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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 19h30 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t51_MPI4-t52_MPI4-t53_MPI4/t51.abi
- output file -> t51_MPI4.abo
- root for input files -> t51_MPI4i
- root for output files -> t51_MPI4o
Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 3
mpw = 168 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 2.520 Mbytes of memory.
P Max. in main chain + fourwf.f
P 12 blocks of mpw integer numbers, for 0.008 Mbytes.
P 53 blocks of mpw real(dp) numbers, for 0.068 Mbytes.
P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
P 38 blocks of nfft real(dp) numbers, for 1.188 Mbytes.
P Additional real(dp) numbers, for 0.256 Mbytes.
P With residue estimated to be 0.969 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.520 Mbytes.
P Main chain + nonlop.f + opernl.f 2.448 Mbytes.
P XC chain 2.159 Mbytes.
P mkrho chain 2.245 Mbytes.
P fourdp chain 2.207 Mbytes.
- parallel k-point chain 2.129 Mbytes.
P newvtr chain 2.191 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.156 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 7.5600000000E+00 7.5600000000E+00 7.5600000000E+00 Bohr
amu 2.69815390E+01
densty 1.20000000E+00
ecut 1.00000000E+01 Hartree
enunit 2
- fftalg 512
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 3.02400000E+01
P mkmem 3
natom 1
nband 6
ngfft 16 16 16
nkpt 10
nline 3
nstep 20
nsym 48
ntypat 1
occ 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occopt 4
prtvol 10
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
timopt 2
tolvrs 1.00000000E-18
tsmear 4.00000000E-02 Hartree
typat 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 10, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 168, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7800000 3.7800000 G(1)= -0.1322751 0.1322751 0.1322751
R(2)= 3.7800000 0.0000000 3.7800000 G(2)= 0.1322751 -0.1322751 0.1322751
R(3)= 3.7800000 3.7800000 0.0000000 G(3)= 0.1322751 0.1322751 -0.1322751
Unit cell volume ucvol= 1.0802030E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
-1.79732697E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 6 bands with npw= 162 for ikpt= 1 by node 0
P newkpt: treating 6 bands with npw= 165 for ikpt= 2 by node 0
P newkpt: treating 6 bands with npw= 163 for ikpt= 3 by node 0
P newkpt: treating 6 bands with npw= 161 for ikpt= 4 by node 1
P newkpt: treating 6 bands with npw= 159 for ikpt= 5 by node 1
P newkpt: treating 6 bands with npw= 165 for ikpt= 6 by node 1
P newkpt: treating 6 bands with npw= 166 for ikpt= 7 by node 2
P newkpt: treating 6 bands with npw= 165 for ikpt= 8 by node 2
P newkpt: treating 6 bands with npw= 168 for ikpt= 9 by node 2
P newkpt: treating 6 bands with npw= 162 for ikpt= 10 by node 3
_setup2: Arith. and geom. avg. npw (full set) are 163.313 163.296
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0924180284267 -2.092E+00 1.514E-02 8.778E-01
prteigrs : about to open file t51_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.35538 Average Vxc (hartree)= -0.34676
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.00564 0.55495 0.68848 0.74613 0.79149 0.88523
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
0.15865 0.24144 0.64028 0.68778 0.75496 0.91648
occupation numbers for kpt# 2
2.00000 2.00115 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
0.07689 0.47524 0.56437 0.61303 0.67172 0.81863
occupation numbers for kpt# 3
2.00000 0.00015 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.11805 0.35884 0.52625 0.60434 0.83533 0.91448
occupation numbers for kpt# 4
2.00000 0.69912 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.03579 0.43850 0.60304 0.79777 0.87676 0.88409
occupation numbers for kpt# 5
2.00000 0.00385 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
0.19915 0.27939 0.44989 0.65042 0.72104 1.04208
occupation numbers for kpt# 6
2.00000 2.04856 0.00190 0.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
0.19769 0.36814 0.43752 0.57605 0.63201 0.78410
occupation numbers for kpt# 7
2.00000 0.37494 0.00402 0.00000 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
0.23773 0.31852 0.40920 0.49125 0.80044 0.95461
occupation numbers for kpt# 8
2.00071 2.07739 0.00102 0.00002 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.04805 0.66907 0.79654 0.79673 0.90976 0.95119
occupation numbers for kpt# 9
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
0.07720 0.32207 0.76161 0.76292 0.83827 0.84184
occupation numbers for kpt# 10
2.00000 2.02679 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 9.67047 Average Vxc (eV)= -9.43576
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.15343 15.10087 18.73440 20.30314 21.53764 24.08842
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
4.31696 6.56998 17.42282 18.71538 20.54351 24.93876
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
2.09239 12.93197 15.35737 16.68144 18.27832 22.27609
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
3.21236 9.76441 14.31987 16.44496 22.73060 24.88415
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.97399 11.93212 16.40967 21.70840 23.85776 24.05740
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
5.41904 7.60266 12.24218 17.69882 19.62037 28.35649
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
5.37938 10.01773 11.90565 15.67519 17.19784 21.33641
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
6.46886 8.66741 11.13489 13.36760 21.78101 25.97636
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-1.30738 18.20636 21.67502 21.68013 24.75594 25.88308
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.10076 8.76384 20.72436 20.76008 22.81039 22.90767
ETOT 2 -2.0931251695280 -7.071E-04 3.249E-04 2.111E-02
prteigrs : about to open file t51_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.35525 Average Vxc (hartree)= -0.34674
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.00620 0.55348 0.68469 0.74549 0.78924 0.88158
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
0.15891 0.24111 0.63893 0.68522 0.75418 0.90952
occupation numbers for kpt# 2
2.00000 2.00112 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
0.07697 0.47505 0.56379 0.61092 0.67140 0.81665
occupation numbers for kpt# 3
2.00000 0.00015 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.11817 0.35869 0.52550 0.60270 0.83382 0.91253
occupation numbers for kpt# 4
2.00000 0.69974 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.03558 0.43788 0.60162 0.79390 0.86897 0.87421
occupation numbers for kpt# 5
2.00000 0.00393 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
0.19941 0.27920 0.44906 0.64813 0.72067 1.02190
occupation numbers for kpt# 6
2.00000 2.04837 0.00200 0.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
0.19787 0.36813 0.43691 0.57402 0.63192 0.78223
occupation numbers for kpt# 7
2.00000 0.37157 0.00411 0.00000 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
0.23795 0.31847 0.40880 0.48937 0.79918 0.95071
occupation numbers for kpt# 8
2.00075 2.07636 0.00092 0.00002 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.04828 0.66735 0.79395 0.79395 0.90215 0.93723
occupation numbers for kpt# 9
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
0.07709 0.32115 0.75863 0.75863 0.83554 0.83558
occupation numbers for kpt# 10
2.00000 2.03946 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 9.66681 Average Vxc (eV)= -9.43536
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.16868 15.06087 18.63133 20.28569 21.47618 23.98903
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
4.32423 6.56094 17.38604 18.64577 20.52232 24.74921
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
2.09450 12.92682 15.34154 16.62385 18.26960 22.22228
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
3.21556 9.76032 14.29963 16.40027 22.68944 24.83120
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.96814 11.91525 16.37080 21.60302 23.64597 23.78840
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
5.42613 7.59744 12.21948 17.63664 19.61031 27.80743
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
5.38443 10.01722 11.88882 15.61985 17.19543 21.28564
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
6.47505 8.66608 11.12397 13.31649 21.74666 25.87001
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-1.31381 18.15952 21.60446 21.60446 24.54874 25.50333
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09760 8.73883 20.64334 20.64334 22.73625 22.73739
ETOT 3 -2.0931343747883 -9.205E-06 3.069E-05 7.170E-05
prteigrs : about to open file t51_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.35500 Average Vxc (hartree)= -0.34673
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.00640 0.55312 0.68399 0.74515 0.78860 0.88107
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
0.15874 0.24082 0.63846 0.68451 0.75386 0.90877
occupation numbers for kpt# 2
2.00000 2.00111 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
0.07677 0.47477 0.56344 0.61026 0.67112 0.81610
occupation numbers for kpt# 3
2.00000 0.00015 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.11797 0.35842 0.52513 0.60216 0.83332 0.91197
occupation numbers for kpt# 4
2.00000 0.70046 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.03538 0.43758 0.60113 0.79296 0.86863 0.87364
occupation numbers for kpt# 5
2.00000 0.00394 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
0.19923 0.27893 0.44869 0.64745 0.72041 1.02082
occupation numbers for kpt# 6
2.00000 2.04829 0.00202 0.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
0.19768 0.36791 0.43654 0.57338 0.63169 0.78170
occupation numbers for kpt# 7
2.00000 0.37048 0.00413 0.00000 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
0.23778 0.31824 0.40851 0.48880 0.79873 0.95006
occupation numbers for kpt# 8
2.00075 2.07613 0.00091 0.00002 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.04848 0.66690 0.79320 0.79320 0.90164 0.93607
occupation numbers for kpt# 9
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
0.07688 0.32086 0.75780 0.75780 0.83492 0.83492
occupation numbers for kpt# 10
2.00000 2.03994 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 9.65999 Average Vxc (eV)= -9.43511
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.17415 15.05115 18.61239 20.27653 21.45883 23.97522
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
4.31940 6.55301 17.37340 18.62637 20.51361 24.72887
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
2.08899 12.91904 15.33210 16.60597 18.26220 22.20732
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
3.21009 9.75302 14.28950 16.38555 22.67572 24.81587
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.96264 11.90704 16.35754 21.57752 23.63656 23.77289
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
5.42133 7.58996 12.20947 17.61793 19.60340 27.77782
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
5.37906 10.01143 11.87897 15.60245 17.18912 21.27121
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
6.47019 8.65978 11.11613 13.30094 21.73452 25.85235
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-1.31925 18.14718 21.58409 21.58409 24.53489 25.47181
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09213 8.73117 20.62069 20.62069 22.71921 22.71934
ETOT 4 -2.0931344077723 -3.298E-08 1.325E-05 3.005E-07
prteigrs : about to open file t51_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.35500 Average Vxc (hartree)= -0.34673
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.00639 0.55311 0.68397 0.74515 0.78858 0.88108
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
0.15874 0.24082 0.63846 0.68449 0.75387 0.90875
occupation numbers for kpt# 2
2.00000 2.00111 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
0.07678 0.47476 0.56345 0.61024 0.67112 0.81611
occupation numbers for kpt# 3
2.00000 0.00015 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.11798 0.35842 0.52513 0.60215 0.83331 0.91196
occupation numbers for kpt# 4
2.00000 0.70059 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.03539 0.43757 0.60112 0.79293 0.86863 0.87363
occupation numbers for kpt# 5
2.00000 0.00394 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
0.19924 0.27893 0.44869 0.64743 0.72042 1.02076
occupation numbers for kpt# 6
2.00000 2.04828 0.00202 0.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
0.19768 0.36793 0.43654 0.57336 0.63169 0.78171
occupation numbers for kpt# 7
2.00000 0.37018 0.00413 0.00000 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
0.23778 0.31824 0.40852 0.48879 0.79872 0.95005
occupation numbers for kpt# 8
2.00075 2.07615 0.00091 0.00002 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.04847 0.66689 0.79318 0.79318 0.90160 0.93603
occupation numbers for kpt# 9
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
0.07689 0.32087 0.75777 0.75777 0.83490 0.83490
occupation numbers for kpt# 10
2.00000 2.03997 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 9.66010 Average Vxc (eV)= -9.43509
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.17388 15.05100 18.61188 20.27644 21.45848 23.97533
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
4.31967 6.55307 17.37329 18.62585 20.51372 24.72834
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
2.08923 12.91900 15.33219 16.60553 18.26221 22.20739
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
3.21032 9.75304 14.28958 16.38532 22.67550 24.81560
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.96290 11.90700 16.35741 21.57670 23.63668 23.77255
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
5.42158 7.58998 12.20959 17.61745 19.60361 27.77624
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
5.37922 10.01182 11.87879 15.60203 17.18920 21.27133
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
6.47038 8.65986 11.11638 13.30071 21.73435 25.85219
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-1.31897 18.14690 21.58346 21.58346 24.53375 25.47071
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09238 8.73123 20.62000 20.62000 22.71885 22.71886
ETOT 5 -2.0931344078394 -6.712E-11 5.884E-07 1.204E-08
prteigrs : about to open file t51_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.35500 Average Vxc (hartree)= -0.34673
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.00639 0.55311 0.68397 0.74515 0.78858 0.88108
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
0.15875 0.24082 0.63846 0.68449 0.75387 0.90875
occupation numbers for kpt# 2
2.00000 2.00111 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
0.07678 0.47477 0.56345 0.61024 0.67112 0.81611
occupation numbers for kpt# 3
2.00000 0.00015 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.11798 0.35842 0.52513 0.60215 0.83331 0.91196
occupation numbers for kpt# 4
2.00000 0.70060 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.03539 0.43757 0.60112 0.79293 0.86863 0.87363
occupation numbers for kpt# 5
2.00000 0.00394 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
0.19924 0.27893 0.44870 0.64743 0.72042 1.02075
occupation numbers for kpt# 6
2.00000 2.04828 0.00202 0.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
0.19768 0.36793 0.43654 0.57337 0.63169 0.78171
occupation numbers for kpt# 7
2.00000 0.37017 0.00413 0.00000 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
0.23778 0.31825 0.40852 0.48879 0.79872 0.95005
occupation numbers for kpt# 8
2.00075 2.07615 0.00091 0.00002 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.04847 0.66689 0.79318 0.79318 0.90159 0.93603
occupation numbers for kpt# 9
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
0.07689 0.32087 0.75777 0.75777 0.83490 0.83490
occupation numbers for kpt# 10
2.00000 2.03998 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 9.66013 Average Vxc (eV)= -9.43509
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.17385 15.05102 18.61190 20.27644 21.45849 23.97534
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
4.31970 6.55309 17.37331 18.62587 20.51373 24.72835
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
2.08926 12.91902 15.33222 16.60555 18.26222 22.20739
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
3.21035 9.75306 14.28961 16.38534 22.67551 24.81560
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.96293 11.90702 16.35743 21.57670 23.63669 23.77258
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
5.42161 7.59000 12.20962 17.61747 19.60361 27.77611
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
5.37925 10.01186 11.87880 15.60206 17.18921 21.27133
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
6.47041 8.65989 11.11641 13.30072 21.73435 25.85219
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-1.31894 18.14691 21.58347 21.58347 24.53353 25.47069
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71888
ETOT 6 -2.0931344078402 -8.118E-13 4.707E-07 3.700E-11
prteigrs : about to open file t51_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.35500 Average Vxc (hartree)= -0.34673
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.00639 0.55311 0.68397 0.74515 0.78858 0.88108
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
0.15875 0.24082 0.63846 0.68449 0.75387 0.90875
occupation numbers for kpt# 2
2.00000 2.00111 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
0.07678 0.47477 0.56345 0.61024 0.67112 0.81611
occupation numbers for kpt# 3
2.00000 0.00015 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.11798 0.35842 0.52513 0.60215 0.83331 0.91196
occupation numbers for kpt# 4
2.00000 0.70060 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.03539 0.43757 0.60112 0.79293 0.86863 0.87363
occupation numbers for kpt# 5
2.00000 0.00394 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
0.19924 0.27893 0.44870 0.64743 0.72042 1.02075
occupation numbers for kpt# 6
2.00000 2.04828 0.00202 0.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
0.19768 0.36793 0.43654 0.57337 0.63169 0.78171
occupation numbers for kpt# 7
2.00000 0.37016 0.00413 0.00000 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
0.23778 0.31825 0.40852 0.48879 0.79872 0.95005
occupation numbers for kpt# 8
2.00075 2.07615 0.00091 0.00002 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.04847 0.66689 0.79318 0.79318 0.90159 0.93603
occupation numbers for kpt# 9
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
0.07689 0.32087 0.75777 0.75777 0.83490 0.83490
occupation numbers for kpt# 10
2.00000 2.03998 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 9.66013 Average Vxc (eV)= -9.43509
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.17385 15.05102 18.61190 20.27644 21.45849 23.97535
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
4.31970 6.55309 17.37332 18.62587 20.51373 24.72835
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
2.08927 12.91902 15.33222 16.60555 18.26222 22.20740
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
3.21036 9.75306 14.28961 16.38534 22.67551 24.81560
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.96293 11.90702 16.35743 21.57670 23.63669 23.77258
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
5.42162 7.59000 12.20962 17.61747 19.60362 27.77609
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
5.37925 10.01186 11.87880 15.60206 17.18921 21.27134
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
6.47041 8.65989 11.11642 13.30072 21.73435 25.85219
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-1.31894 18.14691 21.58347 21.58347 24.53349 25.47069
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
ETOT 7 -2.0931344078402 -2.176E-14 2.217E-08 3.017E-13
prteigrs : about to open file t51_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.35500 Average Vxc (hartree)= -0.34673
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.00639 0.55311 0.68397 0.74515 0.78858 0.88108
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
0.15875 0.24082 0.63846 0.68449 0.75387 0.90875
occupation numbers for kpt# 2
2.00000 2.00111 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
0.07678 0.47477 0.56345 0.61024 0.67112 0.81611
occupation numbers for kpt# 3
2.00000 0.00015 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.11798 0.35842 0.52513 0.60215 0.83331 0.91196
occupation numbers for kpt# 4
2.00000 0.70060 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.03539 0.43757 0.60112 0.79293 0.86863 0.87363
occupation numbers for kpt# 5
2.00000 0.00394 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
0.19924 0.27893 0.44870 0.64743 0.72042 1.02075
occupation numbers for kpt# 6
2.00000 2.04828 0.00202 0.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
0.19768 0.36793 0.43654 0.57337 0.63169 0.78171
occupation numbers for kpt# 7
2.00000 0.37016 0.00413 0.00000 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
0.23778 0.31825 0.40852 0.48879 0.79872 0.95005
occupation numbers for kpt# 8
2.00075 2.07615 0.00091 0.00002 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.04847 0.66689 0.79318 0.79318 0.90159 0.93603
occupation numbers for kpt# 9
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
0.07689 0.32087 0.75777 0.75777 0.83490 0.83490
occupation numbers for kpt# 10
2.00000 2.03998 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 9.66013 Average Vxc (eV)= -9.43509
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.17385 15.05102 18.61190 20.27644 21.45849 23.97535
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
4.31970 6.55309 17.37332 18.62587 20.51373 24.72835
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
2.08927 12.91902 15.33222 16.60555 18.26222 22.20740
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
3.21036 9.75306 14.28961 16.38534 22.67551 24.81560
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.96293 11.90702 16.35743 21.57670 23.63669 23.77258
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
5.42162 7.59000 12.20962 17.61747 19.60362 27.77609
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
5.37925 10.01186 11.87880 15.60206 17.18921 21.27134
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
6.47041 8.65989 11.11642 13.30072 21.73435 25.85219
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-1.31894 18.14691 21.58347 21.58347 24.53348 25.47069
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
ETOT 8 -2.0931344078402 1.865E-14 1.734E-08 1.223E-15
prteigrs : about to open file t51_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.35500 Average Vxc (hartree)= -0.34673
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.00639 0.55311 0.68397 0.74515 0.78858 0.88108
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
0.15875 0.24082 0.63846 0.68449 0.75387 0.90875
occupation numbers for kpt# 2
2.00000 2.00111 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
0.07678 0.47477 0.56345 0.61024 0.67112 0.81611
occupation numbers for kpt# 3
2.00000 0.00015 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.11798 0.35842 0.52513 0.60215 0.83331 0.91196
occupation numbers for kpt# 4
2.00000 0.70060 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.03539 0.43757 0.60112 0.79293 0.86863 0.87363
occupation numbers for kpt# 5
2.00000 0.00394 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
0.19924 0.27893 0.44870 0.64743 0.72042 1.02075
occupation numbers for kpt# 6
2.00000 2.04828 0.00202 0.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
0.19768 0.36793 0.43654 0.57337 0.63169 0.78171
occupation numbers for kpt# 7
2.00000 0.37016 0.00413 0.00000 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
0.23778 0.31825 0.40852 0.48879 0.79872 0.95005
occupation numbers for kpt# 8
2.00075 2.07615 0.00091 0.00002 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.04847 0.66689 0.79318 0.79318 0.90159 0.93603
occupation numbers for kpt# 9
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
0.07689 0.32087 0.75777 0.75777 0.83490 0.83490
occupation numbers for kpt# 10
2.00000 2.03998 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 9.66013 Average Vxc (eV)= -9.43509
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.17385 15.05102 18.61190 20.27644 21.45849 23.97535
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
4.31970 6.55309 17.37332 18.62587 20.51373 24.72835
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
2.08927 12.91902 15.33222 16.60555 18.26222 22.20740
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
3.21036 9.75306 14.28961 16.38534 22.67551 24.81560
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.96293 11.90702 16.35743 21.57670 23.63669 23.77258
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
5.42162 7.59000 12.20962 17.61747 19.60362 27.77609
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
5.37925 10.01186 11.87880 15.60206 17.18921 21.27134
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
6.47041 8.65989 11.11642 13.30072 21.73435 25.85219
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-1.31894 18.14691 21.58347 21.58347 24.53348 25.47069
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
ETOT 9 -2.0931344078402 -6.217E-15 8.629E-10 3.231E-18
prteigrs : about to open file t51_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.35500 Average Vxc (hartree)= -0.34673
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.00639 0.55311 0.68397 0.74515 0.78858 0.88108
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
0.15875 0.24082 0.63846 0.68449 0.75387 0.90875
occupation numbers for kpt# 2
2.00000 2.00111 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
0.07678 0.47477 0.56345 0.61024 0.67112 0.81611
occupation numbers for kpt# 3
2.00000 0.00015 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.11798 0.35842 0.52513 0.60215 0.83331 0.91196
occupation numbers for kpt# 4
2.00000 0.70060 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.03539 0.43757 0.60112 0.79293 0.86863 0.87363
occupation numbers for kpt# 5
2.00000 0.00394 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
0.19924 0.27893 0.44870 0.64743 0.72042 1.02075
occupation numbers for kpt# 6
2.00000 2.04828 0.00202 0.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
0.19768 0.36793 0.43654 0.57337 0.63169 0.78171
occupation numbers for kpt# 7
2.00000 0.37016 0.00413 0.00000 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
0.23778 0.31825 0.40852 0.48879 0.79872 0.95005
occupation numbers for kpt# 8
2.00075 2.07615 0.00091 0.00002 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.04847 0.66689 0.79318 0.79318 0.90159 0.93603
occupation numbers for kpt# 9
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
0.07689 0.32087 0.75777 0.75777 0.83490 0.83490
occupation numbers for kpt# 10
2.00000 2.03998 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 9.66013 Average Vxc (eV)= -9.43509
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.17385 15.05102 18.61190 20.27644 21.45849 23.97535
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
4.31970 6.55309 17.37332 18.62587 20.51373 24.72835
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
2.08927 12.91902 15.33222 16.60555 18.26222 22.20740
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
3.21036 9.75306 14.28961 16.38534 22.67551 24.81560
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.96293 11.90702 16.35743 21.57670 23.63669 23.77258
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
5.42162 7.59000 12.20962 17.61747 19.60362 27.77609
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
5.37925 10.01186 11.87880 15.60206 17.18921 21.27134
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
6.47041 8.65989 11.11642 13.30072 21.73435 25.85219
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-1.31894 18.14691 21.58347 21.58347 24.53348 25.47069
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
ETOT 10 -2.0931344078402 9.326E-15 6.458E-10 2.520E-21
prteigrs : about to open file t51_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.35500 Average Vxc (hartree)= -0.34673
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.00639 0.55311 0.68397 0.74515 0.78858 0.88108
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
0.15875 0.24082 0.63846 0.68449 0.75387 0.90875
occupation numbers for kpt# 2
2.00000 2.00111 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
0.07678 0.47477 0.56345 0.61024 0.67112 0.81611
occupation numbers for kpt# 3
2.00000 0.00015 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.11798 0.35842 0.52513 0.60215 0.83331 0.91196
occupation numbers for kpt# 4
2.00000 0.70060 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.03539 0.43757 0.60112 0.79293 0.86863 0.87363
occupation numbers for kpt# 5
2.00000 0.00394 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
0.19924 0.27893 0.44870 0.64743 0.72042 1.02075
occupation numbers for kpt# 6
2.00000 2.04828 0.00202 0.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
0.19768 0.36793 0.43654 0.57337 0.63169 0.78171
occupation numbers for kpt# 7
2.00000 0.37016 0.00413 0.00000 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
0.23778 0.31825 0.40852 0.48879 0.79872 0.95005
occupation numbers for kpt# 8
2.00075 2.07615 0.00091 0.00002 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.04847 0.66689 0.79318 0.79318 0.90159 0.93603
occupation numbers for kpt# 9
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
0.07689 0.32087 0.75777 0.75777 0.83490 0.83490
occupation numbers for kpt# 10
2.00000 2.03998 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 9.66013 Average Vxc (eV)= -9.43509
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.17385 15.05102 18.61190 20.27644 21.45849 23.97535
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
4.31970 6.55309 17.37332 18.62587 20.51373 24.72835
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
2.08927 12.91902 15.33222 16.60555 18.26222 22.20740
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
3.21036 9.75306 14.28961 16.38534 22.67551 24.81560
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.96293 11.90702 16.35743 21.57670 23.63669 23.77258
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
5.42162 7.59000 12.20962 17.61747 19.60362 27.77609
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
5.37925 10.01186 11.87880 15.60206 17.18921 21.27134
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
6.47041 8.65989 11.11642 13.30072 21.73435 25.85219
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-1.31894 18.14691 21.58347 21.58347 24.53348 25.47069
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
At SCF step 10 vres2 = 2.52E-21 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.70547270E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.70547270E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.70547270E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7800000, 3.7800000, ]
- [ 3.7800000, 0.0000000, 3.7800000, ]
- [ 3.7800000, 3.7800000, 0.0000000, ]
lattice_lengths: [ 5.34573, 5.34573, 5.34573, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0802030E+02
convergence: {deltae: 9.326E-15, res2: 2.520E-21, residm: 6.458E-10, diffor: null, }
etotal : -2.09313441E+00
entropy : 0.00000000E+00
fermie : 3.55003332E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.70547270E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.70547270E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.70547270E-05, ]
pressure_GPa: -5.0177E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89871207
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.257E-12; max= 64.579E-11
-0.1250 -0.2500 0.0000 1 9.41894E-21 kpt; spin; max resid(k); each band:
2.75E-23 5.72E-23 1.48E-24 8.54E-23 3.93E-23 9.42E-21
-0.1250 0.5000 0.0000 1 7.94416E-16 kpt; spin; max resid(k); each band:
2.56E-23 4.78E-23 3.19E-23 8.90E-24 7.88E-23 7.94E-16
-0.2500 -0.3750 0.0000 1 9.09880E-23 kpt; spin; max resid(k); each band:
3.35E-23 6.95E-23 3.77E-23 4.25E-25 9.10E-23 8.16E-23
-0.1250 -0.3750 0.1250 1 9.29836E-17 kpt; spin; max resid(k); each band:
5.15E-23 5.57E-23 3.57E-23 3.37E-23 1.68E-22 9.30E-17
-0.1250 0.2500 0.0000 1 7.21287E-16 kpt; spin; max resid(k); each band:
4.28E-23 2.13E-23 2.45E-23 3.11E-23 2.77E-17 7.21E-16
-0.2500 0.3750 0.0000 1 2.85708E-11 kpt; spin; max resid(k); each band:
5.94E-23 2.63E-23 2.79E-23 8.49E-24 1.01E-22 2.86E-11
-0.3750 0.5000 0.0000 1 9.60312E-23 kpt; spin; max resid(k); each band:
3.32E-23 3.70E-23 6.95E-23 5.93E-25 9.60E-23 4.07E-23
-0.2500 0.5000 0.1250 1 6.75567E-15 kpt; spin; max resid(k); each band:
3.75E-23 7.10E-23 3.46E-23 4.23E-23 7.90E-23 6.76E-15
-0.1250 0.0000 0.0000 1 6.45793E-10 kpt; spin; max resid(k); each band:
9.74E-24 1.14E-22 2.55E-21 2.13E-21 6.46E-10 3.10E-15
-0.3750 0.0000 0.0000 1 6.84307E-13 kpt; spin; max resid(k); each band:
4.50E-24 1.84E-24 2.44E-22 6.66E-22 3.32E-13 6.84E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.560000000000 7.560000000000 7.560000000000 bohr
= 4.000579696940 4.000579696940 4.000579696940 angstroms
prteigrs : about to open file t51_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.35500 Average Vxc (hartree)= -0.34673
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.00639 0.55311 0.68397 0.74515 0.78858 0.88108
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
0.15875 0.24082 0.63846 0.68449 0.75387 0.90875
occupation numbers for kpt# 2
2.00000 2.00111 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
0.07678 0.47477 0.56345 0.61024 0.67112 0.81611
occupation numbers for kpt# 3
2.00000 0.00015 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.11798 0.35842 0.52513 0.60215 0.83331 0.91196
occupation numbers for kpt# 4
2.00000 0.70060 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.03539 0.43757 0.60112 0.79293 0.86863 0.87363
occupation numbers for kpt# 5
2.00000 0.00394 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
0.19924 0.27893 0.44870 0.64743 0.72042 1.02075
occupation numbers for kpt# 6
2.00000 2.04828 0.00202 0.00000 0.00000 0.00000
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
0.19768 0.36793 0.43654 0.57337 0.63169 0.78171
occupation numbers for kpt# 7
2.00000 0.37016 0.00413 0.00000 0.00000 0.00000
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
0.23778 0.31825 0.40852 0.48879 0.79872 0.95005
occupation numbers for kpt# 8
2.00075 2.07615 0.00091 0.00002 0.00000 0.00000
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.04847 0.66689 0.79318 0.79318 0.90159 0.93603
occupation numbers for kpt# 9
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
0.07689 0.32087 0.75777 0.75777 0.83490 0.83490
occupation numbers for kpt# 10
2.00000 2.03998 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 9.66013 Average Vxc (eV)= -9.43509
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.17385 15.05102 18.61190 20.27644 21.45849 23.97535
kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
4.31970 6.55309 17.37332 18.62587 20.51373 24.72835
kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
2.08927 12.91902 15.33222 16.60555 18.26222 22.20740
kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
3.21036 9.75306 14.28961 16.38534 22.67551 24.81560
kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
0.96293 11.90702 16.35743 21.57670 23.63669 23.77258
kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
5.42162 7.59000 12.20962 17.61747 19.60362 27.77609
kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
5.37925 10.01186 11.87880 15.60206 17.18921 21.27134
kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
6.47041 8.65989 11.11642 13.30072 21.73435 25.85219
kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-1.31894 18.14691 21.58347 21.58347 24.53348 25.47069
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
Total charge density [el/Bohr^3]
) Maximum= 3.3277E-02 at reduced coord. 0.8125 0.8750 0.8750
)Next maximum= 3.3277E-02 at reduced coord. 0.4375 0.8750 0.8750
) Minimum= 8.1475E-05 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 1.0537E-03 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 3.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.94953111856086E-01
hartree : 4.66491791562813E-03
xc : -8.09732428869925E-01
Ewald energy : -2.72908456792489E+00
psp_core : -1.66387883282358E-01
local_psp : 3.38461790662723E-01
non_local_psp : 3.74942589959988E-01
internal : -2.09218246968275E+00
'-kT*entropy' : -9.51938157439182E-04
total_energy : -2.09313440784019E+00
total_energy_eV : -5.69570838423131E+01
band_energy : 5.62669024855806E-01
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.000000000000 -0.000000000000 -0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
local psp contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
residual contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.70547270E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.70547270E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.70547270E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.0177E-01 GPa]
- sigma(1 1)= 5.01767306E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.01767306E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.01767306E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5600000000E+00 7.5600000000E+00 7.5600000000E+00 Bohr
amu 2.69815390E+01
densty 1.20000000E+00
ecut 1.00000000E+01 Hartree
enunit 2
etotal -2.0931344078E+00
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 3.02400000E+01
P mkmem 3
natom 1
nband 6
ngfft 16 16 16
nkpt 10
nline 3
nstep 20
nsym 48
ntypat 1
occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.001115 0.000000 0.000000 0.000000 0.000000
2.000000 0.000151 0.000000 0.000000 0.000000 0.000000
2.000000 0.700600 0.000000 0.000000 0.000000 0.000000
2.000000 0.003944 0.000000 0.000000 0.000000 0.000000
2.000002 2.048279 0.002016 0.000000 0.000000 0.000000
2.000001 0.370164 0.004127 0.000000 0.000000 0.000000
2.000753 2.076148 0.000913 0.000023 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.039975 0.000000 0.000000 0.000000 0.000000
occopt 4
prtvol 10
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
strten 1.7054726964E-05 1.7054726964E-05 1.7054726964E-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
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
timopt 2
tolvrs 1.00000000E-18
tsmear 4.00000000E-02 Hartree
typat 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
znucl 13.00000
================================================================================
- Total cpu time (s,m,h): 1.1 0.02 0.000
- Total wall clock time (s,m,h): 1.2 0.02 0.000
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 0.3, wall_time = 0.3
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- get_dtsets_pspheads 0.046 4.1 0.046 3.7 1 -1.00 1.00 1.00
- fourwf%(pot) 0.037 3.4 0.037 3.0 860 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.021 1.9 0.021 1.7 1 -1.00 1.00 1.00
- fourdp 0.014 1.3 0.033 2.7 51 -1.00 0.42 0.42
- abinit(outvars) 0.014 1.2 0.014 1.1 1 -1.00 1.00 1.00
- abinit(after driver) 0.012 1.1 0.012 1.0 1 -1.00 1.00 1.00
- vtorho(MPI) 0.009 0.8 0.009 0.7 10 -1.00 1.00 1.00
- scfcv-scprqt 0.007 0.6 0.019 1.5 10 -1.00 0.38 0.38
- abinit(init,iofn1,herald) 0.007 0.6 0.008 0.6 1 -1.00 0.93 0.93
- others (151) 0.042 3.8 0.049 4.0 -1 -1.00 0.86 0.86
-<END_TIMER>
-
- subtotal 0.208 18.8 0.246 19.9 0.84 0.84
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 1.1, wall_time = 1.2
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- get_dtsets_pspheads 0.183 16.6 0.183 14.8 4 -1.00 1.00 1.00
- fourwf%(pot) 0.123 11.2 0.123 10.0 2870 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.107 9.7 0.107 8.6 4 -1.00 1.00 1.00
- scfcv-scprqt 0.063 5.7 0.075 6.0 40 -1.00 0.85 0.85
- vtorho(MPI) 0.055 5.0 0.055 4.4 40 -1.00 1.00 1.00
- fourdp 0.053 4.8 0.161 13.1 204 -1.00 0.33 0.33
- abinit(init,iofn1,herald) 0.030 2.7 0.030 2.5 4 -1.00 0.98 0.98
- ewald 0.024 2.2 0.024 1.9 4 -1.00 1.00 1.00
- stress 0.021 1.9 0.028 2.3 4 -1.00 0.75 0.75
- nonlop(apply) 0.020 1.8 0.020 1.7 2870 -1.00 0.99 0.99
- ewald2 (+vdw_dftd) 0.020 1.8 0.020 1.6 4 -1.00 1.00 1.00
- abinit(outvars) 0.019 1.7 0.019 1.6 4 -1.00 1.00 1.00
- projbd 0.013 1.1 0.013 1.0 4300 -1.00 0.99 0.99
- abinit(after driver) 0.012 1.1 0.012 1.0 4 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.012 1.0 0.011 0.9 -4 -1.00 1.07 1.07
- vtowfk(ssdiag) 0.009 0.8 0.009 0.7 -4 -1.00 1.00 1.00
- xc:pot/=fourdp 0.007 0.6 0.007 0.6 44 -1.00 1.00 1.00
- mkrho/= 0.006 0.6 0.006 0.5 80 -1.00 1.00 1.00
- others (142) 0.022 2.0 0.022 1.8 -1 -1.00 1.01 1.01
-<END_TIMER>
- subtotal 0.797 72.3 0.925 74.9 0.86 0.86
================================================================================
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= 0.3 wall= 0.3
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.1 wall= 1.3
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