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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/paral_t06_MPI1/t06.abi
- output file -> t06_MPI1.abo
- root for input files -> t06_MPI1i
- root for output files -> t06_MPI1o
DATASET 1 : space group R3 c (#161); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 10 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 3
occopt = 1 xclevel = 1
- mband = 34 mffmem = 1 mkmem = 10
mpw = 175 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 3.265 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.910 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group Cc (# 9); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 10 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 3
occopt = 1 xclevel = 1
- mband = 34 mffmem = 1 mkmem = 20
mpw = 175 nfft = 4096 nkpt = 20
================================================================================
P This job should need less than 4.306 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.818 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 1.0260157145E+01 1.0260157145E+01 1.0260157145E+01 Bohr
amu 9.29063800E+01 6.94100000E+00 1.59994000E+01
berryopt1 -1
berryopt2 4
diemac 6.00000000E+00
ecut 3.00000000E+00 Hartree
efield1 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield2 1.00000000E-04 0.00000000E+00 0.00000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
ixc 7
jdtset 1 2
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 3.83021364E+01
P mkmem1 10
P mkmem2 20
natom 10
nband1 34
nband2 34
ndtset 2
ngfft 16 16 16
nkpt1 10
nkpt2 20
nstep1 12
nstep2 5
nsym1 6
nsym2 2
ntypat 3
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
rprim 5.3882578138E-01 0.0000000000E+00 8.4241722283E-01
-2.6941289069E-01 4.6663681489E-01 8.4241722283E-01
-2.6941289069E-01 -4.6663681489E-01 8.4241722283E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 161
spgroup2 9
symafm1 1 1 1 1 1 1
symafm2 1 1
symrel1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0
symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
toldfe 1.00000000E-10 Hartree
typat 1 1 2 2 3 3 3 3 3 3
wtk1 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
wtk2 0.03125 0.03125 0.03125 0.03125 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.03125 0.03125 0.03125 0.03125
0.06250 0.06250
xangst -6.4370205912E-20 9.8218696505E-20 -8.5303878575E-03
-6.3928213646E-17 -1.6872105684E-18 6.8522519267E+00
-8.3470766842E-17 -1.9915158838E-16 3.8847380230E+00
-3.0462038644E-16 -1.0431386073E-17 1.0745520338E+01
1.4079003709E+00 6.5979245129E-01 5.4571231627E+00
-1.2753472095E+00 8.8938126151E-01 5.4571231627E+00
-1.3255316138E-01 -1.5491737128E+00 5.4571231627E+00
1.3302083189E+00 -9.8440349033E-01 7.7440506009E+00
1.8741427077E-01 1.6441959416E+00 7.7440506009E+00
-1.5176225896E+00 -6.5979245129E-01 7.7440506009E+00
xcart -1.2164206029E-19 1.8560643752E-19 -1.6120096858E-02
-1.2080681596E-16 -3.1883659028E-18 1.2948879535E+01
-1.5773688943E-16 -3.7634196097E-16 7.3410909615E+00
-5.7564910487E-16 -1.9712462865E-17 2.0306090593E+01
2.6605461233E+00 1.2468270375E+00 1.0312468251E+01
-2.4100569502E+00 1.6806870120E+00 1.0312468251E+01
-2.5048917306E-01 -2.9275140495E+00 1.0312468251E+01
2.5137294223E+00 -1.8602530010E+00 1.4634134795E+01
3.5416164515E-01 3.1070800385E+00 1.4634134795E+01
-2.8678910675E+00 -1.2468270375E+00 1.4634134795E+01
xred -6.2167749000E-04 -6.2167749000E-04 -6.2167749000E-04
4.9937832251E-01 4.9937832251E-01 4.9937832251E-01
2.8311188469E-01 2.8311188469E-01 2.8311188469E-01
7.8311188469E-01 7.8311188469E-01 7.8311188469E-01
7.1853575943E-01 3.6749800127E-01 1.0707868171E-01
1.0707868171E-01 7.1853575943E-01 3.6749800127E-01
3.6749800127E-01 1.0707868171E-01 7.1853575943E-01
8.6749800127E-01 2.1853575943E-01 6.0707868171E-01
6.0707868171E-01 8.6749800127E-01 2.1853575943E-01
2.1853575943E-01 6.0707868171E-01 8.6749800127E-01
znucl 41.00000 3.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 10, nkpt: 10, mband: 34, nsppol: 1, nspinor: 1, nspden: 1, mpw: 175, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5284372 0.0000000 8.6433331 G(1)= 0.1205886 0.0000000 0.0385654
R(2)= -2.7642186 4.7877671 8.6433331 G(2)= -0.0602943 0.1044328 0.0385654
R(3)= -2.7642186 -4.7877671 8.6433331 G(3)= -0.0602943 -0.1044328 0.0385654
Unit cell volume ucvol= 6.8633776E+02 bohr^3
Angles (23,13,12)= 5.56324109E+01 5.56324109E+01 5.56324109E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 3.000 => boxcut(ratio)= 2.00793
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb_001023.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb_001023.pspfhi
- Nb, fhi98PP: TM-type, LDA Perdew/Wang, l = 2 local
- 41.00000 13.00000 1023 znucl, zion, pspdat
6 7 2 2 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.20000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm : epsatm= 19.94110200
--- l ekb(1:nproj) -->
0 15.574102
1 9.959063
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/03li.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/03li.pspfhi
- Li, fhi98PP: TM-type, LDA PedewWang, l = 2 local
- 3.00000 3.00000 1023 znucl, zion, pspdat
6 7 2 2 433 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.80000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm : epsatm= 0.69307674
--- l ekb(1:nproj) -->
0 -5.775081
1 -1.038282
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o_001023.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o_001023.pspfhi
- O, fhi98PP: TM-type, LDA PerdewWang, l=2 local
- 8.00000 6.00000 1023 znucl, zion, pspdat
6 7 2 2 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.20000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm : epsatm= 2.60350195
--- l ekb(1:nproj) -->
0 4.939348
1 -3.218107
pspatm: atomic psp has been read and splines computed
3.86847710E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 170.000 169.973
initberry: for direction 1, nkstr = 4, nstr = 16
initberry: for direction 2, nkstr = 4, nstr = 16
initberry: for direction 3, nkstr = 4, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -190.11425405655 -1.901E+02 1.247E-02 5.521E+02
ETOT 2 -192.73423318643 -2.620E+00 6.199E-04 5.409E+01
ETOT 3 -192.95112457011 -2.169E-01 4.880E-03 1.940E+00
ETOT 4 -192.95876768027 -7.643E-03 1.178E-04 3.046E-02
ETOT 5 -192.95889523543 -1.276E-04 3.804E-06 1.237E-03
ETOT 6 -192.95889929312 -4.058E-06 6.113E-08 1.531E-05
ETOT 7 -192.95889935286 -5.973E-08 9.165E-10 2.868E-07
ETOT 8 -192.95889935378 -9.250E-10 7.512E-12 1.819E-09
ETOT 9 -192.95889935379 -7.987E-12 1.134E-13 1.975E-11
ETOT 10 -192.95889935379 -8.527E-14 3.447E-15 2.338E-13
At SCF step 10, etot is converged :
for the second time, diff in etot= 8.527E-14 < toldfe= 1.000E-10
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
0.03015 -0.00000 0.00964 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 4
Summary of the results
Electronic Berry phase 9.686838226E-01
Ionic phase 9.998570023E-01
Total phase 1.968540825E+00
Remapping in [-1,1] -3.145917512E-02
Polarization -3.620407886E-04 (a.u. of charge)/bohr^2
Polarization -2.071407737E-02 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.25000 0.00000 (in reduced coordinates)
-0.01507 0.02611 0.00964 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 4
Summary of the results
Electronic Berry phase 9.686838235E-01
Ionic phase 9.998570023E-01
Total phase 1.968540826E+00
Remapping in [-1,1] -3.145917419E-02
Polarization -3.620407780E-04 (a.u. of charge)/bohr^2
Polarization -2.071407676E-02 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.25000 (in reduced coordinates)
-0.01507 -0.02611 0.00964 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 4
Summary of the results
Electronic Berry phase 9.686838214E-01
Ionic phase 9.998570023E-01
Total phase 1.968540824E+00
Remapping in [-1,1] -3.145917626E-02
Polarization -3.620408017E-04 (a.u. of charge)/bohr^2
Polarization -2.071407812E-02 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.851415697E-12 0.143822839E-10 0.365970985E-01
Ionic: -0.155494656E-17 -0.872157025E-17 0.377748285E-01
Total: 0.851413252E-12 0.143822749E-10 -0.118853490E-02
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.487135460E-10 0.822878941E-09 0.209389426E+01
Ionic: -0.889658965E-16 -0.499002561E-15 0.216127780E+01
Total: 0.487134061E-10 0.822878428E-09 -0.680017411E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.57352350E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.57352350E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64170223E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5284372, 0.0000000, 8.6433331, ]
- [ -2.7642186, 4.7877671, 8.6433331, ]
- [ -2.7642186, -4.7877671, 8.6433331, ]
lattice_lengths: [ 10.26016, 10.26016, 10.26016, ]
lattice_angles: [ 55.632, 55.632, 55.632, ] # degrees, (23, 13, 12)
lattice_volume: 6.8633776E+02
convergence: {deltae: -8.527E-14, res2: 2.338E-13, residm: 3.447E-15, diffor: null, }
etotal : -1.92958899E+02
entropy : 0.00000000E+00
fermie : 4.88259320E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.57352350E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.57352350E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.64170223E-02, ]
pressure_GPa: -7.6384E+02
xred :
- [ -6.2168E-04, -6.2168E-04, -6.2168E-04, Nb]
- [ 4.9938E-01, 4.9938E-01, 4.9938E-01, Nb]
- [ 2.8311E-01, 2.8311E-01, 2.8311E-01, Li]
- [ 7.8311E-01, 7.8311E-01, 7.8311E-01, Li]
- [ 7.1854E-01, 3.6750E-01, 1.0708E-01, O]
- [ 1.0708E-01, 7.1854E-01, 3.6750E-01, O]
- [ 3.6750E-01, 1.0708E-01, 7.1854E-01, O]
- [ 8.6750E-01, 2.1854E-01, 6.0708E-01, O]
- [ 6.0708E-01, 8.6750E-01, 2.1854E-01, O]
- [ 2.1854E-01, 6.0708E-01, 8.6750E-01, O]
cartesian_forces: # hartree/bohr
- [ 8.31608837E-18, -1.69469787E-17, -9.01021126E-02, ]
- [ 8.87434008E-19, 6.24176484E-18, -9.01021126E-02, ]
- [ -9.31586282E-19, 2.40062628E-18, -2.61275486E-02, ]
- [ -2.66630976E-18, 5.87007323E-18, -2.61275486E-02, ]
- [ -4.23225533E-02, 5.90629865E-02, 3.87432204E-02, ]
- [ -2.99887701E-02, -6.61838996E-02, 3.87432204E-02, ]
- [ 7.23113234E-02, 7.12091305E-03, 3.87432204E-02, ]
- [ 7.23113234E-02, -7.12091305E-03, 3.87432204E-02, ]
- [ -2.99887701E-02, 6.61838996E-02, 3.87432204E-02, ]
- [ -4.23225533E-02, -5.90629865E-02, 3.87432204E-02, ]
force_length_stats: {min: 2.61275486E-02, max: 9.01021126E-02, mean: 7.26528339E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 8.18046338
2 2.00000 8.18046338
3 2.00000 2.60986067
4 2.00000 2.60986067
5 2.00000 5.48664981
6 2.00000 5.48664981
7 2.00000 5.48664981
8 2.00000 5.48664981
9 2.00000 5.48664981
10 2.00000 5.48664981
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.690E-17; max= 34.472E-16
reduced coordinates (array xred) for 10 atoms
-0.000621677490 -0.000621677490 -0.000621677490
0.499378322510 0.499378322510 0.499378322510
0.283111884690 0.283111884690 0.283111884690
0.783111884690 0.783111884690 0.783111884690
0.718535759430 0.367498001270 0.107078681710
0.107078681710 0.718535759430 0.367498001270
0.367498001270 0.107078681710 0.718535759430
0.867498001270 0.218535759430 0.607078681710
0.607078681710 0.867498001270 0.218535759430
0.218535759430 0.607078681710 0.867498001270
rms dE/dt= 4.9718E-01; max dE/dt= 7.7877E-01; dE/dt below (all hartree)
1 0.778766433190 0.778766433190 0.778766433190
2 0.778766433190 0.778766433190 0.778766433190
3 0.225812967322 0.225812967322 0.225812967322
4 0.225812967322 0.225812967322 0.225812967322
5 -0.100909119583 -0.734655307059 -0.169095665318
6 -0.169095665318 -0.100909119583 -0.734655307059
7 -0.734655307059 -0.169095665318 -0.100909119583
8 -0.734655307059 -0.100909119583 -0.169095665318
9 -0.169095665318 -0.734655307059 -0.100909119583
10 -0.100909119583 -0.169095665318 -0.734655307059
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00853038785745
2 -0.00000000000000 -0.00000000000000 6.85225192666191
3 -0.00000000000000 -0.00000000000000 3.88473802302279
4 -0.00000000000000 -0.00000000000000 10.74552033754216
5 1.40790037085701 0.65979245129279 5.45712316274635
6 -1.27534720947327 0.88938126151331 5.45712316274635
7 -0.13255316138375 -1.54917371280610 5.45712316274635
8 1.33020831885815 -0.98440349032753 7.74405060091947
9 0.18741427076863 1.64419594162032 7.74405060091947
10 -1.51762258962679 -0.65979245129279 7.74405060091947
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.09010211264147
2 0.00000000000000 0.00000000000000 -0.09010211264147
3 -0.00000000000000 0.00000000000000 -0.02612754863385
4 -0.00000000000000 0.00000000000000 -0.02612754863385
5 -0.04232255331159 0.05906298654272 0.03874322042511
6 -0.02998877011358 -0.06618389959222 0.03874322042511
7 0.07231132342517 0.00712091304950 0.03874322042511
8 0.07231132342517 -0.00712091304950 0.03874322042511
9 -0.02998877011358 0.06618389959222 0.03874322042511
10 -0.04232255331159 -0.05906298654272 0.03874322042511
frms,max,avg= 4.4078003E-02 9.0102113E-02 0.000E+00 0.000E+00 1.867E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 -4.63323653000276
2 0.00000000000000 0.00000000000000 -4.63323653000276
3 -0.00000000000000 0.00000000000000 -1.34353245690782
4 -0.00000000000000 0.00000000000000 -1.34353245690782
5 -2.17631301084502 3.03714062632144 1.99225632897020
6 -1.54208443183764 -3.40331266713911 1.99225632897020
7 3.71839744268266 0.36617204081767 1.99225632897020
8 3.71839744268266 -0.36617204081767 1.99225632897020
9 -1.54208443183764 3.40331266713911 1.99225632897020
10 -2.17631301084502 -3.03714062632144 1.99225632897020
frms,max,avg= 2.2665819E+00 4.6332365E+00 0.000E+00 0.000E+00 9.601E-05 e/A
length scales= 10.260157145000 10.260157145000 10.260157145000 bohr
= 5.429441317686 5.429441317686 5.429441317686 angstroms
prteigrs : about to open file t06_MPI1o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.48826 Average Vxc (hartree)= -0.47107
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 34, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-1.91253 -1.90586 -0.91617 -0.91617 -0.90450 -0.87518 -0.87518 -0.82171
-0.77605 -0.77605 -0.73282 -0.71535 -0.71535 -0.65746 -0.44954 -0.41088
0.18423 0.18961 0.18961 0.20220 0.20220 0.23297 0.30276 0.30276
0.30579 0.37634 0.37634 0.39918 0.40978 0.40978 0.44373 0.45512
0.46319 0.46319
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.60748095347542E+01
hartree : 2.34852651116088E+01
xc : -3.09209004094382E+01
Ewald energy : -1.67783490845554E+02
psp_core : 5.63640426658385E+00
local_psp : -1.06760185968460E+02
non_local_psp : 1.73091989567144E+01
total_energy : -1.92958899353791E+02
total_energy_eV : -5.25067867951911E+03
band_energy : -1.68694444316946E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.57352350E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.57352350E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64170223E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.6384E+02 GPa]
- sigma(1 1)= 7.57156627E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.57156627E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.77215497E+02 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: 10, nkpt: 20, mband: 34, nsppol: 1, nspinor: 1, nspden: 1, mpw: 175, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5284372 0.0000000 8.6433331 G(1)= 0.1205886 0.0000000 0.0385654
R(2)= -2.7642186 4.7877671 8.6433331 G(2)= -0.0602943 0.1044328 0.0385654
R(3)= -2.7642186 -4.7877671 8.6433331 G(3)= -0.0602943 -0.1044328 0.0385654
Unit cell volume ucvol= 6.8633776E+02 bohr^3
Angles (23,13,12)= 5.56324109E+01 5.56324109E+01 5.56324109E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 3.000 => boxcut(ratio)= 2.00793
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t06_MPI1o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 170.000 169.973
initberry: for direction 1, nkstr = 4, nstr = 16
initberry: for direction 2, nkstr = 4, nstr = 16
initberry: for direction 3, nkstr = 4, nstr = 16
initberry: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.06 eV.
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 5, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -192.95713932935 -1.930E+02 7.533E-05 5.736E-01
ETOT 2 -192.95882844377 -1.689E-03 1.472E-07 2.007E-02
ETOT 3 -192.95889433024 -6.589E-05 2.687E-06 2.264E-03
ETOT 4 -192.95890272004 -8.390E-06 2.300E-07 2.449E-05
ETOT 5 -192.95890279792 -7.788E-08 1.275E-07 5.705E-07
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
0.03015 -0.00000 0.00964 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 4
Summary of the results
Electronic Berry phase 9.763505059E-01
Ionic phase 9.998570023E-01
Total phase 1.976207508E+00
Remapping in [-1,1] -2.379249180E-02
Polarization -2.738105008E-04 (a.u. of charge)/bohr^2
Polarization -1.566600249E-02 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.25000 0.00000 (in reduced coordinates)
-0.01507 0.02611 0.00964 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 4
Summary of the results
Electronic Berry phase 9.648519501E-01
Ionic phase 9.998570023E-01
Total phase 1.964708952E+00
Remapping in [-1,1] -3.529104753E-02
Polarization -4.061390241E-04 (a.u. of charge)/bohr^2
Polarization -2.323714739E-02 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.25000 (in reduced coordinates)
-0.01507 -0.02611 0.00964 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 4
Summary of the results
Electronic Berry phase 9.648519542E-01
Ionic phase 9.998570023E-01
Total phase 1.964708956E+00
Remapping in [-1,1] -3.529104353E-02
Polarization -4.061389780E-04 (a.u. of charge)/bohr^2
Polarization -2.323714475E-02 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.926206241E-04 -0.279376900E-10 0.365971356E-01
Ionic: -0.155494656E-17 -0.872157025E-17 0.377748285E-01
Total: 0.926206241E-04 -0.279376995E-10 -0.118849785E-02
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.529926692E-02 -0.159844827E-08 0.209389638E+01
Ionic: -0.889658965E-16 -0.499002561E-15 0.216127780E+01
Total: 0.529926692E-02 -0.159844881E-08 -0.679996208E-01
Stress tensor under a constant electric field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= 3.16628699E-11 Maxstr(3 2)= 0.00000000E+00
Maxstr(2 2)= -3.16628699E-11 Maxstr(3 1)= 0.00000000E+00
Maxstr(3 3)= -3.16628699E-11 Maxstr(2 1)= 0.00000000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.57346488E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.57359152E-02 sigma(3 1)= -1.03106540E-07
sigma(3 3)= 2.64169724E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 7.788E-08 exceeds toldfe= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5284372, 0.0000000, 8.6433331, ]
- [ -2.7642186, 4.7877671, 8.6433331, ]
- [ -2.7642186, -4.7877671, 8.6433331, ]
lattice_lengths: [ 10.26016, 10.26016, 10.26016, ]
lattice_angles: [ 55.632, 55.632, 55.632, ] # degrees, (23, 13, 12)
lattice_volume: 6.8633776E+02
convergence: {deltae: -7.788E-08, res2: 5.705E-07, residm: 1.275E-07, diffor: null, }
etotal : -1.92958903E+02
entropy : 0.00000000E+00
fermie : 4.88261200E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.57346488E-02, 0.00000000E+00, -1.03106540E-07, ]
- [ 0.00000000E+00, 2.57359152E-02, 0.00000000E+00, ]
- [ -1.03106540E-07, 0.00000000E+00, 2.64169724E-02, ]
pressure_GPa: -7.6384E+02
xred :
- [ -6.2168E-04, -6.2168E-04, -6.2168E-04, Nb]
- [ 4.9938E-01, 4.9938E-01, 4.9938E-01, Nb]
- [ 2.8311E-01, 2.8311E-01, 2.8311E-01, Li]
- [ 7.8311E-01, 7.8311E-01, 7.8311E-01, Li]
- [ 7.1854E-01, 3.6750E-01, 1.0708E-01, O]
- [ 1.0708E-01, 7.1854E-01, 3.6750E-01, O]
- [ 3.6750E-01, 1.0708E-01, 7.1854E-01, O]
- [ 8.6750E-01, 2.1854E-01, 6.0708E-01, O]
- [ 6.0708E-01, 8.6750E-01, 2.1854E-01, O]
- [ 2.1854E-01, 6.0708E-01, 8.6750E-01, O]
cartesian_forces: # hartree/bohr
- [ 8.82929262E-04, -2.43918803E-04, -9.00949111E-02, ]
- [ 8.82929262E-04, 2.43918803E-04, -9.00949111E-02, ]
- [ 1.21353756E-04, 2.08712668E-05, -2.61285913E-02, ]
- [ 1.21353756E-04, -2.08712668E-05, -2.61285913E-02, ]
- [ -4.28258213E-02, 5.91212042E-02, 3.90351691E-02, ]
- [ -3.02290638E-02, -6.59974981E-02, 3.86329119E-02, ]
- [ 7.20506021E-02, 6.96329635E-03, 3.85554214E-02, ]
- [ 7.20506021E-02, -6.96329635E-03, 3.85554214E-02, ]
- [ -3.02290638E-02, 6.59974981E-02, 3.86329119E-02, ]
- [ -4.28258213E-02, -5.91212042E-02, 3.90351691E-02, ]
force_length_stats: {min: 2.61288814E-02, max: 9.00995675E-02, mean: 7.26514335E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 8.18045904
2 2.00000 8.18045904
3 2.00000 2.60986897
4 2.00000 2.60986897
5 2.00000 5.48683943
6 2.00000 5.48667107
7 2.00000 5.48644557
8 2.00000 5.48644557
9 2.00000 5.48667107
10 2.00000 5.48683943
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.136E-09; max= 12.754E-08
reduced coordinates (array xred) for 10 atoms
-0.000621677490 -0.000621677490 -0.000621677490
0.499378322510 0.499378322510 0.499378322510
0.283111884690 0.283111884690 0.283111884690
0.783111884690 0.783111884690 0.783111884690
0.718535759430 0.367498001270 0.107078681710
0.107078681710 0.718535759430 0.367498001270
0.367498001270 0.107078681710 0.718535759430
0.867498001270 0.218535759430 0.607078681710
0.607078681710 0.867498001270 0.218535759430
0.218535759430 0.607078681710 0.867498001270
rms dE/dt= 4.9716E-01; max dE/dt= 7.8231E-01; dE/dt below (all hartree)
1 0.773823129907 0.782306667352 0.779971014539
2 0.773823129907 0.779971014539 0.782306667352
3 0.225151243896 0.226051544643 0.226251398171
4 0.225151243896 0.226251398171 0.226051544643
5 -0.100650082508 -0.738854548175 -0.172737441065
6 -0.166813622692 -0.101518314385 -0.733479607646
7 -0.731590554542 -0.167444470568 -0.100767188893
8 -0.731590554542 -0.100767188893 -0.167444470568
9 -0.166813622692 -0.733479607646 -0.101518314385
10 -0.100650082508 -0.172737441065 -0.738854548175
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00853038785745
2 -0.00000000000000 -0.00000000000000 6.85225192666191
3 -0.00000000000000 -0.00000000000000 3.88473802302279
4 -0.00000000000000 -0.00000000000000 10.74552033754216
5 1.40790037085701 0.65979245129279 5.45712316274635
6 -1.27534720947327 0.88938126151331 5.45712316274635
7 -0.13255316138375 -1.54917371280610 5.45712316274635
8 1.33020831885815 -0.98440349032753 7.74405060091947
9 0.18741427076863 1.64419594162032 7.74405060091947
10 -1.51762258962679 -0.65979245129279 7.74405060091947
cartesian forces (hartree/bohr) at end:
1 0.00088292926195 -0.00024391880265 -0.09009491108910
2 0.00088292926195 0.00024391880265 -0.09009491108910
3 0.00012135375593 0.00002087126683 -0.02612859129754
4 0.00012135375593 -0.00002087126683 -0.02612859129754
5 -0.04282582128743 0.05912120422163 0.03903516907450
6 -0.03022906380930 -0.06599749806145 0.03863291194680
7 0.07205060207884 0.00696329635220 0.03855542136535
8 0.07205060207884 -0.00696329635220 0.03855542136535
9 -0.03022906380930 0.06599749806145 0.03863291194680
10 -0.04282582128743 -0.05912120422163 0.03903516907450
frms,max,avg= 4.4077226E-02 9.0094911E-02 -7.377E-07 0.000E+00 2.320E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.04540204430213 -0.01254280808373 -4.63286621132176
2 0.04540204430213 0.01254280808373 -4.63286621132176
3 0.00624026050626 0.00107324360186 -1.34358607282590
4 0.00624026050626 -0.00107324360186 -1.34358607282590
5 -2.20219208850119 3.04013429948523 2.00726893086815
6 -1.55444082944337 -3.39372751584444 1.98658403942787
7 3.70499061313617 0.35806706504910 1.98259931385165
8 3.70499061313617 -0.35806706504910 1.98259931385165
9 -1.55444082944337 3.39372751584444 1.98658403942787
10 -2.20219208850119 -3.04013429948523 2.00726893086815
frms,max,avg= 2.2665419E+00 4.6328662E+00 -3.793E-05 0.000E+00 1.193E-04 e/A
length scales= 10.260157145000 10.260157145000 10.260157145000 bohr
= 5.429441317686 5.429441317686 5.429441317686 angstroms
prteigrs : about to open file t06_MPI1o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.48826 Average Vxc (hartree)= -0.47107
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 34, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-1.91252 -1.90585 -0.91617 -0.91616 -0.90450 -0.87518 -0.87517 -0.82171
-0.77605 -0.77605 -0.73282 -0.71535 -0.71535 -0.65746 -0.44955 -0.41088
0.18424 0.18961 0.18962 0.20220 0.20221 0.23297 0.30275 0.30276
0.30579 0.37634 0.37634 0.39918 0.40977 0.40979 0.44373 0.45512
0.46319 0.46320
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 6.60748100686273E+01
hartree : 2.34852342509092E+01
xc : -3.09209018586458E+01
Ewald energy : -1.67783490845554E+02
psp_core : 5.63640426658385E+00
local_psp : -1.06760142559925E+02
non_local_psp : 1.73091905100759E+01
electric : -6.62998833105968E-06
kohn_sham : -1.92958896167928E+02
total_energy : -1.92958902797916E+02
total_energy_eV : -5.25067877323853E+03
band_energy : -1.68693516356233E+01
...
Constant unreduced E calculation - final values:
(a. u.)
E: 1.000000000E-04 0.000000000E+00 0.000000000E+00
P: 9.262062411E-05 -2.793769946E-11 -1.188497846E-03
ebar: 5.528437191E-04 -2.764218595E-04 -2.764218595E-04
pbar: -1.226545059E-01 -1.323063718E-01 -1.323063685E-01
e: 6.586192089E-04 -3.293096045E-04 -3.293096045E-04
p: -2.379249180E-02 -3.529104753E-02 -3.529104353E-02
(S.I.), that is V/m for E, and C/m^2 for P
- E: 5.142206319E+07 0.000000000E+00 0.000000000E+00
P: 5.299266917E-03 -1.598448811E-09 -6.799962076E-02
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.06 eV.
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.57346488E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.57359152E-02 sigma(3 1)= -1.03106540E-07
sigma(3 3)= 2.64169724E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.6384E+02 GPa]
- sigma(1 1)= 7.57139379E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.57176638E+02 sigma(3 1)= -3.03349863E-03
- sigma(3 3)= 7.77214030E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0260157145E+01 1.0260157145E+01 1.0260157145E+01 Bohr
amu 9.29063800E+01 6.94100000E+00 1.59994000E+01
berryopt1 -1
berryopt2 4
diemac 6.00000000E+00
ecut 3.00000000E+00 Hartree
efield1 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield2 1.00000000E-04 0.00000000E+00 0.00000000E+00
etotal1 -1.9295889935E+02
etotal2 -1.9295890280E+02
fcart1 8.3160883702E-18 -1.6946978737E-17 -9.0102112641E-02
8.8743400766E-19 6.2417648446E-18 -9.0102112641E-02
-9.3158628192E-19 2.4006262824E-18 -2.6127548634E-02
-2.6663097579E-18 5.8700732344E-18 -2.6127548634E-02
-4.2322553312E-02 5.9062986543E-02 3.8743220425E-02
-2.9988770114E-02 -6.6183899592E-02 3.8743220425E-02
7.2311323425E-02 7.1209130495E-03 3.8743220425E-02
7.2311323425E-02 -7.1209130495E-03 3.8743220425E-02
-2.9988770114E-02 6.6183899592E-02 3.8743220425E-02
-4.2322553312E-02 -5.9062986543E-02 3.8743220425E-02
fcart2 8.8292926195E-04 -2.4391880265E-04 -9.0094911089E-02
8.8292926195E-04 2.4391880265E-04 -9.0094911089E-02
1.2135375593E-04 2.0871266830E-05 -2.6128591298E-02
1.2135375593E-04 -2.0871266830E-05 -2.6128591298E-02
-4.2825821287E-02 5.9121204222E-02 3.9035169075E-02
-3.0229063809E-02 -6.5997498061E-02 3.8632911947E-02
7.2050602079E-02 6.9632963522E-03 3.8555421365E-02
7.2050602079E-02 -6.9632963522E-03 3.8555421365E-02
-3.0229063809E-02 6.5997498061E-02 3.8632911947E-02
-4.2825821287E-02 -5.9121204222E-02 3.9035169075E-02
- fftalg 512
getwfk1 0
getwfk2 1
ixc 7
jdtset 1 2
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
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1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 3.83021364E+01
P mkmem1 10
P mkmem2 20
natom 10
nband1 34
nband2 34
ndtset 2
ngfft 16 16 16
nkpt1 10
nkpt2 20
nstep1 12
nstep2 5
nsym1 6
nsym2 2
ntypat 3
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
rprim 5.3882578138E-01 0.0000000000E+00 8.4241722283E-01
-2.6941289069E-01 4.6663681489E-01 8.4241722283E-01
-2.6941289069E-01 -4.6663681489E-01 8.4241722283E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 161
spgroup2 9
strten1 2.5735234990E-02 2.5735234990E-02 2.6417022261E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.5734648750E-02 2.5735915172E-02 2.6416972387E-02
0.0000000000E+00 -1.0310654026E-07 0.0000000000E+00
symafm1 1 1 1 1 1 1
symafm2 1 1
symrel1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0
symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
toldfe 1.00000000E-10 Hartree
typat 1 1 2 2 3 3 3 3 3 3
wtk1 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
wtk2 0.03125 0.03125 0.03125 0.03125 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.03125 0.03125 0.03125 0.03125
0.06250 0.06250
xangst -6.4370205912E-20 9.8218696505E-20 -8.5303878575E-03
-6.3928213646E-17 -1.6872105684E-18 6.8522519267E+00
-8.3470766842E-17 -1.9915158838E-16 3.8847380230E+00
-3.0462038644E-16 -1.0431386073E-17 1.0745520338E+01
1.4079003709E+00 6.5979245129E-01 5.4571231627E+00
-1.2753472095E+00 8.8938126151E-01 5.4571231627E+00
-1.3255316138E-01 -1.5491737128E+00 5.4571231627E+00
1.3302083189E+00 -9.8440349033E-01 7.7440506009E+00
1.8741427077E-01 1.6441959416E+00 7.7440506009E+00
-1.5176225896E+00 -6.5979245129E-01 7.7440506009E+00
xcart -1.2164206029E-19 1.8560643752E-19 -1.6120096858E-02
-1.2080681596E-16 -3.1883659028E-18 1.2948879535E+01
-1.5773688943E-16 -3.7634196097E-16 7.3410909615E+00
-5.7564910487E-16 -1.9712462865E-17 2.0306090593E+01
2.6605461233E+00 1.2468270375E+00 1.0312468251E+01
-2.4100569502E+00 1.6806870120E+00 1.0312468251E+01
-2.5048917306E-01 -2.9275140495E+00 1.0312468251E+01
2.5137294223E+00 -1.8602530010E+00 1.4634134795E+01
3.5416164515E-01 3.1070800385E+00 1.4634134795E+01
-2.8678910675E+00 -1.2468270375E+00 1.4634134795E+01
xred -6.2167749000E-04 -6.2167749000E-04 -6.2167749000E-04
4.9937832251E-01 4.9937832251E-01 4.9937832251E-01
2.8311188469E-01 2.8311188469E-01 2.8311188469E-01
7.8311188469E-01 7.8311188469E-01 7.8311188469E-01
7.1853575943E-01 3.6749800127E-01 1.0707868171E-01
1.0707868171E-01 7.1853575943E-01 3.6749800127E-01
3.6749800127E-01 1.0707868171E-01 7.1853575943E-01
8.6749800127E-01 2.1853575943E-01 6.0707868171E-01
6.0707868171E-01 8.6749800127E-01 2.1853575943E-01
2.1853575943E-01 6.0707868171E-01 8.6749800127E-01
znucl 41.00000 3.00000 8.00000
================================================================================
- 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [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= 60.0 wall= 60.1
================================================================================
Calculation completed.
.Delivered 139 WARNINGs and 9 COMMENTs to log file.
+Overall time at end (sec) : cpu= 60.0 wall= 60.1
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