0.756697370640
0.500000000000 0.500000000000 0.000000000000
0.756697370640 0.756697370640 0.243302629360
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.32137752923906 1.32137752923906 1.32137752923906
3 0.00000000000000 2.71550195062606 2.71550195062606
4 1.32137752923906 4.10962637201306 4.10962637201306
5 2.71550195062606 0.00000000000000 2.71550195062606
6 4.10962637201306 1.32137752923906 4.10962637201306
7 2.71550195062606 2.71550195062606 0.00000000000000
8 4.10962637201306 4.10962637201306 1.32137752923906
9 2.71550195062606 2.71550195062606 2.71550195062606
length scales= 10.263110000000 10.263110000000 10.263110000000 bohr
= 5.431003901252 5.431003901252 5.431003901252 angstroms
prteigrs : about to open file t45o_DS3_EIG
Eigenvalues (hartree) for nkpt= 5 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.23956 0.26199 0.26200 0.26200 0.26992 0.26994
kpt# 2, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.26203 0.26204 0.26205 0.26992 0.26994
kpt# 3, nband= 2, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
0.27347 0.27430
kpt# 4, nband= 4, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord)
0.32423 0.32447 0.32447 0.32590
kpt# 5, nband= 4, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
0.29371 0.29641 0.29641 0.29641
Total charge density [el/Bohr^3]
) Maximum= 9.2268E-02 at reduced coord. 0.1250 0.8750 0.8750
)Next maximum= 9.2268E-02 at reduced coord. 0.8750 0.1250 0.8750
) Minimum= 3.3930E-03 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 3.8681E-03 at reduced coord. 0.5000 0.0000 0.0000
Integrated= 3.4000E+01
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 9, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.40000000E+01, charge: 0.00000000E+00, occopt: 2.00000000E+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.
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)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000
R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000
R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364
Unit cell volume ucvol= 1.0810280E+03 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= 16 16 16
ecut(hartree)= 2.990 => boxcut(ratio)= 2.00281
--------------------------------------------------------------------------------
P newkpt: treating 3 bands with npw= 126 for ikpt= 1 by node 0
================================================================================
prteigrs : about to open file t45o_DS4_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
8.81E-11 2.81E-07 1.85E-05
2.6207E-01 2.6209E-01 2.6549E-01
prteigrs : nnsclo,ikpt= 10 1 max resid (excl. the buffer)= 8.81202E-11
scprqt: WARNING -
nstep= 10 was not enough non-SCF iterations to converge;
maximum residual= 8.812E-11 exceeds tolwfr= 1.000E-11
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.2631100, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.2631100, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.2631100, ]
lattice_lengths: [ 10.26311, 10.26311, 10.26311, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0810280E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 8.812E-11, diffor: 0.000E+00, }
etotal : -3.61917549E+01
entropy : 0.00000000E+00
fermie : 2.78634880E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.4330E-01, 2.4330E-01, 2.4330E-01, Si]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Si]
- [ 2.4330E-01, 7.5670E-01, 7.5670E-01, Si]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Si]
- [ 7.5670E-01, 2.4330E-01, 7.5670E-01, Si]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Si]
- [ 7.5670E-01, 7.5670E-01, 2.4330E-01, Si]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Mg]
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 1.74915532
2 2.00000 1.81426952
3 2.00000 1.66253875
4 2.00000 1.81426952
5 2.00000 1.66253875
6 2.00000 1.81426952
7 2.00000 1.66253875
8 2.00000 1.81426952
9 2.00000 0.53973138
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 88.120E-12; max= 88.120E-12
0.0000 0.0000 0.0000 1 1.84600E-05 kpt; spin; max resid(k); each band:
8.81E-11 2.81E-07 1.85E-05
reduced coordinates (array xred) for 9 atoms
0.000000000000 0.000000000000 0.000000000000
0.243302629360 0.243302629360 0.243302629360
0.000000000000 0.500000000000 0.500000000000
0.243302629360 0.756697370640 0.756697370640
0.500000000000 0.000000000000 0.500000000000
0.756697370640 0.243302629360 0.756697370640
0.500000000000 0.500000000000 0.000000000000
0.756697370640 0.756697370640 0.243302629360
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.32137752923906 1.32137752923906 1.32137752923906
3 0.00000000000000 2.71550195062606 2.71550195062606
4 1.32137752923906 4.10962637201306 4.10962637201306
5 2.71550195062606 0.00000000000000 2.71550195062606
6 4.10962637201306 1.32137752923906 4.10962637201306
7 2.71550195062606 2.71550195062606 0.00000000000000
8 4.10962637201306 4.10962637201306 1.32137752923906
9 2.71550195062606 2.71550195062606 2.71550195062606
length scales= 10.263110000000 10.263110000000 10.263110000000 bohr
= 5.431003901252 5.431003901252 5.431003901252 angstroms
prteigrs : about to open file t45o_DS4_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.26207 0.26209 0.26549
Total charge density [el/Bohr^3]
) Maximum= 9.2268E-02 at reduced coord. 0.1250 0.8750 0.8750
)Next maximum= 9.2268E-02 at reduced coord. 0.8750 0.1250 0.8750
) Minimum= 3.3930E-03 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 3.8681E-03 at reduced coord. 0.5000 0.0000 0.0000
Integrated= 3.4000E+01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr
amu 2.80855000E+01 2.43050000E+01
diemac 1.20000000E+01
ecut 2.99000000E+00 Hartree
eshift1 0.00000000E+00 Hartree
eshift2 0.00000000E+00 Hartree
eshift3 2.70000000E-01 Hartree
eshift4 2.60000000E-01 Hartree
etotal1 -3.6191754878E+01
fcart1 -0.0000000000E+00 9.4114771917E-23 -0.0000000000E+00
5.4814047402E-06 5.4814047402E-06 5.4814047402E-06
-0.0000000000E+00 9.4114771917E-23 -0.0000000000E+00
5.4814047402E-06 -5.4814047402E-06 -5.4814047402E-06
-0.0000000000E+00 9.4114771917E-23 -0.0000000000E+00
-5.4814047402E-06 5.4814047402E-06 -5.4814047402E-06
-0.0000000000E+00 9.4114771917E-23 -0.0000000000E+00
-5.4814047402E-06 -5.4814047402E-06 5.4814047402E-06
-0.0000000000E+00 9.4114771917E-23 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 1
iscf1 7
iscf2 -2
iscf3 -2
iscf4 -2
istatr 8
istatshft 3
istwfk2 2 3 7 9
istwfk3 2 2 3 7 9
istwfk4 2
jdtset 1 2 3 4
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptopt1 1
kptopt2 0
kptopt3 0
kptopt4 0
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen1 2.05262200E+01
kptrlen2 3.00000000E+01
kptrlen3 3.00000000E+01
kptrlen4 3.00000000E+01
P mkmem1 1
P mkmem2 4
P mkmem3 5
P mkmem4 1
natom 9
nband1 24
nband2 24
nband3 6 5 2 4 4
nband4 3
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
ndtset 4
ngfft 16 16 16
nkpt1 1
nkpt2 4
nkpt3 5
nkpt4 1
nline1 4
nline2 4
nline3 8
nline4 20
nstep1 15
nstep2 15
nstep3 10
nstep4 10
nsym 24
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 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt1 1
occopt2 1
occopt3 2
occopt4 2
prtvol1 0
prtvol2 0
prtvol3 10
prtvol4 10
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 215
strten1 7.2100361787E-05 7.2100361787E-05 7.2100361787E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0
tolwfr1 1.00000000E-13
tolwfr2 1.00000000E-11
tolwfr3 1.00000000E-11
tolwfr4 1.00000000E-11
typat 1 1 1 1 1 1 1 1 2
wfoptalg1 0
wfoptalg2 0
wfoptalg3 3
wfoptalg4 3
wtk1 1.00000
wtk2 1.00000 1.00000 1.00000 1.00000
wtk3 1.00000 1.00000 1.00000 1.00000 1.00000
wtk4 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3213775292E+00 1.3213775292E+00 1.3213775292E+00
0.0000000000E+00 2.7155019506E+00 2.7155019506E+00
1.3213775292E+00 4.1096263720E+00 4.1096263720E+00
2.7155019506E+00 0.0000000000E+00 2.7155019506E+00
4.1096263720E+00 1.3213775292E+00 4.1096263720E+00
2.7155019506E+00 2.7155019506E+00 0.0000000000E+00
4.1096263720E+00 4.1096263720E+00 1.3213775292E+00
2.7155019506E+00 2.7155019506E+00 2.7155019506E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.4970416484E+00 2.4970416484E+00 2.4970416484E+00
0.0000000000E+00 5.1315550000E+00 5.1315550000E+00
2.4970416484E+00 7.7660683516E+00 7.7660683516E+00
5.1315550000E+00 0.0000000000E+00 5.1315550000E+00
7.7660683516E+00 2.4970416484E+00 7.7660683516E+00
5.1315550000E+00 5.1315550000E+00 0.0000000000E+00
7.7660683516E+00 7.7660683516E+00 2.4970416484E+00
5.1315550000E+00 5.1315550000E+00 5.1315550000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.4330262936E-01 2.4330262936E-01 2.4330262936E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
2.4330262936E-01 7.5669737064E-01 7.5669737064E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
7.5669737064E-01 2.4330262936E-01 7.5669737064E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
7.5669737064E-01 7.5669737064E-01 2.4330262936E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 14.00000 12.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] 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
-
- [3] 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:
-
- [4] 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= 2.3 wall= 5.4
================================================================================
Calculation completed.
.Delivered 14 WARNINGs and 12 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.3 wall= 5.4
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