scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/tutoparal/Refs/tparal_bandpw_02_MPI64.abo

2867 lines
194 KiB
Plaintext
Raw Permalink Blame History

.Version 9.5.2 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu10.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Mon 28 Jun 2021.
- ( at 18h57 )
- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/TestBot_MPI64/tutoparal_tparal_bandpw_02_MPI64/tparal_bandpw_02.abi
- output file -> tparal_bandpw_02_MPI64.abo
- root for input files -> tparal_bandpw_02_MPI64i
- root for output files -> tparal_bandpw_02_MPI64o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Au.xml
Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 107 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 640 mffmem = 1 mkmem = 1
mpw = 100 nfft = 27648 nkpt = 1
Pmy_natom= 7
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 27648
================================================================================
P This job should need less than 34.906 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.908 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 2.3010000000E+01 2.3010000000E+01 2.3010000000E+01 Bohr
amu 1.96966540E+02
densfor_pred 6
ecut 5.00000000E+00 Hartree
- fftalg 312
ixc -1012
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 4.60200000E+01
P mkmem 1
natom 107
nband 640
ngfft 48 48 48
ngfftdg 48 48 48
nkpt 1
- npband 16
- npfft 4
nstep 5
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occopt 3
paral_kgb 1
pawecutdg 5.00000000E+00 Hartree
pawmixdg 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
timopt -3
toldfe 1.00000000E-07 Hartree
tsmear 2.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1
useylm 1
wfoptalg 114
xangst 0.0000000000E+00 1.9879254564E+00 1.9879254564E+00
1.9879254564E+00 0.0000000000E+00 1.9879254564E+00
1.9879254564E+00 1.9879254564E+00 0.0000000000E+00
0.0000000000E+00 2.0263310236E+00 6.0881837848E+00
2.0263310236E+00 0.0000000000E+00 6.0881837848E+00
2.0209010573E+00 2.0209010573E+00 4.0442061240E+00
0.0000000000E+00 0.0000000000E+00 4.0488014894E+00
0.0000000000E+00 1.9879254564E+00 1.0188442113E+01
1.9879254564E+00 0.0000000000E+00 1.0188442113E+01
2.0209010573E+00 2.0209010573E+00 8.1321614456E+00
0.0000000000E+00 0.0000000000E+00 8.1275660803E+00
0.0000000000E+00 6.0881837848E+00 2.0263310236E+00
2.0209010573E+00 4.0442061240E+00 2.0209010573E+00
2.0263310236E+00 6.0881837848E+00 0.0000000000E+00
0.0000000000E+00 4.0488014894E+00 0.0000000000E+00
0.0000000000E+00 6.0881837848E+00 6.0881837848E+00
2.0273193191E+00 4.0537146258E+00 6.0881837848E+00
2.0273193191E+00 6.0881837848E+00 4.0537146258E+00
0.0000000000E+00 4.0564400668E+00 4.0564400668E+00
0.0000000000E+00 6.0881837848E+00 1.0150036546E+01
2.0209010573E+00 4.0442061240E+00 1.0155466512E+01
2.0273193191E+00 6.0881837848E+00 8.1226529438E+00
0.0000000000E+00 4.0564400668E+00 8.1199275028E+00
0.0000000000E+00 1.0188442113E+01 1.9879254564E+00
2.0209010573E+00 8.1321614456E+00 2.0209010573E+00
1.9879254564E+00 1.0188442113E+01 0.0000000000E+00
0.0000000000E+00 8.1275660803E+00 0.0000000000E+00
0.0000000000E+00 1.0150036546E+01 6.0881837848E+00
2.0273193191E+00 8.1226529438E+00 6.0881837848E+00
2.0209010573E+00 1.0155466512E+01 4.0442061240E+00
0.0000000000E+00 8.1199275028E+00 4.0564400668E+00
0.0000000000E+00 1.0188442113E+01 1.0188442113E+01
2.0209010573E+00 8.1321614456E+00 1.0155466512E+01
2.0209010573E+00 1.0155466512E+01 8.1321614456E+00
0.0000000000E+00 8.1199275028E+00 8.1199275028E+00
4.0442061240E+00 2.0209010573E+00 2.0209010573E+00
6.0881837848E+00 0.0000000000E+00 2.0263310236E+00
6.0881837848E+00 2.0263310236E+00 0.0000000000E+00
4.0488014894E+00 0.0000000000E+00 0.0000000000E+00
4.0537146258E+00 2.0273193191E+00 6.0881837848E+00
6.0881837848E+00 0.0000000000E+00 6.0881837848E+00
6.0881837848E+00 2.0273193191E+00 4.0537146258E+00
4.0564400668E+00 0.0000000000E+00 4.0564400668E+00
4.0442061240E+00 2.0209010573E+00 1.0155466512E+01
6.0881837848E+00 0.0000000000E+00 1.0150036546E+01
6.0881837848E+00 2.0273193191E+00 8.1226529438E+00
4.0564400668E+00 0.0000000000E+00 8.1199275028E+00
4.0537146258E+00 6.0881837848E+00 2.0273193191E+00
6.0881837848E+00 4.0537146258E+00 2.0273193191E+00
6.0881837848E+00 6.0881837848E+00 0.0000000000E+00
4.0564400668E+00 4.0564400668E+00 0.0000000000E+00
4.0566927952E+00 6.0881837848E+00 6.0881837848E+00
6.0881837848E+00 4.0566927952E+00 6.0881837848E+00
6.0881837848E+00 6.0881837848E+00 4.0566927952E+00
4.0550820334E+00 4.0550820334E+00 4.0550820334E+00
4.0537146258E+00 6.0881837848E+00 1.0149048251E+01
6.0881837848E+00 4.0537146258E+00 1.0149048251E+01
6.0881837848E+00 6.0881837848E+00 8.1196747744E+00
4.0550820334E+00 4.0550820334E+00 8.1212855363E+00
4.0442061240E+00 1.0155466512E+01 2.0209010573E+00
6.0881837848E+00 8.1226529438E+00 2.0273193191E+00
6.0881837848E+00 1.0150036546E+01 0.0000000000E+00
4.0564400668E+00 8.1199275028E+00 0.0000000000E+00
4.0537146258E+00 1.0149048251E+01 6.0881837848E+00
6.0881837848E+00 8.1196747744E+00 6.0881837848E+00
6.0881837848E+00 1.0149048251E+01 4.0537146258E+00
4.0550820334E+00 8.1212855363E+00 4.0550820334E+00
4.0442061240E+00 1.0155466512E+01 1.0155466512E+01
6.0881837848E+00 8.1226529438E+00 1.0149048251E+01
6.0881837848E+00 1.0149048251E+01 8.1226529438E+00
4.0550820334E+00 8.1212855363E+00 8.1212855363E+00
8.1321614456E+00 2.0209010573E+00 2.0209010573E+00
1.0188442113E+01 0.0000000000E+00 1.9879254564E+00
1.0188442113E+01 1.9879254564E+00 0.0000000000E+00
8.1275660803E+00 0.0000000000E+00 0.0000000000E+00
8.1226529438E+00 2.0273193191E+00 6.0881837848E+00
1.0150036546E+01 0.0000000000E+00 6.0881837848E+00
1.0155466512E+01 2.0209010573E+00 4.0442061240E+00
8.1199275028E+00 0.0000000000E+00 4.0564400668E+00
8.1321614456E+00 2.0209010573E+00 1.0155466512E+01
1.0188442113E+01 0.0000000000E+00 1.0188442113E+01
1.0155466512E+01 2.0209010573E+00 8.1321614456E+00
8.1199275028E+00 0.0000000000E+00 8.1199275028E+00
8.1226529438E+00 6.0881837848E+00 2.0273193191E+00
1.0155466512E+01 4.0442061240E+00 2.0209010573E+00
1.0150036546E+01 6.0881837848E+00 0.0000000000E+00
8.1199275028E+00 4.0564400668E+00 0.0000000000E+00
8.1196747744E+00 6.0881837848E+00 6.0881837848E+00
1.0149048251E+01 4.0537146258E+00 6.0881837848E+00
1.0149048251E+01 6.0881837848E+00 4.0537146258E+00
8.1212855363E+00 4.0550820334E+00 4.0550820334E+00
8.1226529438E+00 6.0881837848E+00 1.0149048251E+01
1.0155466512E+01 4.0442061240E+00 1.0155466512E+01
1.0149048251E+01 6.0881837848E+00 8.1226529438E+00
8.1212855363E+00 4.0550820334E+00 8.1212855363E+00
8.1321614456E+00 1.0155466512E+01 2.0209010573E+00
1.0155466512E+01 8.1321614456E+00 2.0209010573E+00
1.0188442113E+01 1.0188442113E+01 0.0000000000E+00
8.1199275028E+00 8.1199275028E+00 0.0000000000E+00
8.1226529438E+00 1.0149048251E+01 6.0881837848E+00
1.0149048251E+01 8.1226529438E+00 6.0881837848E+00
1.0155466512E+01 1.0155466512E+01 4.0442061240E+00
8.1212855363E+00 8.1212855363E+00 4.0550820334E+00
8.1321614456E+00 1.0155466512E+01 1.0155466512E+01
1.0155466512E+01 8.1321614456E+00 1.0155466512E+01
1.0155466512E+01 1.0155466512E+01 8.1321614456E+00
8.1212855363E+00 8.1212855363E+00 8.1212855363E+00
xcart 0.0000000000E+00 3.7566346852E+00 3.7566346852E+00
3.7566346852E+00 0.0000000000E+00 3.7566346852E+00
3.7566346852E+00 3.7566346852E+00 0.0000000000E+00
0.0000000000E+00 3.8292106891E+00 1.1505000000E+01
3.8292106891E+00 0.0000000000E+00 1.1505000000E+01
3.8189495400E+00 3.8189495400E+00 7.6424419993E+00
0.0000000000E+00 0.0000000000E+00 7.6511259814E+00
0.0000000000E+00 3.7566346852E+00 1.9253365315E+01
3.7566346852E+00 0.0000000000E+00 1.9253365315E+01
3.8189495400E+00 3.8189495400E+00 1.5367558001E+01
0.0000000000E+00 0.0000000000E+00 1.5358874019E+01
0.0000000000E+00 1.1505000000E+01 3.8292106891E+00
3.8189495400E+00 7.6424419993E+00 3.8189495400E+00
3.8292106891E+00 1.1505000000E+01 0.0000000000E+00
0.0000000000E+00 7.6511259814E+00 0.0000000000E+00
0.0000000000E+00 1.1505000000E+01 1.1505000000E+01
3.8310782969E+00 7.6604104637E+00 1.1505000000E+01
3.8310782969E+00 1.1505000000E+01 7.6604104637E+00
0.0000000000E+00 7.6655608007E+00 7.6655608007E+00
0.0000000000E+00 1.1505000000E+01 1.9180789311E+01
3.8189495400E+00 7.6424419993E+00 1.9191050460E+01
3.8310782969E+00 1.1505000000E+01 1.5349589536E+01
0.0000000000E+00 7.6655608007E+00 1.5344439199E+01
0.0000000000E+00 1.9253365315E+01 3.7566346852E+00
3.8189495400E+00 1.5367558001E+01 3.8189495400E+00
3.7566346852E+00 1.9253365315E+01 0.0000000000E+00
0.0000000000E+00 1.5358874019E+01 0.0000000000E+00
0.0000000000E+00 1.9180789311E+01 1.1505000000E+01
3.8310782969E+00 1.5349589536E+01 1.1505000000E+01
3.8189495400E+00 1.9191050460E+01 7.6424419993E+00
0.0000000000E+00 1.5344439199E+01 7.6655608007E+00
0.0000000000E+00 1.9253365315E+01 1.9253365315E+01
3.8189495400E+00 1.5367558001E+01 1.9191050460E+01
3.8189495400E+00 1.9191050460E+01 1.5367558001E+01
0.0000000000E+00 1.5344439199E+01 1.5344439199E+01
7.6424419993E+00 3.8189495400E+00 3.8189495400E+00
1.1505000000E+01 0.0000000000E+00 3.8292106891E+00
1.1505000000E+01 3.8292106891E+00 0.0000000000E+00
7.6511259814E+00 0.0000000000E+00 0.0000000000E+00
7.6604104637E+00 3.8310782969E+00 1.1505000000E+01
1.1505000000E+01 0.0000000000E+00 1.1505000000E+01
1.1505000000E+01 3.8310782969E+00 7.6604104637E+00
7.6655608007E+00 0.0000000000E+00 7.6655608007E+00
7.6424419993E+00 3.8189495400E+00 1.9191050460E+01
1.1505000000E+01 0.0000000000E+00 1.9180789311E+01
1.1505000000E+01 3.8310782969E+00 1.5349589536E+01
7.6655608007E+00 0.0000000000E+00 1.5344439199E+01
7.6604104637E+00 1.1505000000E+01 3.8310782969E+00
1.1505000000E+01 7.6604104637E+00 3.8310782969E+00
1.1505000000E+01 1.1505000000E+01 0.0000000000E+00
7.6655608007E+00 7.6655608007E+00 0.0000000000E+00
7.6660383882E+00 1.1505000000E+01 1.1505000000E+01
1.1505000000E+01 7.6660383882E+00 1.1505000000E+01
1.1505000000E+01 1.1505000000E+01 7.6660383882E+00
7.6629944895E+00 7.6629944895E+00 7.6629944895E+00
7.6604104637E+00 1.1505000000E+01 1.9178921703E+01
1.1505000000E+01 7.6604104637E+00 1.9178921703E+01
1.1505000000E+01 1.1505000000E+01 1.5343961612E+01
7.6629944895E+00 7.6629944895E+00 1.5347005511E+01
7.6424419993E+00 1.9191050460E+01 3.8189495400E+00
1.1505000000E+01 1.5349589536E+01 3.8310782969E+00
1.1505000000E+01 1.9180789311E+01 0.0000000000E+00
7.6655608007E+00 1.5344439199E+01 0.0000000000E+00
7.6604104637E+00 1.9178921703E+01 1.1505000000E+01
1.1505000000E+01 1.5343961612E+01 1.1505000000E+01
1.1505000000E+01 1.9178921703E+01 7.6604104637E+00
7.6629944895E+00 1.5347005511E+01 7.6629944895E+00
7.6424419993E+00 1.9191050460E+01 1.9191050460E+01
1.1505000000E+01 1.5349589536E+01 1.9178921703E+01
1.1505000000E+01 1.9178921703E+01 1.5349589536E+01
7.6629944895E+00 1.5347005511E+01 1.5347005511E+01
1.5367558001E+01 3.8189495400E+00 3.8189495400E+00
1.9253365315E+01 0.0000000000E+00 3.7566346852E+00
1.9253365315E+01 3.7566346852E+00 0.0000000000E+00
1.5358874019E+01 0.0000000000E+00 0.0000000000E+00
1.5349589536E+01 3.8310782969E+00 1.1505000000E+01
1.9180789311E+01 0.0000000000E+00 1.1505000000E+01
1.9191050460E+01 3.8189495400E+00 7.6424419993E+00
1.5344439199E+01 0.0000000000E+00 7.6655608007E+00
1.5367558001E+01 3.8189495400E+00 1.9191050460E+01
1.9253365315E+01 0.0000000000E+00 1.9253365315E+01
1.9191050460E+01 3.8189495400E+00 1.5367558001E+01
1.5344439199E+01 0.0000000000E+00 1.5344439199E+01
1.5349589536E+01 1.1505000000E+01 3.8310782969E+00
1.9191050460E+01 7.6424419993E+00 3.8189495400E+00
1.9180789311E+01 1.1505000000E+01 0.0000000000E+00
1.5344439199E+01 7.6655608007E+00 0.0000000000E+00
1.5343961612E+01 1.1505000000E+01 1.1505000000E+01
1.9178921703E+01 7.6604104637E+00 1.1505000000E+01
1.9178921703E+01 1.1505000000E+01 7.6604104637E+00
1.5347005511E+01 7.6629944895E+00 7.6629944895E+00
1.5349589536E+01 1.1505000000E+01 1.9178921703E+01
1.9191050460E+01 7.6424419993E+00 1.9191050460E+01
1.9178921703E+01 1.1505000000E+01 1.5349589536E+01
1.5347005511E+01 7.6629944895E+00 1.5347005511E+01
1.5367558001E+01 1.9191050460E+01 3.8189495400E+00
1.9191050460E+01 1.5367558001E+01 3.8189495400E+00
1.9253365315E+01 1.9253365315E+01 0.0000000000E+00
1.5344439199E+01 1.5344439199E+01 0.0000000000E+00
1.5349589536E+01 1.9178921703E+01 1.1505000000E+01
1.9178921703E+01 1.5349589536E+01 1.1505000000E+01
1.9191050460E+01 1.9191050460E+01 7.6424419993E+00
1.5347005511E+01 1.5347005511E+01 7.6629944895E+00
1.5367558001E+01 1.9191050460E+01 1.9191050460E+01
1.9191050460E+01 1.5367558001E+01 1.9191050460E+01
1.9191050460E+01 1.9191050460E+01 1.5367558001E+01
1.5347005511E+01 1.5347005511E+01 1.5347005511E+01
xred 0.0000000000E+00 1.6326095981E-01 1.6326095981E-01
1.6326095981E-01 0.0000000000E+00 1.6326095981E-01
1.6326095981E-01 1.6326095981E-01 0.0000000000E+00
0.0000000000E+00 1.6641506689E-01 5.0000000000E-01
1.6641506689E-01 0.0000000000E+00 5.0000000000E-01
1.6596912386E-01 1.6596912386E-01 3.3213568011E-01
0.0000000000E+00 0.0000000000E+00 3.3251308046E-01
0.0000000000E+00 1.6326095981E-01 8.3673904019E-01
1.6326095981E-01 0.0000000000E+00 8.3673904019E-01
1.6596912386E-01 1.6596912386E-01 6.6786431989E-01
0.0000000000E+00 0.0000000000E+00 6.6748691954E-01
0.0000000000E+00 5.0000000000E-01 1.6641506689E-01
1.6596912386E-01 3.3213568011E-01 1.6596912386E-01
1.6641506689E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 3.3251308046E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
1.6649623194E-01 3.3291657817E-01 5.0000000000E-01
1.6649623194E-01 5.0000000000E-01 3.3291657817E-01
0.0000000000E+00 3.3314040855E-01 3.3314040855E-01
0.0000000000E+00 5.0000000000E-01 8.3358493311E-01
1.6596912386E-01 3.3213568011E-01 8.3403087614E-01
1.6649623194E-01 5.0000000000E-01 6.6708342183E-01
0.0000000000E+00 3.3314040855E-01 6.6685959145E-01
0.0000000000E+00 8.3673904019E-01 1.6326095981E-01
1.6596912386E-01 6.6786431989E-01 1.6596912386E-01
1.6326095981E-01 8.3673904019E-01 0.0000000000E+00
0.0000000000E+00 6.6748691954E-01 0.0000000000E+00
0.0000000000E+00 8.3358493311E-01 5.0000000000E-01
1.6649623194E-01 6.6708342183E-01 5.0000000000E-01
1.6596912386E-01 8.3403087614E-01 3.3213568011E-01
0.0000000000E+00 6.6685959145E-01 3.3314040855E-01
0.0000000000E+00 8.3673904019E-01 8.3673904019E-01
1.6596912386E-01 6.6786431989E-01 8.3403087614E-01
1.6596912386E-01 8.3403087614E-01 6.6786431989E-01
0.0000000000E+00 6.6685959145E-01 6.6685959145E-01
3.3213568011E-01 1.6596912386E-01 1.6596912386E-01
5.0000000000E-01 0.0000000000E+00 1.6641506689E-01
5.0000000000E-01 1.6641506689E-01 0.0000000000E+00
3.3251308046E-01 0.0000000000E+00 0.0000000000E+00
3.3291657817E-01 1.6649623194E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 1.6649623194E-01 3.3291657817E-01
3.3314040855E-01 0.0000000000E+00 3.3314040855E-01
3.3213568011E-01 1.6596912386E-01 8.3403087614E-01
5.0000000000E-01 0.0000000000E+00 8.3358493311E-01
5.0000000000E-01 1.6649623194E-01 6.6708342183E-01
3.3314040855E-01 0.0000000000E+00 6.6685959145E-01
3.3291657817E-01 5.0000000000E-01 1.6649623194E-01
5.0000000000E-01 3.3291657817E-01 1.6649623194E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
3.3314040855E-01 3.3314040855E-01 0.0000000000E+00
3.3316116420E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 3.3316116420E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 3.3316116420E-01
3.3302887829E-01 3.3302887829E-01 3.3302887829E-01
3.3291657817E-01 5.0000000000E-01 8.3350376806E-01
5.0000000000E-01 3.3291657817E-01 8.3350376806E-01
5.0000000000E-01 5.0000000000E-01 6.6683883580E-01
3.3302887829E-01 3.3302887829E-01 6.6697112171E-01
3.3213568011E-01 8.3403087614E-01 1.6596912386E-01
5.0000000000E-01 6.6708342183E-01 1.6649623194E-01
5.0000000000E-01 8.3358493311E-01 0.0000000000E+00
3.3314040855E-01 6.6685959145E-01 0.0000000000E+00
3.3291657817E-01 8.3350376806E-01 5.0000000000E-01
5.0000000000E-01 6.6683883580E-01 5.0000000000E-01
5.0000000000E-01 8.3350376806E-01 3.3291657817E-01
3.3302887829E-01 6.6697112171E-01 3.3302887829E-01
3.3213568011E-01 8.3403087614E-01 8.3403087614E-01
5.0000000000E-01 6.6708342183E-01 8.3350376806E-01
5.0000000000E-01 8.3350376806E-01 6.6708342183E-01
3.3302887829E-01 6.6697112171E-01 6.6697112171E-01
6.6786431989E-01 1.6596912386E-01 1.6596912386E-01
8.3673904019E-01 0.0000000000E+00 1.6326095981E-01
8.3673904019E-01 1.6326095981E-01 0.0000000000E+00
6.6748691954E-01 0.0000000000E+00 0.0000000000E+00
6.6708342183E-01 1.6649623194E-01 5.0000000000E-01
8.3358493311E-01 0.0000000000E+00 5.0000000000E-01
8.3403087614E-01 1.6596912386E-01 3.3213568011E-01
6.6685959145E-01 0.0000000000E+00 3.3314040855E-01
6.6786431989E-01 1.6596912386E-01 8.3403087614E-01
8.3673904019E-01 0.0000000000E+00 8.3673904019E-01
8.3403087614E-01 1.6596912386E-01 6.6786431989E-01
6.6685959145E-01 0.0000000000E+00 6.6685959145E-01
6.6708342183E-01 5.0000000000E-01 1.6649623194E-01
8.3403087614E-01 3.3213568011E-01 1.6596912386E-01
8.3358493311E-01 5.0000000000E-01 0.0000000000E+00
6.6685959145E-01 3.3314040855E-01 0.0000000000E+00
6.6683883580E-01 5.0000000000E-01 5.0000000000E-01
8.3350376806E-01 3.3291657817E-01 5.0000000000E-01
8.3350376806E-01 5.0000000000E-01 3.3291657817E-01
6.6697112171E-01 3.3302887829E-01 3.3302887829E-01
6.6708342183E-01 5.0000000000E-01 8.3350376806E-01
8.3403087614E-01 3.3213568011E-01 8.3403087614E-01
8.3350376806E-01 5.0000000000E-01 6.6708342183E-01
6.6697112171E-01 3.3302887829E-01 6.6697112171E-01
6.6786431989E-01 8.3403087614E-01 1.6596912386E-01
8.3403087614E-01 6.6786431989E-01 1.6596912386E-01
8.3673904019E-01 8.3673904019E-01 0.0000000000E+00
6.6685959145E-01 6.6685959145E-01 0.0000000000E+00
6.6708342183E-01 8.3350376806E-01 5.0000000000E-01
8.3350376806E-01 6.6708342183E-01 5.0000000000E-01
8.3403087614E-01 8.3403087614E-01 3.3213568011E-01
6.6697112171E-01 6.6697112171E-01 3.3302887829E-01
6.6786431989E-01 8.3403087614E-01 8.3403087614E-01
8.3403087614E-01 6.6786431989E-01 8.3403087614E-01
8.3403087614E-01 8.3403087614E-01 6.6786431989E-01
6.6697112171E-01 6.6697112171E-01 6.6697112171E-01
znucl 79.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 64, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 107, nkpt: 1, mband: 640, nsppol: 1, nspinor: 1, nspden: 1, mpw: 100, }
cutoff_energies: {ecut: 5.0, pawecutdg: 5.0, }
electrons: {nelect: 1.17700000E+03, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 23.0100000 0.0000000 0.0000000 G(1)= 0.0434594 0.0000000 0.0000000
R(2)= 0.0000000 23.0100000 0.0000000 G(2)= 0.0000000 0.0434594 0.0000000
R(3)= 0.0000000 0.0000000 23.0100000 G(3)= 0.0000000 0.0000000 0.0434594
Unit cell volume ucvol= 1.2182877E+04 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 5.000 => boxcut(ratio)= 2.07240
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 5.000 => boxcut(ratio)= 2.07240
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Au.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Au.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Au.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.50000000
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1373 , AA= 0.12544E-03 BB= 0.99099E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.26412037
mmax= 1373
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1209 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.31530554E+06 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 100.000 100.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -3657.7211767984 -3.658E+03 1.079E-02 3.712E+01
ETOT 2 -3654.6060825929 3.115E+00 1.978E-03 6.923E-01
ETOT 3 -3654.8858758622 -2.798E-01 5.805E-04 6.792E-02
ETOT 4 -3654.9082095274 -2.233E-02 8.724E-05 1.623E-03
ETOT 5 -3654.9082768015 -6.727E-05 5.277E-05 1.490E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.90609455E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.90609455E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.90609455E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 6.727E-05 exceeds toldfe= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 23.0100000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 23.0100000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 23.0100000, ]
lattice_lengths: [ 23.01000, 23.01000, 23.01000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2182877E+04
convergence: {deltae: -6.727E-05, res2: 1.490E-04, residm: 5.277E-05, diffor: null, }
etotal : -3.65490828E+03
entropy : 0.00000000E+00
fermie : 2.81463628E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.90609455E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.90609455E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.90609455E-03, ]
pressure_GPa: -1.1492E+02
xred :
- [ 0.0000E+00, 1.6326E-01, 1.6326E-01, Au]
- [ 1.6326E-01, 0.0000E+00, 1.6326E-01, Au]
- [ 1.6326E-01, 1.6326E-01, 0.0000E+00, Au]
- [ 0.0000E+00, 1.6642E-01, 5.0000E-01, Au]
- [ 1.6642E-01, 0.0000E+00, 5.0000E-01, Au]
- [ 1.6597E-01, 1.6597E-01, 3.3214E-01, Au]
- [ 0.0000E+00, 0.0000E+00, 3.3251E-01, Au]
- [ 0.0000E+00, 1.6326E-01, 8.3674E-01, Au]
- [ 1.6326E-01, 0.0000E+00, 8.3674E-01, Au]
- [ 1.6597E-01, 1.6597E-01, 6.6786E-01, Au]
- [ 0.0000E+00, 0.0000E+00, 6.6749E-01, Au]
- [ 0.0000E+00, 5.0000E-01, 1.6642E-01, Au]
- [ 1.6597E-01, 3.3214E-01, 1.6597E-01, Au]
- [ 1.6642E-01, 5.0000E-01, 0.0000E+00, Au]
- [ 0.0000E+00, 3.3251E-01, 0.0000E+00, Au]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Au]
- [ 1.6650E-01, 3.3292E-01, 5.0000E-01, Au]
- [ 1.6650E-01, 5.0000E-01, 3.3292E-01, Au]
- [ 0.0000E+00, 3.3314E-01, 3.3314E-01, Au]
- [ 0.0000E+00, 5.0000E-01, 8.3358E-01, Au]
- [ 1.6597E-01, 3.3214E-01, 8.3403E-01, Au]
- [ 1.6650E-01, 5.0000E-01, 6.6708E-01, Au]
- [ 0.0000E+00, 3.3314E-01, 6.6686E-01, Au]
- [ 0.0000E+00, 8.3674E-01, 1.6326E-01, Au]
- [ 1.6597E-01, 6.6786E-01, 1.6597E-01, Au]
- [ 1.6326E-01, 8.3674E-01, 0.0000E+00, Au]
- [ 0.0000E+00, 6.6749E-01, 0.0000E+00, Au]
- [ 0.0000E+00, 8.3358E-01, 5.0000E-01, Au]
- [ 1.6650E-01, 6.6708E-01, 5.0000E-01, Au]
- [ 1.6597E-01, 8.3403E-01, 3.3214E-01, Au]
- [ 0.0000E+00, 6.6686E-01, 3.3314E-01, Au]
- [ 0.0000E+00, 8.3674E-01, 8.3674E-01, Au]
- [ 1.6597E-01, 6.6786E-01, 8.3403E-01, Au]
- [ 1.6597E-01, 8.3403E-01, 6.6786E-01, Au]
- [ 0.0000E+00, 6.6686E-01, 6.6686E-01, Au]
- [ 3.3214E-01, 1.6597E-01, 1.6597E-01, Au]
- [ 5.0000E-01, 0.0000E+00, 1.6642E-01, Au]
- [ 5.0000E-01, 1.6642E-01, 0.0000E+00, Au]
- [ 3.3251E-01, 0.0000E+00, 0.0000E+00, Au]
- [ 3.3292E-01, 1.6650E-01, 5.0000E-01, Au]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Au]
- [ 5.0000E-01, 1.6650E-01, 3.3292E-01, Au]
- [ 3.3314E-01, 0.0000E+00, 3.3314E-01, Au]
- [ 3.3214E-01, 1.6597E-01, 8.3403E-01, Au]
- [ 5.0000E-01, 0.0000E+00, 8.3358E-01, Au]
- [ 5.0000E-01, 1.6650E-01, 6.6708E-01, Au]
- [ 3.3314E-01, 0.0000E+00, 6.6686E-01, Au]
- [ 3.3292E-01, 5.0000E-01, 1.6650E-01, Au]
- [ 5.0000E-01, 3.3292E-01, 1.6650E-01, Au]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Au]
- [ 3.3314E-01, 3.3314E-01, 0.0000E+00, Au]
- [ 3.3316E-01, 5.0000E-01, 5.0000E-01, Au]
- [ 5.0000E-01, 3.3316E-01, 5.0000E-01, Au]
- [ 5.0000E-01, 5.0000E-01, 3.3316E-01, Au]
- [ 3.3303E-01, 3.3303E-01, 3.3303E-01, Au]
- [ 3.3292E-01, 5.0000E-01, 8.3350E-01, Au]
- [ 5.0000E-01, 3.3292E-01, 8.3350E-01, Au]
- [ 5.0000E-01, 5.0000E-01, 6.6684E-01, Au]
- [ 3.3303E-01, 3.3303E-01, 6.6697E-01, Au]
- [ 3.3214E-01, 8.3403E-01, 1.6597E-01, Au]
- [ 5.0000E-01, 6.6708E-01, 1.6650E-01, Au]
- [ 5.0000E-01, 8.3358E-01, 0.0000E+00, Au]
- [ 3.3314E-01, 6.6686E-01, 0.0000E+00, Au]
- [ 3.3292E-01, 8.3350E-01, 5.0000E-01, Au]
- [ 5.0000E-01, 6.6684E-01, 5.0000E-01, Au]
- [ 5.0000E-01, 8.3350E-01, 3.3292E-01, Au]
- [ 3.3303E-01, 6.6697E-01, 3.3303E-01, Au]
- [ 3.3214E-01, 8.3403E-01, 8.3403E-01, Au]
- [ 5.0000E-01, 6.6708E-01, 8.3350E-01, Au]
- [ 5.0000E-01, 8.3350E-01, 6.6708E-01, Au]
- [ 3.3303E-01, 6.6697E-01, 6.6697E-01, Au]
- [ 6.6786E-01, 1.6597E-01, 1.6597E-01, Au]
- [ 8.3674E-01, 0.0000E+00, 1.6326E-01, Au]
- [ 8.3674E-01, 1.6326E-01, 0.0000E+00, Au]
- [ 6.6749E-01, 0.0000E+00, 0.0000E+00, Au]
- [ 6.6708E-01, 1.6650E-01, 5.0000E-01, Au]
- [ 8.3358E-01, 0.0000E+00, 5.0000E-01, Au]
- [ 8.3403E-01, 1.6597E-01, 3.3214E-01, Au]
- [ 6.6686E-01, 0.0000E+00, 3.3314E-01, Au]
- [ 6.6786E-01, 1.6597E-01, 8.3403E-01, Au]
- [ 8.3674E-01, 0.0000E+00, 8.3674E-01, Au]
- [ 8.3403E-01, 1.6597E-01, 6.6786E-01, Au]
- [ 6.6686E-01, 0.0000E+00, 6.6686E-01, Au]
- [ 6.6708E-01, 5.0000E-01, 1.6650E-01, Au]
- [ 8.3403E-01, 3.3214E-01, 1.6597E-01, Au]
- [ 8.3358E-01, 5.0000E-01, 0.0000E+00, Au]
- [ 6.6686E-01, 3.3314E-01, 0.0000E+00, Au]
- [ 6.6684E-01, 5.0000E-01, 5.0000E-01, Au]
- [ 8.3350E-01, 3.3292E-01, 5.0000E-01, Au]
- [ 8.3350E-01, 5.0000E-01, 3.3292E-01, Au]
- [ 6.6697E-01, 3.3303E-01, 3.3303E-01, Au]
- [ 6.6708E-01, 5.0000E-01, 8.3350E-01, Au]
- [ 8.3403E-01, 3.3214E-01, 8.3403E-01, Au]
- [ 8.3350E-01, 5.0000E-01, 6.6708E-01, Au]
- [ 6.6697E-01, 3.3303E-01, 6.6697E-01, Au]
- [ 6.6786E-01, 8.3403E-01, 1.6597E-01, Au]
- [ 8.3403E-01, 6.6786E-01, 1.6597E-01, Au]
- [ 8.3674E-01, 8.3674E-01, 0.0000E+00, Au]
- [ 6.6686E-01, 6.6686E-01, 0.0000E+00, Au]
- [ 6.6708E-01, 8.3350E-01, 5.0000E-01, Au]
- [ 8.3350E-01, 6.6708E-01, 5.0000E-01, Au]
- [ 8.3403E-01, 8.3403E-01, 3.3214E-01, Au]
- [ 6.6697E-01, 6.6697E-01, 3.3303E-01, Au]
- [ 6.6786E-01, 8.3403E-01, 8.3403E-01, Au]
- [ 8.3403E-01, 6.6786E-01, 8.3403E-01, Au]
- [ 8.3403E-01, 8.3403E-01, 6.6786E-01, Au]
- [ 6.6697E-01, 6.6697E-01, 6.6697E-01, Au]
cartesian_forces: # hartree/bohr
- [ -1.91508608E-19, -6.03656519E-03, -6.03656519E-03, ]
- [ -6.03656519E-03, -4.86371068E-20, -6.03656519E-03, ]
- [ -6.03656519E-03, -6.03656519E-03, -1.01327306E-21, ]
- [ -1.91508608E-19, 7.81279954E-04, -1.01327306E-21, ]
- [ 7.81279954E-04, -4.86371068E-20, -1.01327306E-21, ]
- [ -4.20999079E-05, -4.20999079E-05, -8.76317593E-04, ]
- [ -1.91508608E-19, -4.86371068E-20, -3.38198493E-04, ]
- [ -1.91508608E-19, -6.03656519E-03, 6.03656519E-03, ]
- [ -6.03656519E-03, -4.86371068E-20, 6.03656519E-03, ]
- [ -4.20999079E-05, -4.20999079E-05, 8.76317593E-04, ]
- [ -1.91508608E-19, -4.86371068E-20, 3.38198493E-04, ]
- [ -1.91508608E-19, -4.86371068E-20, 7.81279954E-04, ]
- [ -4.20999079E-05, -8.76317593E-04, -4.20999079E-05, ]
- [ 7.81279954E-04, -4.86371068E-20, -1.01327306E-21, ]
- [ -1.91508608E-19, -3.38198493E-04, -1.01327306E-21, ]
- [ -1.91508608E-19, -4.86371068E-20, -1.01327306E-21, ]
- [ 5.53816666E-04, 1.09061537E-04, -1.01327306E-21, ]
- [ 5.53816666E-04, -4.86371068E-20, 1.09061537E-04, ]
- [ -1.91508608E-19, 7.29447198E-04, 7.29447198E-04, ]
- [ -1.91508608E-19, -4.86371068E-20, -7.81279954E-04, ]
- [ -4.20999079E-05, -8.76317593E-04, 4.20999079E-05, ]
- [ 5.53816666E-04, -4.86371068E-20, -1.09061537E-04, ]
- [ -1.91508608E-19, 7.29447198E-04, -7.29447198E-04, ]
- [ -1.91508608E-19, 6.03656519E-03, -6.03656519E-03, ]
- [ -4.20999079E-05, 8.76317593E-04, -4.20999079E-05, ]
- [ -6.03656519E-03, 6.03656519E-03, -1.01327306E-21, ]
- [ -1.91508608E-19, 3.38198493E-04, -1.01327306E-21, ]
- [ -1.91508608E-19, -7.81279954E-04, -1.01327306E-21, ]
- [ 5.53816666E-04, -1.09061537E-04, -1.01327306E-21, ]
- [ -4.20999079E-05, 4.20999079E-05, -8.76317593E-04, ]
- [ -1.91508608E-19, -7.29447198E-04, 7.29447198E-04, ]
- [ -1.91508608E-19, 6.03656519E-03, 6.03656519E-03, ]
- [ -4.20999079E-05, 8.76317593E-04, 4.20999079E-05, ]
- [ -4.20999079E-05, 4.20999079E-05, 8.76317593E-04, ]
- [ -1.91508608E-19, -7.29447198E-04, -7.29447198E-04, ]
- [ -8.76317593E-04, -4.20999079E-05, -4.20999079E-05, ]
- [ -1.91508608E-19, -4.86371068E-20, 7.81279954E-04, ]
- [ -1.91508608E-19, 7.81279954E-04, -1.01327306E-21, ]
- [ -3.38198493E-04, -4.86371068E-20, -1.01327306E-21, ]
- [ 1.09061537E-04, 5.53816666E-04, -1.01327306E-21, ]
- [ -1.91508608E-19, -4.86371068E-20, -1.01327306E-21, ]
- [ -1.91508608E-19, 5.53816666E-04, 1.09061537E-04, ]
- [ 7.29447198E-04, -4.86371068E-20, 7.29447198E-04, ]
- [ -8.76317593E-04, -4.20999079E-05, 4.20999079E-05, ]
- [ -1.91508608E-19, -4.86371068E-20, -7.81279954E-04, ]
- [ -1.91508608E-19, 5.53816666E-04, -1.09061537E-04, ]
- [ 7.29447198E-04, -4.86371068E-20, -7.29447198E-04, ]
- [ 1.09061537E-04, -4.86371068E-20, 5.53816666E-04, ]
- [ -1.91508608E-19, 1.09061537E-04, 5.53816666E-04, ]
- [ -1.91508608E-19, -4.86371068E-20, -1.01327306E-21, ]
- [ 7.29447198E-04, 7.29447198E-04, -1.01327306E-21, ]
- [ -2.53029164E-06, -4.86371068E-20, -1.01327306E-21, ]
- [ -1.91508608E-19, -2.53029164E-06, -1.01327306E-21, ]
- [ -1.91508608E-19, -4.86371068E-20, -2.53029164E-06, ]
- [ 5.49513081E-04, 5.49513081E-04, 5.49513081E-04, ]
- [ 1.09061537E-04, -4.86371068E-20, -5.53816666E-04, ]
- [ -1.91508608E-19, 1.09061537E-04, -5.53816666E-04, ]
- [ -1.91508608E-19, -4.86371068E-20, 2.53029164E-06, ]
- [ 5.49513081E-04, 5.49513081E-04, -5.49513081E-04, ]
- [ -8.76317593E-04, 4.20999079E-05, -4.20999079E-05, ]
- [ -1.91508608E-19, -1.09061537E-04, 5.53816666E-04, ]
- [ -1.91508608E-19, -7.81279954E-04, -1.01327306E-21, ]
- [ 7.29447198E-04, -7.29447198E-04, -1.01327306E-21, ]
- [ 1.09061537E-04, -5.53816666E-04, -1.01327306E-21, ]
- [ -1.91508608E-19, 2.53029164E-06, -1.01327306E-21, ]
- [ -1.91508608E-19, -5.53816666E-04, 1.09061537E-04, ]
- [ 5.49513081E-04, -5.49513081E-04, 5.49513081E-04, ]
- [ -8.76317593E-04, 4.20999079E-05, 4.20999079E-05, ]
- [ -1.91508608E-19, -1.09061537E-04, -5.53816666E-04, ]
- [ -1.91508608E-19, -5.53816666E-04, -1.09061537E-04, ]
- [ 5.49513081E-04, -5.49513081E-04, -5.49513081E-04, ]
- [ 8.76317593E-04, -4.20999079E-05, -4.20999079E-05, ]
- [ 6.03656519E-03, -4.86371068E-20, -6.03656519E-03, ]
- [ 6.03656519E-03, -6.03656519E-03, -1.01327306E-21, ]
- [ 3.38198493E-04, -4.86371068E-20, -1.01327306E-21, ]
- [ -1.09061537E-04, 5.53816666E-04, -1.01327306E-21, ]
- [ -7.81279954E-04, -4.86371068E-20, -1.01327306E-21, ]
- [ 4.20999079E-05, -4.20999079E-05, -8.76317593E-04, ]
- [ -7.29447198E-04, -4.86371068E-20, 7.29447198E-04, ]
- [ 8.76317593E-04, -4.20999079E-05, 4.20999079E-05, ]
- [ 6.03656519E-03, -4.86371068E-20, 6.03656519E-03, ]
- [ 4.20999079E-05, -4.20999079E-05, 8.76317593E-04, ]
- [ -7.29447198E-04, -4.86371068E-20, -7.29447198E-04, ]
- [ -1.09061537E-04, -4.86371068E-20, 5.53816666E-04, ]
- [ 4.20999079E-05, -8.76317593E-04, -4.20999079E-05, ]
- [ -7.81279954E-04, -4.86371068E-20, -1.01327306E-21, ]
- [ -7.29447198E-04, 7.29447198E-04, -1.01327306E-21, ]
- [ 2.53029164E-06, -4.86371068E-20, -1.01327306E-21, ]
- [ -5.53816666E-04, 1.09061537E-04, -1.01327306E-21, ]
- [ -5.53816666E-04, -4.86371068E-20, 1.09061537E-04, ]
- [ -5.49513081E-04, 5.49513081E-04, 5.49513081E-04, ]
- [ -1.09061537E-04, -4.86371068E-20, -5.53816666E-04, ]
- [ 4.20999079E-05, -8.76317593E-04, 4.20999079E-05, ]
- [ -5.53816666E-04, -4.86371068E-20, -1.09061537E-04, ]
- [ -5.49513081E-04, 5.49513081E-04, -5.49513081E-04, ]
- [ 8.76317593E-04, 4.20999079E-05, -4.20999079E-05, ]
- [ 4.20999079E-05, 8.76317593E-04, -4.20999079E-05, ]
- [ 6.03656519E-03, 6.03656519E-03, -1.01327306E-21, ]
- [ -7.29447198E-04, -7.29447198E-04, -1.01327306E-21, ]
- [ -1.09061537E-04, -5.53816666E-04, -1.01327306E-21, ]
- [ -5.53816666E-04, -1.09061537E-04, -1.01327306E-21, ]
- [ 4.20999079E-05, 4.20999079E-05, -8.76317593E-04, ]
- [ -5.49513081E-04, -5.49513081E-04, 5.49513081E-04, ]
- [ 8.76317593E-04, 4.20999079E-05, 4.20999079E-05, ]
- [ 4.20999079E-05, 8.76317593E-04, 4.20999079E-05, ]
- [ 4.20999079E-05, 4.20999079E-05, 8.76317593E-04, ]
- [ -5.49513081E-04, -5.49513081E-04, -5.49513081E-04, ]
force_length_stats: {min: 1.97590845E-19, max: 8.53699236E-03, mean: 1.57461709E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 9.53019923
2 2.50000 9.53019923
3 2.50000 9.53019923
4 2.50000 9.64843533
5 2.50000 9.64843533
6 2.50000 9.58755492
7 2.50000 9.61942340
8 2.50000 9.53019923
9 2.50000 9.53019923
10 2.50000 9.58755492
11 2.50000 9.61942340
12 2.50000 9.64843533
13 2.50000 9.58755492
14 2.50000 9.64843533
15 2.50000 9.61942340
16 2.50000 9.65279679
17 2.50000 9.63426647
18 2.50000 9.63426647
19 2.50000 9.64994075
20 2.50000 9.64843533
21 2.50000 9.58755492
22 2.50000 9.63426647
23 2.50000 9.64994075
24 2.50000 9.53019923
25 2.50000 9.58755492
26 2.50000 9.53019923
27 2.50000 9.61942340
28 2.50000 9.64843533
29 2.50000 9.63426647
30 2.50000 9.58755492
31 2.50000 9.64994075
32 2.50000 9.53019923
33 2.50000 9.58755492
34 2.50000 9.58755492
35 2.50000 9.64994075
36 2.50000 9.58755492
37 2.50000 9.64843533
38 2.50000 9.64843533
39 2.50000 9.61942340
40 2.50000 9.63426647
41 2.50000 9.65279679
42 2.50000 9.63426647
43 2.50000 9.64994075
44 2.50000 9.58755492
45 2.50000 9.64843533
46 2.50000 9.63426647
47 2.50000 9.64994075
48 2.50000 9.63426647
49 2.50000 9.63426647
50 2.50000 9.65279679
51 2.50000 9.64994075
52 2.50000 9.64558836
53 2.50000 9.64558836
54 2.50000 9.64558836
55 2.50000 9.62970301
56 2.50000 9.63426647
57 2.50000 9.63426647
58 2.50000 9.64558836
59 2.50000 9.62970301
60 2.50000 9.58755492
61 2.50000 9.63426647
62 2.50000 9.64843533
63 2.50000 9.64994075
64 2.50000 9.63426647
65 2.50000 9.64558836
66 2.50000 9.63426647
67 2.50000 9.62970301
68 2.50000 9.58755492
69 2.50000 9.63426647
70 2.50000 9.63426647
71 2.50000 9.62970301
72 2.50000 9.58755492
73 2.50000 9.53019923
74 2.50000 9.53019923
75 2.50000 9.61942340
76 2.50000 9.63426647
77 2.50000 9.64843533
78 2.50000 9.58755492
79 2.50000 9.64994075
80 2.50000 9.58755492
81 2.50000 9.53019923
82 2.50000 9.58755492
83 2.50000 9.64994075
84 2.50000 9.63426647
85 2.50000 9.58755492
86 2.50000 9.64843533
87 2.50000 9.64994075
88 2.50000 9.64558836
89 2.50000 9.63426647
90 2.50000 9.63426647
91 2.50000 9.62970301
92 2.50000 9.63426647
93 2.50000 9.58755492
94 2.50000 9.63426647
95 2.50000 9.62970301
96 2.50000 9.58755492
97 2.50000 9.58755492
98 2.50000 9.53019923
99 2.50000 9.64994075
100 2.50000 9.63426647
101 2.50000 9.63426647
102 2.50000 9.58755492
103 2.50000 9.62970301
104 2.50000 9.58755492
105 2.50000 9.58755492
106 2.50000 9.58755492
107 2.50000 9.62970301
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 457.326462819574203
Compensation charge over fft grid = 457.002751913944735
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.47564 -1.96055 0.00005 0.00005 0.00000 -0.00062 -0.00062 0.00000 0.00000 -0.00012 -0.00005 0.00000 ...
-1.96055 9.35364 -0.00020 -0.00020 0.00000 0.00224 0.00224 0.00000 0.00000 -0.00004 0.00001 0.00000 ...
0.00005 -0.00020 0.05201 -0.00002 0.00000 -0.66185 0.00029 0.00000 0.00000 0.00005 -0.00004 0.00000 ...
0.00005 -0.00020 -0.00002 0.05201 0.00000 0.00029 -0.66185 0.00000 0.00000 0.00005 0.00008 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05203 0.00000 0.00000 -0.66217 0.00005 0.00000 0.00000 0.00005 ...
-0.00062 0.00224 -0.66185 0.00029 0.00000 10.66031 -0.00346 0.00000 0.00000 -0.00019 0.00024 0.00000 ...
-0.00062 0.00224 0.00029 -0.66185 0.00000 -0.00346 10.66031 0.00000 0.00000 -0.00019 -0.00040 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.66217 0.00000 0.00000 10.66415 -0.00028 0.00000 0.00000 -0.00028 ...
0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00028 -0.33596 0.00000 0.00000 0.00031 ...
-0.00012 -0.00004 0.00005 0.00005 0.00000 -0.00019 -0.00019 0.00000 0.00000 -0.33502 0.00031 0.00000 ...
-0.00005 0.00001 -0.00004 0.00008 0.00000 0.00024 -0.00040 0.00000 0.00000 0.00031 -0.33482 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00028 0.00031 0.00000 0.00000 -0.33596 ...
... only 12 components have been written...
Atom #107
0.47595 -1.96172 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 ...
-1.96172 9.35799 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.05202 -0.00000 -0.00000 -0.66216 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.05202 -0.00000 0.00001 -0.66216 0.00001 0.00000 0.00001 0.00001 0.00001 ...
0.00000 -0.00000 -0.00000 -0.00000 0.05202 0.00001 0.00001 -0.66216 0.00001 0.00000 -0.00000 0.00001 ...
-0.00001 0.00001 -0.66216 0.00001 0.00001 10.66474 -0.00007 -0.00007 -0.00004 -0.00004 0.00002 -0.00000 ...
-0.00001 0.00001 0.00001 -0.66216 0.00001 -0.00007 10.66474 -0.00007 -0.00000 -0.00004 -0.00004 -0.00004 ...
-0.00001 0.00001 0.00001 0.00001 -0.66216 -0.00007 -0.00007 10.66474 -0.00004 -0.00000 0.00002 -0.00004 ...
-0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00000 -0.00004 -0.33661 0.00000 -0.00002 0.00000 ...
-0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00000 0.00000 -0.33661 0.00001 0.00000 ...
0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00001 -0.33579 0.00001 ...
-0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00001 -0.33661 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.19822 0.00466 -0.00577 -0.00577 0.00000 0.00002 0.00002 0.00000 0.00000 0.03098 0.01062 0.00000 ...
0.00466 0.00026 0.00116 0.00116 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00044 -0.00019 0.00000 ...
-0.00577 0.00116 1.07124 -0.11138 0.00000 0.00788 -0.00066 0.00000 0.00000 -0.01464 -0.00538 0.00000 ...
-0.00577 0.00116 -0.11138 1.07124 0.00000 -0.00066 0.00788 0.00000 0.00000 -0.01464 -0.00390 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.22147 0.00000 0.00000 0.00822 -0.00440 0.00000 0.00000 -0.00440 ...
0.00002 0.00001 0.00788 -0.00066 0.00000 0.00011 -0.00001 0.00000 0.00000 -0.00035 0.00018 0.00000 ...
0.00002 0.00001 -0.00066 0.00788 0.00000 -0.00001 0.00011 0.00000 0.00000 -0.00035 -0.00033 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00822 0.00000 0.00000 0.00012 -0.00040 0.00000 0.00000 -0.00040 ...
0.00000 0.00000 0.00000 0.00000 -0.00440 0.00000 0.00000 -0.00040 2.02863 0.00000 0.00000 -0.00808 ...
0.03098 -0.00044 -0.01464 -0.01464 0.00000 -0.00035 -0.00035 0.00000 0.00000 2.06923 0.00775 0.00000 ...
0.01062 -0.00019 -0.00538 -0.00390 0.00000 0.00018 -0.00033 0.00000 0.00000 0.00775 2.08538 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00440 0.00000 0.00000 -0.00040 -0.00808 0.00000 0.00000 2.02863 ...
... only 12 components have been written...
Atom #107
1.17127 0.00560 -0.00241 -0.00241 -0.00241 -0.00001 -0.00001 -0.00001 0.00099 0.00099 0.00000 0.00099 ...
0.00560 0.00025 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00241 0.00008 1.16819 -0.00129 -0.00129 0.00845 0.00001 0.00001 0.00054 0.00054 -0.00026 0.00060 ...
-0.00241 0.00008 -0.00129 1.16819 -0.00129 0.00001 0.00845 0.00001 0.00060 0.00054 0.00053 0.00054 ...
-0.00241 0.00008 -0.00129 -0.00129 1.16819 0.00001 0.00001 0.00845 0.00054 0.00060 -0.00026 0.00054 ...
-0.00001 0.00000 0.00845 0.00001 0.00001 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00000 ...
-0.00001 0.00000 0.00001 0.00845 0.00001 0.00000 0.00013 0.00000 0.00000 -0.00004 -0.00002 -0.00004 ...
-0.00001 0.00000 0.00001 0.00001 0.00845 0.00000 0.00000 0.00013 -0.00004 0.00000 0.00001 -0.00004 ...
0.00099 -0.00000 0.00054 0.00060 0.00054 -0.00004 0.00000 -0.00004 2.04351 -0.00084 -0.00089 -0.00084 ...
0.00099 -0.00000 0.00054 0.00054 0.00060 -0.00004 -0.00004 0.00000 -0.00084 2.04351 0.00044 -0.00084 ...
0.00000 0.00000 -0.00026 0.00053 -0.00026 0.00001 -0.00002 0.00001 -0.00089 0.00044 2.09173 0.00044 ...
0.00099 -0.00000 0.00060 0.00054 0.00054 0.00000 -0.00004 -0.00004 -0.00084 -0.00084 0.00044 2.04351 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.119E-08; max= 52.772E-06
reduced coordinates (array xred) for 107 atoms
0.000000000000 0.163260959810 0.163260959810
0.163260959810 0.000000000000 0.163260959810
0.163260959810 0.163260959810 0.000000000000
0.000000000000 0.166415066890 0.500000000000
0.166415066890 0.000000000000 0.500000000000
0.165969123860 0.165969123860 0.332135680110
0.000000000000 0.000000000000 0.332513080460
0.000000000000 0.163260959810 0.836739040190
0.163260959810 0.000000000000 0.836739040190
0.165969123860 0.165969123860 0.667864319890
0.000000000000 0.000000000000 0.667486919540
0.000000000000 0.500000000000 0.166415066890
0.165969123860 0.332135680110 0.165969123860
0.166415066890 0.500000000000 0.000000000000
0.000000000000 0.332513080460 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.166496231940 0.332916578170 0.500000000000
0.166496231940 0.500000000000 0.332916578170
0.000000000000 0.333140408550 0.333140408550
0.000000000000 0.500000000000 0.833584933110
0.165969123860 0.332135680110 0.834030876140
0.166496231940 0.500000000000 0.667083421830
0.000000000000 0.333140408550 0.666859591450
0.000000000000 0.836739040190 0.163260959810
0.165969123860 0.667864319890 0.165969123860
0.163260959810 0.836739040190 0.000000000000
0.000000000000 0.667486919540 0.000000000000
0.000000000000 0.833584933110 0.500000000000
0.166496231940 0.667083421830 0.500000000000
0.165969123860 0.834030876140 0.332135680110
0.000000000000 0.666859591450 0.333140408550
0.000000000000 0.836739040190 0.836739040190
0.165969123860 0.667864319890 0.834030876140
0.165969123860 0.834030876140 0.667864319890
0.000000000000 0.666859591450 0.666859591450
0.332135680110 0.165969123860 0.165969123860
0.500000000000 0.000000000000 0.166415066890
0.500000000000 0.166415066890 0.000000000000
0.332513080460 0.000000000000 0.000000000000
0.332916578170 0.166496231940 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.166496231940 0.332916578170
0.333140408550 0.000000000000 0.333140408550
0.332135680110 0.165969123860 0.834030876140
0.500000000000 0.000000000000 0.833584933110
0.500000000000 0.166496231940 0.667083421830
0.333140408550 0.000000000000 0.666859591450
0.332916578170 0.500000000000 0.166496231940
0.500000000000 0.332916578170 0.166496231940
0.500000000000 0.500000000000 0.000000000000
0.333140408550 0.333140408550 0.000000000000
0.333161164200 0.500000000000 0.500000000000
0.500000000000 0.333161164200 0.500000000000
0.500000000000 0.500000000000 0.333161164200
0.333028878290 0.333028878290 0.333028878290
0.332916578170 0.500000000000 0.833503768060
0.500000000000 0.332916578170 0.833503768060
0.500000000000 0.500000000000 0.666838835800
0.333028878290 0.333028878290 0.666971121710
0.332135680110 0.834030876140 0.165969123860
0.500000000000 0.667083421830 0.166496231940
0.500000000000 0.833584933110 0.000000000000
0.333140408550 0.666859591450 0.000000000000
0.332916578170 0.833503768060 0.500000000000
0.500000000000 0.666838835800 0.500000000000
0.500000000000 0.833503768060 0.332916578170
0.333028878290 0.666971121710 0.333028878290
0.332135680110 0.834030876140 0.834030876140
0.500000000000 0.667083421830 0.833503768060
0.500000000000 0.833503768060 0.667083421830
0.333028878290 0.666971121710 0.666971121710
0.667864319890 0.165969123860 0.165969123860
0.836739040190 0.000000000000 0.163260959810
0.836739040190 0.163260959810 0.000000000000
0.667486919540 0.000000000000 0.000000000000
0.667083421830 0.166496231940 0.500000000000
0.833584933110 0.000000000000 0.500000000000
0.834030876140 0.165969123860 0.332135680110
0.666859591450 0.000000000000 0.333140408550
0.667864319890 0.165969123860 0.834030876140
0.836739040190 0.000000000000 0.836739040190
0.834030876140 0.165969123860 0.667864319890
0.666859591450 0.000000000000 0.666859591450
0.667083421830 0.500000000000 0.166496231940
0.834030876140 0.332135680110 0.165969123860
0.833584933110 0.500000000000 0.000000000000
0.666859591450 0.333140408550 0.000000000000
0.666838835800 0.500000000000 0.500000000000
0.833503768060 0.332916578170 0.500000000000
0.833503768060 0.500000000000 0.332916578170
0.666971121710 0.333028878290 0.333028878290
0.667083421830 0.500000000000 0.833503768060
0.834030876140 0.332135680110 0.834030876140
0.833503768060 0.500000000000 0.667083421830
0.666971121710 0.333028878290 0.666971121710
0.667864319890 0.834030876140 0.165969123860
0.834030876140 0.667864319890 0.165969123860
0.836739040190 0.836739040190 0.000000000000
0.666859591450 0.666859591450 0.000000000000
0.667083421830 0.833503768060 0.500000000000
0.833503768060 0.667083421830 0.500000000000
0.834030876140 0.834030876140 0.332135680110
0.666971121710 0.666971121710 0.333028878290
0.667864319890 0.834030876140 0.834030876140
0.834030876140 0.667864319890 0.834030876140
0.834030876140 0.834030876140 0.667864319890
0.666971121710 0.666971121710 0.666971121710
rms dE/dt= 3.9139E-02; max dE/dt= 1.3890E-01; dE/dt below (all hartree)
1 0.000000000000 0.138901364987 0.138901364987
2 0.138901364987 0.000000000000 0.138901364987
3 0.138901364987 0.138901364987 0.000000000000
4 0.000000000000 -0.017977251749 0.000000000000
5 -0.017977251749 0.000000000000 0.000000000000
6 0.000968718881 0.000968718881 0.020164067816
7 0.000000000000 0.000000000000 0.007781947330
8 0.000000000000 0.138901364987 -0.138901364987
9 0.138901364987 0.000000000000 -0.138901364987
10 0.000968718881 0.000968718881 -0.020164067816
11 0.000000000000 0.000000000000 -0.007781947330
12 0.000000000000 0.000000000000 -0.017977251749
13 0.000968718881 0.020164067816 0.000968718881
14 -0.017977251749 0.000000000000 0.000000000000
15 0.000000000000 0.007781947330 0.000000000000
16 0.000000000000 0.000000000000 0.000000000000
17 -0.012743321487 -0.002509505961 0.000000000000
18 -0.012743321487 0.000000000000 -0.002509505961
19 0.000000000000 -0.016784580025 -0.016784580025
20 0.000000000000 0.000000000000 0.017977251749
21 0.000968718881 0.020164067816 -0.000968718881
22 -0.012743321487 0.000000000000 0.002509505961
23 0.000000000000 -0.016784580025 0.016784580025
24 0.000000000000 -0.138901364987 0.138901364987
25 0.000968718881 -0.020164067816 0.000968718881
26 0.138901364987 -0.138901364987 0.000000000000
27 0.000000000000 -0.007781947330 0.000000000000
28 0.000000000000 0.017977251749 0.000000000000
29 -0.012743321487 0.002509505961 0.000000000000
30 0.000968718881 -0.000968718881 0.020164067816
31 0.000000000000 0.016784580025 -0.016784580025
32 0.000000000000 -0.138901364987 -0.138901364987
33 0.000968718881 -0.020164067816 -0.000968718881
34 0.000968718881 -0.000968718881 -0.020164067816
35 0.000000000000 0.016784580025 0.016784580025
36 0.020164067816 0.000968718881 0.000968718881
37 0.000000000000 0.000000000000 -0.017977251749
38 0.000000000000 -0.017977251749 0.000000000000
39 0.007781947330 0.000000000000 0.000000000000
40 -0.002509505961 -0.012743321487 0.000000000000
41 0.000000000000 0.000000000000 0.000000000000
42 0.000000000000 -0.012743321487 -0.002509505961
43 -0.016784580025 0.000000000000 -0.016784580025
44 0.020164067816 0.000968718881 -0.000968718881
45 0.000000000000 0.000000000000 0.017977251749
46 0.000000000000 -0.012743321487 0.002509505961
47 -0.016784580025 0.000000000000 0.016784580025
48 -0.002509505961 0.000000000000 -0.012743321487
49 0.000000000000 -0.002509505961 -0.012743321487
50 0.000000000000 0.000000000000 0.000000000000
51 -0.016784580025 -0.016784580025 0.000000000000
52 0.000058222011 0.000000000000 0.000000000000
53 0.000000000000 0.000058222011 0.000000000000
54 0.000000000000 0.000000000000 0.000058222011
55 -0.012644296004 -0.012644296004 -0.012644296004
56 -0.002509505961 0.000000000000 0.012743321487
57 -0.000000000000 -0.002509505961 0.012743321487
58 0.000000000000 0.000000000000 -0.000058222011
59 -0.012644296004 -0.012644296004 0.012644296004
60 0.020164067816 -0.000968718881 0.000968718881
61 0.000000000000 0.002509505961 -0.012743321487
62 0.000000000000 0.017977251749 0.000000000000
63 -0.016784580025 0.016784580025 0.000000000000
64 -0.002509505961 0.012743321487 -0.000000000000
65 0.000000000000 -0.000058222011 0.000000000000
66 0.000000000000 0.012743321487 -0.002509505961
67 -0.012644296004 0.012644296004 -0.012644296004
68 0.020164067816 -0.000968718881 -0.000968718881
69 0.000000000000 0.002509505961 0.012743321487
70 0.000000000000 0.012743321487 0.002509505961
71 -0.012644296004 0.012644296004 0.012644296004
72 -0.020164067816 0.000968718881 0.000968718881
73 -0.138901364987 0.000000000000 0.138901364987
74 -0.138901364987 0.138901364987 0.000000000000
75 -0.007781947330 0.000000000000 0.000000000000
76 0.002509505961 -0.012743321487 0.000000000000
77 0.017977251749 0.000000000000 0.000000000000
78 -0.000968718881 0.000968718881 0.020164067816
79 0.016784580025 0.000000000000 -0.016784580025
80 -0.020164067816 0.000968718881 -0.000968718881
81 -0.138901364987 0.000000000000 -0.138901364987
82 -0.000968718881 0.000968718881 -0.020164067816
83 0.016784580025 0.000000000000 0.016784580025
84 0.002509505961 0.000000000000 -0.012743321487
85 -0.000968718881 0.020164067816 0.000968718881
86 0.017977251749 0.000000000000 0.000000000000
87 0.016784580025 -0.016784580025 0.000000000000
88 -0.000058222011 0.000000000000 0.000000000000
89 0.012743321487 -0.002509505961 0.000000000000
90 0.012743321487 -0.000000000000 -0.002509505961
91 0.012644296004 -0.012644296004 -0.012644296004
92 0.002509505961 0.000000000000 0.012743321487
93 -0.000968718881 0.020164067816 -0.000968718881
94 0.012743321487 0.000000000000 0.002509505961
95 0.012644296004 -0.012644296004 0.012644296004
96 -0.020164067816 -0.000968718881 0.000968718881
97 -0.000968718881 -0.020164067816 0.000968718881
98 -0.138901364987 -0.138901364987 0.000000000000
99 0.016784580025 0.016784580025 0.000000000000
100 0.002509505961 0.012743321487 0.000000000000
101 0.012743321487 0.002509505961 0.000000000000
102 -0.000968718881 -0.000968718881 0.020164067816
103 0.012644296004 0.012644296004 -0.012644296004
104 -0.020164067816 -0.000968718881 -0.000968718881
105 -0.000968718881 -0.020164067816 -0.000968718881
106 -0.000968718881 -0.000968718881 -0.020164067816
107 0.012644296004 0.012644296004 0.012644296004
cartesian coordinates (angstrom) at end:
1 0.00000000000000 1.98792545642138 1.98792545642138
2 1.98792545642138 0.00000000000000 1.98792545642138
3 1.98792545642138 1.98792545642138 0.00000000000000
4 0.00000000000000 2.02633102358151 6.08818378482795
5 2.02633102358151 0.00000000000000 6.08818378482795
6 2.02090105733311 2.02090105733311 4.04420612401701
7 0.00000000000000 0.00000000000000 4.04880148939953
8 0.00000000000000 1.98792545642138 10.18844211323452
9 1.98792545642138 0.00000000000000 10.18844211323452
10 2.02090105733311 2.02090105733311 8.13216144563889
11 0.00000000000000 0.00000000000000 8.12756608025637
12 0.00000000000000 6.08818378482795 2.02633102358151
13 2.02090105733311 4.04420612401701 2.02090105733311
14 2.02633102358151 6.08818378482795 0.00000000000000
15 0.00000000000000 4.04880148939953 0.00000000000000
16 0.00000000000000 6.08818378482795 6.08818378482795
17 2.02731931906412 4.05371462583000 6.08818378482795
18 2.02731931906412 6.08818378482795 4.05371462583000
19 0.00000000000000 4.05644006681014 4.05644006681014
20 0.00000000000000 6.08818378482795 10.15003654607439
21 2.02090105733311 4.04420612401701 10.15546651232279
22 2.02731931906412 6.08818378482795 8.12265294382590
23 0.00000000000000 4.05644006681014 8.11992750284576
24 0.00000000000000 10.18844211323452 1.98792545642138
25 2.02090105733311 8.13216144563889 2.02090105733311
26 1.98792545642138 10.18844211323452 0.00000000000000
27 0.00000000000000 8.12756608025637 0.00000000000000
28 0.00000000000000 10.15003654607439 6.08818378482795
29 2.02731931906412 8.12265294382590 6.08818378482795
30 2.02090105733311 10.15546651232279 4.04420612401701
31 0.00000000000000 8.11992750284576 4.05644006681014
32 0.00000000000000 10.18844211323452 10.18844211323452
33 2.02090105733311 8.13216144563889 10.15546651232279
34 2.02090105733311 10.15546651232279 8.13216144563889
35 0.00000000000000 8.11992750284576 8.11992750284576
36 4.04420612401701 2.02090105733311 2.02090105733311
37 6.08818378482795 0.00000000000000 2.02633102358151
38 6.08818378482795 2.02633102358151 0.00000000000000
39 4.04880148939953 0.00000000000000 0.00000000000000
40 4.05371462583000 2.02731931906412 6.08818378482795
41 6.08818378482795 0.00000000000000 6.08818378482795
42 6.08818378482795 2.02731931906412 4.05371462583000
43 4.05644006681014 0.00000000000000 4.05644006681014
44 4.04420612401701 2.02090105733311 10.15546651232279
45 6.08818378482795 0.00000000000000 10.15003654607439
46 6.08818378482795 2.02731931906412 8.12265294382590
47 4.05644006681014 0.00000000000000 8.11992750284576
48 4.05371462583000 6.08818378482795 2.02731931906412
49 6.08818378482795 4.05371462583000 2.02731931906412
50 6.08818378482795 6.08818378482795 0.00000000000000
51 4.05644006681014 4.05644006681014 0.00000000000000
52 4.05669279523369 6.08818378482795 6.08818378482795
53 6.08818378482795 4.05669279523369 6.08818378482795
54 6.08818378482795 6.08818378482795 4.05669279523369
55 4.05508203336924 4.05508203336924 4.05508203336924
56 4.05371462583000 6.08818378482795 10.14904825059178
57 6.08818378482795 4.05371462583000 10.14904825059178
58 6.08818378482795 6.08818378482795 8.11967477442222
59 4.05508203336924 4.05508203336924 8.12128553628666
60 4.04420612401701 10.15546651232279 2.02090105733311
61 6.08818378482795 8.12265294382590 2.02731931906412
62 6.08818378482795 10.15003654607439 0.00000000000000
63 4.05644006681014 8.11992750284576 0.00000000000000
64 4.05371462583000 10.14904825059178 6.08818378482795
65 6.08818378482795 8.11967477442222 6.08818378482795
66 6.08818378482795 10.14904825059178 4.05371462583000
67 4.05508203336924 8.12128553628666 4.05508203336924
68 4.04420612401701 10.15546651232279 10.15546651232279
69 6.08818378482795 8.12265294382590 10.14904825059178
70 6.08818378482795 10.14904825059178 8.12265294382590
71 4.05508203336924 8.12128553628666 8.12128553628666
72 8.13216144563889 2.02090105733311 2.02090105733311
73 10.18844211323452 0.00000000000000 1.98792545642138
74 10.18844211323452 1.98792545642138 0.00000000000000
75 8.12756608025637 0.00000000000000 0.00000000000000
76 8.12265294382590 2.02731931906412 6.08818378482795
77 10.15003654607439 0.00000000000000 6.08818378482795
78 10.15546651232279 2.02090105733311 4.04420612401701
79 8.11992750284576 0.00000000000000 4.05644006681014
80 8.13216144563889 2.02090105733311 10.15546651232279
81 10.18844211323452 0.00000000000000 10.18844211323452
82 10.15546651232279 2.02090105733311 8.13216144563889
83 8.11992750284576 0.00000000000000 8.11992750284576
84 8.12265294382590 6.08818378482795 2.02731931906412
85 10.15546651232279 4.04420612401701 2.02090105733311
86 10.15003654607439 6.08818378482795 0.00000000000000
87 8.11992750284576 4.05644006681014 0.00000000000000
88 8.11967477442222 6.08818378482795 6.08818378482795
89 10.14904825059178 4.05371462583000 6.08818378482795
90 10.14904825059178 6.08818378482795 4.05371462583000
91 8.12128553628666 4.05508203336924 4.05508203336924
92 8.12265294382590 6.08818378482795 10.14904825059178
93 10.15546651232279 4.04420612401701 10.15546651232279
94 10.14904825059178 6.08818378482795 8.12265294382590
95 8.12128553628666 4.05508203336924 8.12128553628666
96 8.13216144563889 10.15546651232279 2.02090105733311
97 10.15546651232279 8.13216144563889 2.02090105733311
98 10.18844211323452 10.18844211323452 0.00000000000000
99 8.11992750284576 8.11992750284576 0.00000000000000
100 8.12265294382590 10.14904825059178 6.08818378482795
101 10.14904825059178 8.12265294382590 6.08818378482795
102 10.15546651232279 10.15546651232279 4.04420612401701
103 8.12128553628666 8.12128553628666 4.05508203336924
104 8.13216144563889 10.15546651232279 10.15546651232279
105 10.15546651232279 8.13216144563889 10.15546651232279
106 10.15546651232279 10.15546651232279 8.13216144563889
107 8.12128553628666 8.12128553628666 8.12128553628666
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00603656518847 -0.00603656518847
2 -0.00603656518847 -0.00000000000000 -0.00603656518847
3 -0.00603656518847 -0.00603656518847 -0.00000000000000
4 -0.00000000000000 0.00078127995433 -0.00000000000000
5 0.00078127995433 -0.00000000000000 -0.00000000000000
6 -0.00004209990789 -0.00004209990789 -0.00087631759304
7 -0.00000000000000 -0.00000000000000 -0.00033819849324
8 -0.00000000000000 -0.00603656518847 0.00603656518847
9 -0.00603656518847 -0.00000000000000 0.00603656518847
10 -0.00004209990789 -0.00004209990789 0.00087631759304
11 -0.00000000000000 -0.00000000000000 0.00033819849324
12 -0.00000000000000 -0.00000000000000 0.00078127995433
13 -0.00004209990789 -0.00087631759304 -0.00004209990789
14 0.00078127995433 -0.00000000000000 -0.00000000000000
15 -0.00000000000000 -0.00033819849324 -0.00000000000000
16 -0.00000000000000 -0.00000000000000 -0.00000000000000
17 0.00055381666609 0.00010906153677 -0.00000000000000
18 0.00055381666609 -0.00000000000000 0.00010906153677
19 -0.00000000000000 0.00072944719797 0.00072944719797
20 -0.00000000000000 -0.00000000000000 -0.00078127995433
21 -0.00004209990789 -0.00087631759304 0.00004209990789
22 0.00055381666609 -0.00000000000000 -0.00010906153677
23 -0.00000000000000 0.00072944719797 -0.00072944719797
24 -0.00000000000000 0.00603656518847 -0.00603656518847
25 -0.00004209990789 0.00087631759304 -0.00004209990789
26 -0.00603656518847 0.00603656518847 -0.00000000000000
27 -0.00000000000000 0.00033819849324 -0.00000000000000
28 -0.00000000000000 -0.00078127995433 -0.00000000000000
29 0.00055381666609 -0.00010906153677 -0.00000000000000
30 -0.00004209990789 0.00004209990789 -0.00087631759304
31 -0.00000000000000 -0.00072944719797 0.00072944719797
32 -0.00000000000000 0.00603656518847 0.00603656518847
33 -0.00004209990789 0.00087631759304 0.00004209990789
34 -0.00004209990789 0.00004209990789 0.00087631759304
35 -0.00000000000000 -0.00072944719797 -0.00072944719797
36 -0.00087631759304 -0.00004209990789 -0.00004209990789
37 -0.00000000000000 -0.00000000000000 0.00078127995433
38 -0.00000000000000 0.00078127995433 -0.00000000000000
39 -0.00033819849324 -0.00000000000000 -0.00000000000000
40 0.00010906153677 0.00055381666609 -0.00000000000000
41 -0.00000000000000 -0.00000000000000 -0.00000000000000
42 -0.00000000000000 0.00055381666609 0.00010906153677
43 0.00072944719797 -0.00000000000000 0.00072944719797
44 -0.00087631759304 -0.00004209990789 0.00004209990789
45 -0.00000000000000 -0.00000000000000 -0.00078127995433
46 -0.00000000000000 0.00055381666609 -0.00010906153677
47 0.00072944719797 -0.00000000000000 -0.00072944719797
48 0.00010906153677 -0.00000000000000 0.00055381666609
49 -0.00000000000000 0.00010906153677 0.00055381666609
50 -0.00000000000000 -0.00000000000000 -0.00000000000000
51 0.00072944719797 0.00072944719797 -0.00000000000000
52 -0.00000253029164 -0.00000000000000 -0.00000000000000
53 -0.00000000000000 -0.00000253029164 -0.00000000000000
54 -0.00000000000000 -0.00000000000000 -0.00000253029164
55 0.00054951308144 0.00054951308144 0.00054951308144
56 0.00010906153677 -0.00000000000000 -0.00055381666609
57 -0.00000000000000 0.00010906153677 -0.00055381666609
58 -0.00000000000000 -0.00000000000000 0.00000253029164
59 0.00054951308144 0.00054951308144 -0.00054951308144
60 -0.00087631759304 0.00004209990789 -0.00004209990789
61 -0.00000000000000 -0.00010906153677 0.00055381666609
62 -0.00000000000000 -0.00078127995433 -0.00000000000000
63 0.00072944719797 -0.00072944719797 -0.00000000000000
64 0.00010906153677 -0.00055381666609 -0.00000000000000
65 -0.00000000000000 0.00000253029164 -0.00000000000000
66 -0.00000000000000 -0.00055381666609 0.00010906153677
67 0.00054951308144 -0.00054951308144 0.00054951308144
68 -0.00087631759304 0.00004209990789 0.00004209990789
69 -0.00000000000000 -0.00010906153677 -0.00055381666609
70 -0.00000000000000 -0.00055381666609 -0.00010906153677
71 0.00054951308144 -0.00054951308144 -0.00054951308144
72 0.00087631759304 -0.00004209990789 -0.00004209990789
73 0.00603656518847 -0.00000000000000 -0.00603656518847
74 0.00603656518847 -0.00603656518847 -0.00000000000000
75 0.00033819849324 -0.00000000000000 -0.00000000000000
76 -0.00010906153677 0.00055381666609 -0.00000000000000
77 -0.00078127995433 -0.00000000000000 -0.00000000000000
78 0.00004209990789 -0.00004209990789 -0.00087631759304
79 -0.00072944719797 -0.00000000000000 0.00072944719797
80 0.00087631759304 -0.00004209990789 0.00004209990789
81 0.00603656518847 -0.00000000000000 0.00603656518847
82 0.00004209990789 -0.00004209990789 0.00087631759304
83 -0.00072944719797 -0.00000000000000 -0.00072944719797
84 -0.00010906153677 -0.00000000000000 0.00055381666609
85 0.00004209990789 -0.00087631759304 -0.00004209990789
86 -0.00078127995433 -0.00000000000000 -0.00000000000000
87 -0.00072944719797 0.00072944719797 -0.00000000000000
88 0.00000253029164 -0.00000000000000 -0.00000000000000
89 -0.00055381666609 0.00010906153677 -0.00000000000000
90 -0.00055381666609 -0.00000000000000 0.00010906153677
91 -0.00054951308144 0.00054951308144 0.00054951308144
92 -0.00010906153677 -0.00000000000000 -0.00055381666609
93 0.00004209990789 -0.00087631759304 0.00004209990789
94 -0.00055381666609 -0.00000000000000 -0.00010906153677
95 -0.00054951308144 0.00054951308144 -0.00054951308144
96 0.00087631759304 0.00004209990789 -0.00004209990789
97 0.00004209990789 0.00087631759304 -0.00004209990789
98 0.00603656518847 0.00603656518847 -0.00000000000000
99 -0.00072944719797 -0.00072944719797 -0.00000000000000
100 -0.00010906153677 -0.00055381666609 -0.00000000000000
101 -0.00055381666609 -0.00010906153677 -0.00000000000000
102 0.00004209990789 0.00004209990789 -0.00087631759304
103 -0.00054951308144 -0.00054951308144 0.00054951308144
104 0.00087631759304 0.00004209990789 0.00004209990789
105 0.00004209990789 0.00087631759304 0.00004209990789
106 0.00004209990789 0.00004209990789 0.00087631759304
107 -0.00054951308144 -0.00054951308144 -0.00054951308144
frms,max,avg= 1.7009740E-03 6.0365652E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.31041263658555 -0.31041263658555
2 -0.31041263658555 -0.00000000000000 -0.31041263658555
3 -0.31041263658555 -0.31041263658555 -0.00000000000000
4 -0.00000000000000 0.04017502718227 -0.00000000000000
5 0.04017502718227 -0.00000000000000 -0.00000000000000
6 -0.00216486412396 -0.00216486412396 -0.04506205864599
7 -0.00000000000000 -0.00000000000000 -0.01739086429102
8 -0.00000000000000 -0.31041263658555 0.31041263658555
9 -0.31041263658555 -0.00000000000000 0.31041263658555
10 -0.00216486412396 -0.00216486412396 0.04506205864599
11 -0.00000000000000 -0.00000000000000 0.01739086429102
12 -0.00000000000000 -0.00000000000000 0.04017502718227
13 -0.00216486412396 -0.04506205864599 -0.00216486412396
14 0.04017502718227 -0.00000000000000 -0.00000000000000
15 -0.00000000000000 -0.01739086429102 -0.00000000000000
16 -0.00000000000000 -0.00000000000000 -0.00000000000000
17 0.02847839560059 0.00560816923551 -0.00000000000000
18 0.02847839560059 -0.00000000000000 0.00560816923551
19 -0.00000000000000 0.03750967990917 0.03750967990917
20 -0.00000000000000 -0.00000000000000 -0.04017502718227
21 -0.00216486412396 -0.04506205864599 0.00216486412396
22 0.02847839560059 -0.00000000000000 -0.00560816923551
23 -0.00000000000000 0.03750967990917 -0.03750967990917
24 -0.00000000000000 0.31041263658555 -0.31041263658555
25 -0.00216486412396 0.04506205864599 -0.00216486412396
26 -0.31041263658555 0.31041263658555 -0.00000000000000
27 -0.00000000000000 0.01739086429102 -0.00000000000000
28 -0.00000000000000 -0.04017502718227 -0.00000000000000
29 0.02847839560059 -0.00560816923551 -0.00000000000000
30 -0.00216486412396 0.00216486412396 -0.04506205864599
31 -0.00000000000000 -0.03750967990917 0.03750967990917
32 -0.00000000000000 0.31041263658555 0.31041263658555
33 -0.00216486412396 0.04506205864599 0.00216486412396
34 -0.00216486412396 0.00216486412396 0.04506205864599
35 -0.00000000000000 -0.03750967990917 -0.03750967990917
36 -0.04506205864599 -0.00216486412396 -0.00216486412396
37 -0.00000000000000 -0.00000000000000 0.04017502718227
38 -0.00000000000000 0.04017502718227 -0.00000000000000
39 -0.01739086429102 -0.00000000000000 -0.00000000000000
40 0.00560816923551 0.02847839560059 -0.00000000000000
41 -0.00000000000000 -0.00000000000000 -0.00000000000000
42 -0.00000000000000 0.02847839560059 0.00560816923551
43 0.03750967990917 -0.00000000000000 0.03750967990917
44 -0.04506205864599 -0.00216486412396 0.00216486412396
45 -0.00000000000000 -0.00000000000000 -0.04017502718227
46 -0.00000000000000 0.02847839560059 -0.00560816923551
47 0.03750967990917 -0.00000000000000 -0.03750967990917
48 0.00560816923551 -0.00000000000000 0.02847839560059
49 -0.00000000000000 0.00560816923551 0.02847839560059
50 -0.00000000000000 -0.00000000000000 -0.00000000000000
51 0.03750967990917 0.03750967990917 -0.00000000000000
52 -0.00013011281662 -0.00000000000000 -0.00000000000000
53 -0.00000000000000 -0.00013011281662 -0.00000000000000
54 -0.00000000000000 -0.00000000000000 -0.00013011281662
55 0.02825709639865 0.02825709639865 0.02825709639865
56 0.00560816923551 -0.00000000000000 -0.02847839560059
57 -0.00000000000000 0.00560816923551 -0.02847839560059
58 -0.00000000000000 -0.00000000000000 0.00013011281662
59 0.02825709639865 0.02825709639865 -0.02825709639865
60 -0.04506205864599 0.00216486412396 -0.00216486412396
61 -0.00000000000000 -0.00560816923551 0.02847839560059
62 -0.00000000000000 -0.04017502718227 -0.00000000000000
63 0.03750967990917 -0.03750967990917 -0.00000000000000
64 0.00560816923551 -0.02847839560059 -0.00000000000000
65 -0.00000000000000 0.00013011281662 -0.00000000000000
66 -0.00000000000000 -0.02847839560059 0.00560816923551
67 0.02825709639865 -0.02825709639865 0.02825709639865
68 -0.04506205864599 0.00216486412396 0.00216486412396
69 -0.00000000000000 -0.00560816923551 -0.02847839560059
70 -0.00000000000000 -0.02847839560059 -0.00560816923551
71 0.02825709639865 -0.02825709639865 -0.02825709639865
72 0.04506205864599 -0.00216486412396 -0.00216486412396
73 0.31041263658555 -0.00000000000000 -0.31041263658555
74 0.31041263658555 -0.31041263658555 -0.00000000000000
75 0.01739086429102 -0.00000000000000 -0.00000000000000
76 -0.00560816923551 0.02847839560059 -0.00000000000000
77 -0.04017502718227 -0.00000000000000 -0.00000000000000
78 0.00216486412396 -0.00216486412396 -0.04506205864599
79 -0.03750967990917 -0.00000000000000 0.03750967990917
80 0.04506205864599 -0.00216486412396 0.00216486412396
81 0.31041263658555 -0.00000000000000 0.31041263658555
82 0.00216486412396 -0.00216486412396 0.04506205864599
83 -0.03750967990917 -0.00000000000000 -0.03750967990917
84 -0.00560816923551 -0.00000000000000 0.02847839560059
85 0.00216486412396 -0.04506205864599 -0.00216486412396
86 -0.04017502718227 -0.00000000000000 -0.00000000000000
87 -0.03750967990917 0.03750967990917 -0.00000000000000
88 0.00013011281662 -0.00000000000000 -0.00000000000000
89 -0.02847839560059 0.00560816923551 -0.00000000000000
90 -0.02847839560059 -0.00000000000000 0.00560816923551
91 -0.02825709639865 0.02825709639865 0.02825709639865
92 -0.00560816923551 -0.00000000000000 -0.02847839560059
93 0.00216486412396 -0.04506205864599 0.00216486412396
94 -0.02847839560059 -0.00000000000000 -0.00560816923551
95 -0.02825709639865 0.02825709639865 -0.02825709639865
96 0.04506205864599 0.00216486412396 -0.00216486412396
97 0.00216486412396 0.04506205864599 -0.00216486412396
98 0.31041263658555 0.31041263658555 -0.00000000000000
99 -0.03750967990917 -0.03750967990917 -0.00000000000000
100 -0.00560816923551 -0.02847839560059 -0.00000000000000
101 -0.02847839560059 -0.00560816923551 -0.00000000000000
102 0.00216486412396 0.00216486412396 -0.04506205864599
103 -0.02825709639865 -0.02825709639865 0.02825709639865
104 0.04506205864599 0.00216486412396 0.00216486412396
105 0.00216486412396 0.04506205864599 0.00216486412396
106 0.00216486412396 0.00216486412396 0.04506205864599
107 -0.02825709639865 -0.02825709639865 -0.02825709639865
frms,max,avg= 8.7467595E-02 3.1041264E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 23.010000000000 23.010000000000 23.010000000000 bohr
= 12.176367569656 12.176367569656 12.176367569656 angstroms
prteigrs : about to open file tparal_bandpw_02_MPI64o_EIG
Fermi (or HOMO) energy (hartree) = 0.28146 Average Vxc (hartree)= -0.43596
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband=640, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.08244 -0.06066 -0.06066 -0.05819 -0.04095 -0.04095 -0.03863 -0.02763
-0.02126 -0.02126 -0.01972 -0.01062 -0.00903 -0.00903 -0.00896 -0.00738
-0.00738 -0.00710 -0.00679 -0.00679 -0.00663 -0.00527 -0.00527 -0.00469
-0.00414 -0.00414 -0.00228 0.00013 0.00013 0.00033 0.00532 0.00558
0.00558 0.00694 0.00710 0.00710 0.00783 0.00803 0.00803 0.00874
0.00874 0.00896 0.00917 0.00917 0.00951 0.01020 0.01060 0.01060
0.01100 0.01100 0.01134 0.01134 0.01148 0.01157 0.01263 0.01267
0.01267 0.01283 0.01283 0.01397 0.01526 0.01527 0.01527 0.01565
0.01565 0.01621 0.01739 0.01739 0.01814 0.01814 0.01816 0.01879
0.01918 0.01918 0.01948 0.01970 0.01970 0.01981 0.02095 0.02095
0.02151 0.02157 0.02157 0.02186 0.02249 0.02280 0.02280 0.02293
0.02293 0.02426 0.02437 0.02437 0.02647 0.02848 0.02855 0.02855
0.02984 0.02988 0.02988 0.03008 0.03032 0.03032 0.03077 0.03077
0.03083 0.03111 0.03111 0.03125 0.03185 0.03185 0.03187 0.03208
0.03217 0.03217 0.03274 0.03324 0.03329 0.03329 0.03443 0.03443
0.03643 0.03643 0.03986 0.03986 0.03998 0.04033 0.04069 0.04069
0.04263 0.04263 0.04273 0.04335 0.04483 0.04483 0.04505 0.04510
0.04510 0.04625 0.04632 0.04632 0.04848 0.04850 0.04850 0.04935
0.04988 0.04988 0.05092 0.05177 0.05177 0.05190 0.05277 0.05277
0.05327 0.05418 0.05418 0.05492 0.05563 0.05563 0.05579 0.05659
0.05659 0.05664 0.05667 0.05719 0.05719 0.05771 0.05799 0.05799
0.05844 0.05875 0.05904 0.05904 0.05934 0.05934 0.06058 0.06163
0.06163 0.06175 0.06223 0.06223 0.06242 0.06284 0.06284 0.06287
0.06358 0.06358 0.06399 0.06455 0.06455 0.06495 0.06495 0.06514
0.06590 0.06590 0.06615 0.06632 0.06678 0.06678 0.06727 0.06853
0.06853 0.06889 0.07013 0.07013 0.07025 0.07103 0.07105 0.07105
0.07135 0.07158 0.07158 0.07224 0.07224 0.07254 0.07269 0.07269
0.07285 0.07427 0.07427 0.07492 0.07564 0.07564 0.07629 0.07629
0.07647 0.07749 0.07749 0.07766 0.07766 0.07847 0.07926 0.07947
0.07947 0.07999 0.08026 0.08026 0.08053 0.08094 0.08169 0.08169
0.08305 0.08305 0.08318 0.08341 0.08375 0.08375 0.08384 0.08384
0.08388 0.08420 0.08421 0.08421 0.08443 0.08443 0.08481 0.08481
0.08482 0.08495 0.08518 0.08535 0.08535 0.08576 0.08576 0.08591
0.08591 0.08592 0.08613 0.08613 0.08633 0.08648 0.08648 0.08659
0.08669 0.08678 0.08678 0.08742 0.08742 0.08746 0.08807 0.08807
0.08823 0.08875 0.08898 0.08898 0.09039 0.09053 0.09053 0.09150
0.09379 0.09379 0.09385 0.09413 0.09429 0.09429 0.09538 0.09569
0.09569 0.09615 0.09719 0.09719 0.09780 0.09805 0.09805 0.09900
0.09900 0.09916 0.09939 0.09939 0.10098 0.10147 0.10147 0.10198
0.10198 0.10246 0.10332 0.10332 0.10366 0.10393 0.10393 0.10455
0.10483 0.10483 0.10506 0.10687 0.10687 0.10695 0.10762 0.10762
0.10861 0.10918 0.10918 0.10991 0.11373 0.11373 0.11465 0.11480
0.11495 0.11495 0.11568 0.11568 0.11571 0.11683 0.11683 0.11690
0.11696 0.11740 0.11740 0.11756 0.11817 0.11817 0.11900 0.11951
0.11951 0.11992 0.11992 0.12087 0.12137 0.12137 0.12196 0.12246
0.12246 0.12300 0.12304 0.12341 0.12341 0.12456 0.12502 0.12502
0.12665 0.12709 0.12709 0.12713 0.12840 0.12840 0.12869 0.12869
0.12912 0.12993 0.13032 0.13032 0.13152 0.13152 0.13187 0.13198
0.13229 0.13229 0.13239 0.13239 0.13265 0.13328 0.13413 0.13489
0.13489 0.13532 0.13532 0.13617 0.13676 0.13676 0.13679 0.13695
0.13695 0.13910 0.13910 0.13912 0.13963 0.13963 0.13965 0.14046
0.14046 0.14064 0.14067 0.14108 0.14108 0.14163 0.14163 0.14342
0.14472 0.14472 0.14641 0.14641 0.14798 0.14860 0.15090 0.15090
0.15292 0.15292 0.15389 0.15609 0.15617 0.15617 0.15682 0.15682
0.15691 0.15691 0.15744 0.15779 0.15779 0.15833 0.15844 0.15959
0.15959 0.15974 0.16016 0.16027 0.16027 0.16122 0.16122 0.16197
0.16197 0.16214 0.16317 0.16341 0.16341 0.16381 0.16434 0.16434
0.16533 0.16649 0.16652 0.16652 0.16862 0.16862 0.16989 0.17007
0.17007 0.17071 0.17071 0.17141 0.17222 0.17336 0.17336 0.17420
0.17453 0.17453 0.17499 0.17554 0.17554 0.17590 0.17765 0.17781
0.17781 0.18124 0.18124 0.18350 0.18350 0.18354 0.18416 0.18432
0.18432 0.18453 0.18453 0.18484 0.18508 0.18508 0.18509 0.18563
0.18563 0.18611 0.18618 0.18632 0.18632 0.18650 0.18669 0.18669
0.18745 0.18778 0.18778 0.18859 0.18926 0.18969 0.18969 0.19041
0.19041 0.19077 0.19139 0.19139 0.19275 0.19323 0.19323 0.19327
0.19364 0.19364 0.19387 0.19389 0.19389 0.19488 0.19488 0.19492
0.19543 0.19562 0.19590 0.19590 0.19662 0.19662 0.19691 0.19759
0.19759 0.19802 0.19991 0.19991 0.20249 0.20295 0.20319 0.20319
0.20423 0.20423 0.20430 0.20471 0.20471 0.20474 0.20474 0.20490
0.20496 0.20522 0.20522 0.20559 0.20575 0.20575 0.20646 0.21479
0.21479 0.21531 0.22153 0.22153 0.22360 0.22360 0.22385 0.22400
0.22492 0.22492 0.22513 0.23209 0.23209 0.23378 0.23947 0.23947
0.24083 0.27309 0.27309 0.27801 0.27801 0.27815 0.27834 0.27834
0.27844 0.27883 0.27883 0.27883 0.27894 0.28101 0.28224 0.28224
0.29280 0.29280 0.29470 0.29568 0.29568 0.29700 0.32328 0.32491
0.32491 0.32643 0.32643 0.32763 0.33046 0.33046 0.33051 0.33576
0.33576 0.34099 0.34807 0.34807 0.34881 0.34914 0.34914 0.35319
0.37572 0.37572 0.37685 0.37686 0.37715 0.37734 0.38557 0.38563
0.38787 0.38799 0.38907 0.39031 0.39039 0.39105 0.39181 0.39361
0.39373 0.39657 0.42033 0.42179 0.42291 0.42486 0.42738 0.42780
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 1.97011 1.97011 1.69804 1.69804 1.68004 1.65298 1.65298
1.63908 1.57722 1.57722 1.57685 1.55847 1.11192 0.80820 0.80820
0.00688 0.00688 0.00267 0.00164 0.00164 0.00085 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.08967447353260E+02
hartree : 3.75014556225452E+02
xc : -2.91013726135942E+02
Ewald energy : -3.84643798526633E+03
psp_core : 3.54210715493138E+02
local_psp : -1.43957639682819E+03
spherical_terms : 3.84628691082706E+02
internal : -3.65420669807590E+03
'-kT*entropy' : -2.80933388365114E-02
total_energy : -3.65423479141474E+03
total_energy_eV : -9.94367856237535E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.21796375447552E+02
Ewald energy : -3.84643798526633E+03
psp_core : 3.54210715493138E+02
xc_dc : -3.21142605732171E+02
spherical_terms : 3.66933165951530E+01
internal : -3.65488018346265E+03
'-kT*entropy' : -2.80933388365114E-02
total_energy_dc : -3.65490827680149E+03
total_energy_dc_eV : -9.94551120931365E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.90609455E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.90609455E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.90609455E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1492E+02 GPa]
- sigma(1 1)= 1.14921250E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.14921250E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.14921250E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 2.3010000000E+01 2.3010000000E+01 2.3010000000E+01 Bohr
amu 1.96966540E+02
densfor_pred 6
ecut 5.00000000E+00 Hartree
etotal -3.6549082768E+03
fcart -1.9150860804E-19 -6.0365651885E-03 -6.0365651885E-03
-6.0365651885E-03 -4.8637106803E-20 -6.0365651885E-03
-6.0365651885E-03 -6.0365651885E-03 -1.0132730584E-21
-1.9150860804E-19 7.8127995433E-04 -1.0132730584E-21
7.8127995433E-04 -4.8637106803E-20 -1.0132730584E-21
-4.2099907891E-05 -4.2099907891E-05 -8.7631759304E-04
-1.9150860804E-19 -4.8637106803E-20 -3.3819849324E-04
-1.9150860804E-19 -6.0365651885E-03 6.0365651885E-03
-6.0365651885E-03 -4.8637106803E-20 6.0365651885E-03
-4.2099907891E-05 -4.2099907891E-05 8.7631759304E-04
-1.9150860804E-19 -4.8637106803E-20 3.3819849324E-04
-1.9150860804E-19 -4.8637106803E-20 7.8127995433E-04
-4.2099907891E-05 -8.7631759304E-04 -4.2099907891E-05
7.8127995433E-04 -4.8637106803E-20 -1.0132730584E-21
-1.9150860804E-19 -3.3819849324E-04 -1.0132730584E-21
-1.9150860804E-19 -4.8637106803E-20 -1.0132730584E-21
5.5381666609E-04 1.0906153677E-04 -1.0132730584E-21
5.5381666609E-04 -4.8637106803E-20 1.0906153677E-04
-1.9150860804E-19 7.2944719797E-04 7.2944719797E-04
-1.9150860804E-19 -4.8637106803E-20 -7.8127995433E-04
-4.2099907891E-05 -8.7631759304E-04 4.2099907891E-05
5.5381666609E-04 -4.8637106803E-20 -1.0906153677E-04
-1.9150860804E-19 7.2944719797E-04 -7.2944719797E-04
-1.9150860804E-19 6.0365651885E-03 -6.0365651885E-03
-4.2099907891E-05 8.7631759304E-04 -4.2099907891E-05
-6.0365651885E-03 6.0365651885E-03 -1.0132730584E-21
-1.9150860804E-19 3.3819849324E-04 -1.0132730584E-21
-1.9150860804E-19 -7.8127995433E-04 -1.0132730584E-21
5.5381666609E-04 -1.0906153677E-04 -1.0132730584E-21
-4.2099907891E-05 4.2099907891E-05 -8.7631759304E-04
-1.9150860804E-19 -7.2944719797E-04 7.2944719797E-04
-1.9150860804E-19 6.0365651885E-03 6.0365651885E-03
-4.2099907891E-05 8.7631759304E-04 4.2099907891E-05
-4.2099907891E-05 4.2099907891E-05 8.7631759304E-04
-1.9150860804E-19 -7.2944719797E-04 -7.2944719797E-04
-8.7631759304E-04 -4.2099907891E-05 -4.2099907891E-05
-1.9150860804E-19 -4.8637106803E-20 7.8127995433E-04
-1.9150860804E-19 7.8127995433E-04 -1.0132730584E-21
-3.3819849324E-04 -4.8637106803E-20 -1.0132730584E-21
1.0906153677E-04 5.5381666609E-04 -1.0132730584E-21
-1.9150860804E-19 -4.8637106803E-20 -1.0132730584E-21
-1.9150860804E-19 5.5381666609E-04 1.0906153677E-04
7.2944719797E-04 -4.8637106803E-20 7.2944719797E-04
-8.7631759304E-04 -4.2099907891E-05 4.2099907891E-05
-1.9150860804E-19 -4.8637106803E-20 -7.8127995433E-04
-1.9150860804E-19 5.5381666609E-04 -1.0906153677E-04
7.2944719797E-04 -4.8637106803E-20 -7.2944719797E-04
1.0906153677E-04 -4.8637106803E-20 5.5381666609E-04
-1.9150860804E-19 1.0906153677E-04 5.5381666609E-04
-1.9150860804E-19 -4.8637106803E-20 -1.0132730584E-21
7.2944719797E-04 7.2944719797E-04 -1.0132730584E-21
-2.5302916403E-06 -4.8637106803E-20 -1.0132730584E-21
-1.9150860804E-19 -2.5302916403E-06 -1.0132730584E-21
-1.9150860804E-19 -4.8637106803E-20 -2.5302916403E-06
5.4951308144E-04 5.4951308144E-04 5.4951308144E-04
1.0906153677E-04 -4.8637106803E-20 -5.5381666609E-04
-1.9150860804E-19 1.0906153677E-04 -5.5381666609E-04
-1.9150860804E-19 -4.8637106803E-20 2.5302916403E-06
5.4951308144E-04 5.4951308144E-04 -5.4951308144E-04
-8.7631759304E-04 4.2099907891E-05 -4.2099907891E-05
-1.9150860804E-19 -1.0906153677E-04 5.5381666609E-04
-1.9150860804E-19 -7.8127995433E-04 -1.0132730584E-21
7.2944719797E-04 -7.2944719797E-04 -1.0132730584E-21
1.0906153677E-04 -5.5381666609E-04 -1.0132730584E-21
-1.9150860804E-19 2.5302916403E-06 -1.0132730584E-21
-1.9150860804E-19 -5.5381666609E-04 1.0906153677E-04
5.4951308144E-04 -5.4951308144E-04 5.4951308144E-04
-8.7631759304E-04 4.2099907891E-05 4.2099907891E-05
-1.9150860804E-19 -1.0906153677E-04 -5.5381666609E-04
-1.9150860804E-19 -5.5381666609E-04 -1.0906153677E-04
5.4951308144E-04 -5.4951308144E-04 -5.4951308144E-04
8.7631759304E-04 -4.2099907891E-05 -4.2099907891E-05
6.0365651885E-03 -4.8637106803E-20 -6.0365651885E-03
6.0365651885E-03 -6.0365651885E-03 -1.0132730584E-21
3.3819849324E-04 -4.8637106803E-20 -1.0132730584E-21
-1.0906153677E-04 5.5381666609E-04 -1.0132730584E-21
-7.8127995433E-04 -4.8637106803E-20 -1.0132730584E-21
4.2099907891E-05 -4.2099907891E-05 -8.7631759304E-04
-7.2944719797E-04 -4.8637106803E-20 7.2944719797E-04
8.7631759304E-04 -4.2099907891E-05 4.2099907891E-05
6.0365651885E-03 -4.8637106803E-20 6.0365651885E-03
4.2099907891E-05 -4.2099907891E-05 8.7631759304E-04
-7.2944719797E-04 -4.8637106803E-20 -7.2944719797E-04
-1.0906153677E-04 -4.8637106803E-20 5.5381666609E-04
4.2099907891E-05 -8.7631759304E-04 -4.2099907891E-05
-7.8127995433E-04 -4.8637106803E-20 -1.0132730584E-21
-7.2944719797E-04 7.2944719797E-04 -1.0132730584E-21
2.5302916403E-06 -4.8637106803E-20 -1.0132730584E-21
-5.5381666609E-04 1.0906153677E-04 -1.0132730584E-21
-5.5381666609E-04 -4.8637106803E-20 1.0906153677E-04
-5.4951308144E-04 5.4951308144E-04 5.4951308144E-04
-1.0906153677E-04 -4.8637106803E-20 -5.5381666609E-04
4.2099907891E-05 -8.7631759304E-04 4.2099907891E-05
-5.5381666609E-04 -4.8637106803E-20 -1.0906153677E-04
-5.4951308144E-04 5.4951308144E-04 -5.4951308144E-04
8.7631759304E-04 4.2099907891E-05 -4.2099907891E-05
4.2099907891E-05 8.7631759304E-04 -4.2099907891E-05
6.0365651885E-03 6.0365651885E-03 -1.0132730584E-21
-7.2944719797E-04 -7.2944719797E-04 -1.0132730584E-21
-1.0906153677E-04 -5.5381666609E-04 -1.0132730584E-21
-5.5381666609E-04 -1.0906153677E-04 -1.0132730584E-21
4.2099907891E-05 4.2099907891E-05 -8.7631759304E-04
-5.4951308144E-04 -5.4951308144E-04 5.4951308144E-04
8.7631759304E-04 4.2099907891E-05 4.2099907891E-05
4.2099907891E-05 8.7631759304E-04 4.2099907891E-05
4.2099907891E-05 4.2099907891E-05 8.7631759304E-04
-5.4951308144E-04 -5.4951308144E-04 -5.4951308144E-04
- fftalg 312
ixc -1012
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 4.60200000E+01
P mkmem 1
natom 107
nband 640
ngfft 48 48 48
ngfftdg 48 48 48
nkpt 1
- npband 16
- npfft 4
nstep 5
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 1.970109 1.970109 1.698038 1.698038 1.680044
1.652978 1.652978 1.639084 1.577218 1.577218 1.576851
1.558473 1.111916 0.808202 0.808201 0.006876 0.006876
0.002672 0.001637 0.001637 0.000846 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occopt 3
paral_kgb 1
pawecutdg 5.00000000E+00 Hartree
pawmixdg 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
strten 3.9060945534E-03 3.9060945534E-03 3.9060945534E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
timopt -3
toldfe 1.00000000E-07 Hartree
tsmear 2.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1
useylm 1
wfoptalg 114
xangst 0.0000000000E+00 1.9879254564E+00 1.9879254564E+00
1.9879254564E+00 0.0000000000E+00 1.9879254564E+00
1.9879254564E+00 1.9879254564E+00 0.0000000000E+00
0.0000000000E+00 2.0263310236E+00 6.0881837848E+00
2.0263310236E+00 0.0000000000E+00 6.0881837848E+00
2.0209010573E+00 2.0209010573E+00 4.0442061240E+00
0.0000000000E+00 0.0000000000E+00 4.0488014894E+00
0.0000000000E+00 1.9879254564E+00 1.0188442113E+01
1.9879254564E+00 0.0000000000E+00 1.0188442113E+01
2.0209010573E+00 2.0209010573E+00 8.1321614456E+00
0.0000000000E+00 0.0000000000E+00 8.1275660803E+00
0.0000000000E+00 6.0881837848E+00 2.0263310236E+00
2.0209010573E+00 4.0442061240E+00 2.0209010573E+00
2.0263310236E+00 6.0881837848E+00 0.0000000000E+00
0.0000000000E+00 4.0488014894E+00 0.0000000000E+00
0.0000000000E+00 6.0881837848E+00 6.0881837848E+00
2.0273193191E+00 4.0537146258E+00 6.0881837848E+00
2.0273193191E+00 6.0881837848E+00 4.0537146258E+00
0.0000000000E+00 4.0564400668E+00 4.0564400668E+00
0.0000000000E+00 6.0881837848E+00 1.0150036546E+01
2.0209010573E+00 4.0442061240E+00 1.0155466512E+01
2.0273193191E+00 6.0881837848E+00 8.1226529438E+00
0.0000000000E+00 4.0564400668E+00 8.1199275028E+00
0.0000000000E+00 1.0188442113E+01 1.9879254564E+00
2.0209010573E+00 8.1321614456E+00 2.0209010573E+00
1.9879254564E+00 1.0188442113E+01 0.0000000000E+00
0.0000000000E+00 8.1275660803E+00 0.0000000000E+00
0.0000000000E+00 1.0150036546E+01 6.0881837848E+00
2.0273193191E+00 8.1226529438E+00 6.0881837848E+00
2.0209010573E+00 1.0155466512E+01 4.0442061240E+00
0.0000000000E+00 8.1199275028E+00 4.0564400668E+00
0.0000000000E+00 1.0188442113E+01 1.0188442113E+01
2.0209010573E+00 8.1321614456E+00 1.0155466512E+01
2.0209010573E+00 1.0155466512E+01 8.1321614456E+00
0.0000000000E+00 8.1199275028E+00 8.1199275028E+00
4.0442061240E+00 2.0209010573E+00 2.0209010573E+00
6.0881837848E+00 0.0000000000E+00 2.0263310236E+00
6.0881837848E+00 2.0263310236E+00 0.0000000000E+00
4.0488014894E+00 0.0000000000E+00 0.0000000000E+00
4.0537146258E+00 2.0273193191E+00 6.0881837848E+00
6.0881837848E+00 0.0000000000E+00 6.0881837848E+00
6.0881837848E+00 2.0273193191E+00 4.0537146258E+00
4.0564400668E+00 0.0000000000E+00 4.0564400668E+00
4.0442061240E+00 2.0209010573E+00 1.0155466512E+01
6.0881837848E+00 0.0000000000E+00 1.0150036546E+01
6.0881837848E+00 2.0273193191E+00 8.1226529438E+00
4.0564400668E+00 0.0000000000E+00 8.1199275028E+00
4.0537146258E+00 6.0881837848E+00 2.0273193191E+00
6.0881837848E+00 4.0537146258E+00 2.0273193191E+00
6.0881837848E+00 6.0881837848E+00 0.0000000000E+00
4.0564400668E+00 4.0564400668E+00 0.0000000000E+00
4.0566927952E+00 6.0881837848E+00 6.0881837848E+00
6.0881837848E+00 4.0566927952E+00 6.0881837848E+00
6.0881837848E+00 6.0881837848E+00 4.0566927952E+00
4.0550820334E+00 4.0550820334E+00 4.0550820334E+00
4.0537146258E+00 6.0881837848E+00 1.0149048251E+01
6.0881837848E+00 4.0537146258E+00 1.0149048251E+01
6.0881837848E+00 6.0881837848E+00 8.1196747744E+00
4.0550820334E+00 4.0550820334E+00 8.1212855363E+00
4.0442061240E+00 1.0155466512E+01 2.0209010573E+00
6.0881837848E+00 8.1226529438E+00 2.0273193191E+00
6.0881837848E+00 1.0150036546E+01 0.0000000000E+00
4.0564400668E+00 8.1199275028E+00 0.0000000000E+00
4.0537146258E+00 1.0149048251E+01 6.0881837848E+00
6.0881837848E+00 8.1196747744E+00 6.0881837848E+00
6.0881837848E+00 1.0149048251E+01 4.0537146258E+00
4.0550820334E+00 8.1212855363E+00 4.0550820334E+00
4.0442061240E+00 1.0155466512E+01 1.0155466512E+01
6.0881837848E+00 8.1226529438E+00 1.0149048251E+01
6.0881837848E+00 1.0149048251E+01 8.1226529438E+00
4.0550820334E+00 8.1212855363E+00 8.1212855363E+00
8.1321614456E+00 2.0209010573E+00 2.0209010573E+00
1.0188442113E+01 0.0000000000E+00 1.9879254564E+00
1.0188442113E+01 1.9879254564E+00 0.0000000000E+00
8.1275660803E+00 0.0000000000E+00 0.0000000000E+00
8.1226529438E+00 2.0273193191E+00 6.0881837848E+00
1.0150036546E+01 0.0000000000E+00 6.0881837848E+00
1.0155466512E+01 2.0209010573E+00 4.0442061240E+00
8.1199275028E+00 0.0000000000E+00 4.0564400668E+00
8.1321614456E+00 2.0209010573E+00 1.0155466512E+01
1.0188442113E+01 0.0000000000E+00 1.0188442113E+01
1.0155466512E+01 2.0209010573E+00 8.1321614456E+00
8.1199275028E+00 0.0000000000E+00 8.1199275028E+00
8.1226529438E+00 6.0881837848E+00 2.0273193191E+00
1.0155466512E+01 4.0442061240E+00 2.0209010573E+00
1.0150036546E+01 6.0881837848E+00 0.0000000000E+00
8.1199275028E+00 4.0564400668E+00 0.0000000000E+00
8.1196747744E+00 6.0881837848E+00 6.0881837848E+00
1.0149048251E+01 4.0537146258E+00 6.0881837848E+00
1.0149048251E+01 6.0881837848E+00 4.0537146258E+00
8.1212855363E+00 4.0550820334E+00 4.0550820334E+00
8.1226529438E+00 6.0881837848E+00 1.0149048251E+01
1.0155466512E+01 4.0442061240E+00 1.0155466512E+01
1.0149048251E+01 6.0881837848E+00 8.1226529438E+00
8.1212855363E+00 4.0550820334E+00 8.1212855363E+00
8.1321614456E+00 1.0155466512E+01 2.0209010573E+00
1.0155466512E+01 8.1321614456E+00 2.0209010573E+00
1.0188442113E+01 1.0188442113E+01 0.0000000000E+00
8.1199275028E+00 8.1199275028E+00 0.0000000000E+00
8.1226529438E+00 1.0149048251E+01 6.0881837848E+00
1.0149048251E+01 8.1226529438E+00 6.0881837848E+00
1.0155466512E+01 1.0155466512E+01 4.0442061240E+00
8.1212855363E+00 8.1212855363E+00 4.0550820334E+00
8.1321614456E+00 1.0155466512E+01 1.0155466512E+01
1.0155466512E+01 8.1321614456E+00 1.0155466512E+01
1.0155466512E+01 1.0155466512E+01 8.1321614456E+00
8.1212855363E+00 8.1212855363E+00 8.1212855363E+00
xcart 0.0000000000E+00 3.7566346852E+00 3.7566346852E+00
3.7566346852E+00 0.0000000000E+00 3.7566346852E+00
3.7566346852E+00 3.7566346852E+00 0.0000000000E+00
0.0000000000E+00 3.8292106891E+00 1.1505000000E+01
3.8292106891E+00 0.0000000000E+00 1.1505000000E+01
3.8189495400E+00 3.8189495400E+00 7.6424419993E+00
0.0000000000E+00 0.0000000000E+00 7.6511259814E+00
0.0000000000E+00 3.7566346852E+00 1.9253365315E+01
3.7566346852E+00 0.0000000000E+00 1.9253365315E+01
3.8189495400E+00 3.8189495400E+00 1.5367558001E+01
0.0000000000E+00 0.0000000000E+00 1.5358874019E+01
0.0000000000E+00 1.1505000000E+01 3.8292106891E+00
3.8189495400E+00 7.6424419993E+00 3.8189495400E+00
3.8292106891E+00 1.1505000000E+01 0.0000000000E+00
0.0000000000E+00 7.6511259814E+00 0.0000000000E+00
0.0000000000E+00 1.1505000000E+01 1.1505000000E+01
3.8310782969E+00 7.6604104637E+00 1.1505000000E+01
3.8310782969E+00 1.1505000000E+01 7.6604104637E+00
0.0000000000E+00 7.6655608007E+00 7.6655608007E+00
0.0000000000E+00 1.1505000000E+01 1.9180789311E+01
3.8189495400E+00 7.6424419993E+00 1.9191050460E+01
3.8310782969E+00 1.1505000000E+01 1.5349589536E+01
0.0000000000E+00 7.6655608007E+00 1.5344439199E+01
0.0000000000E+00 1.9253365315E+01 3.7566346852E+00
3.8189495400E+00 1.5367558001E+01 3.8189495400E+00
3.7566346852E+00 1.9253365315E+01 0.0000000000E+00
0.0000000000E+00 1.5358874019E+01 0.0000000000E+00
0.0000000000E+00 1.9180789311E+01 1.1505000000E+01
3.8310782969E+00 1.5349589536E+01 1.1505000000E+01
3.8189495400E+00 1.9191050460E+01 7.6424419993E+00
0.0000000000E+00 1.5344439199E+01 7.6655608007E+00
0.0000000000E+00 1.9253365315E+01 1.9253365315E+01
3.8189495400E+00 1.5367558001E+01 1.9191050460E+01
3.8189495400E+00 1.9191050460E+01 1.5367558001E+01
0.0000000000E+00 1.5344439199E+01 1.5344439199E+01
7.6424419993E+00 3.8189495400E+00 3.8189495400E+00
1.1505000000E+01 0.0000000000E+00 3.8292106891E+00
1.1505000000E+01 3.8292106891E+00 0.0000000000E+00
7.6511259814E+00 0.0000000000E+00 0.0000000000E+00
7.6604104637E+00 3.8310782969E+00 1.1505000000E+01
1.1505000000E+01 0.0000000000E+00 1.1505000000E+01
1.1505000000E+01 3.8310782969E+00 7.6604104637E+00
7.6655608007E+00 0.0000000000E+00 7.6655608007E+00
7.6424419993E+00 3.8189495400E+00 1.9191050460E+01
1.1505000000E+01 0.0000000000E+00 1.9180789311E+01
1.1505000000E+01 3.8310782969E+00 1.5349589536E+01
7.6655608007E+00 0.0000000000E+00 1.5344439199E+01
7.6604104637E+00 1.1505000000E+01 3.8310782969E+00
1.1505000000E+01 7.6604104637E+00 3.8310782969E+00
1.1505000000E+01 1.1505000000E+01 0.0000000000E+00
7.6655608007E+00 7.6655608007E+00 0.0000000000E+00
7.6660383882E+00 1.1505000000E+01 1.1505000000E+01
1.1505000000E+01 7.6660383882E+00 1.1505000000E+01
1.1505000000E+01 1.1505000000E+01 7.6660383882E+00
7.6629944895E+00 7.6629944895E+00 7.6629944895E+00
7.6604104637E+00 1.1505000000E+01 1.9178921703E+01
1.1505000000E+01 7.6604104637E+00 1.9178921703E+01
1.1505000000E+01 1.1505000000E+01 1.5343961612E+01
7.6629944895E+00 7.6629944895E+00 1.5347005511E+01
7.6424419993E+00 1.9191050460E+01 3.8189495400E+00
1.1505000000E+01 1.5349589536E+01 3.8310782969E+00
1.1505000000E+01 1.9180789311E+01 0.0000000000E+00
7.6655608007E+00 1.5344439199E+01 0.0000000000E+00
7.6604104637E+00 1.9178921703E+01 1.1505000000E+01
1.1505000000E+01 1.5343961612E+01 1.1505000000E+01
1.1505000000E+01 1.9178921703E+01 7.6604104637E+00
7.6629944895E+00 1.5347005511E+01 7.6629944895E+00
7.6424419993E+00 1.9191050460E+01 1.9191050460E+01
1.1505000000E+01 1.5349589536E+01 1.9178921703E+01
1.1505000000E+01 1.9178921703E+01 1.5349589536E+01
7.6629944895E+00 1.5347005511E+01 1.5347005511E+01
1.5367558001E+01 3.8189495400E+00 3.8189495400E+00
1.9253365315E+01 0.0000000000E+00 3.7566346852E+00
1.9253365315E+01 3.7566346852E+00 0.0000000000E+00
1.5358874019E+01 0.0000000000E+00 0.0000000000E+00
1.5349589536E+01 3.8310782969E+00 1.1505000000E+01
1.9180789311E+01 0.0000000000E+00 1.1505000000E+01
1.9191050460E+01 3.8189495400E+00 7.6424419993E+00
1.5344439199E+01 0.0000000000E+00 7.6655608007E+00
1.5367558001E+01 3.8189495400E+00 1.9191050460E+01
1.9253365315E+01 0.0000000000E+00 1.9253365315E+01
1.9191050460E+01 3.8189495400E+00 1.5367558001E+01
1.5344439199E+01 0.0000000000E+00 1.5344439199E+01
1.5349589536E+01 1.1505000000E+01 3.8310782969E+00
1.9191050460E+01 7.6424419993E+00 3.8189495400E+00
1.9180789311E+01 1.1505000000E+01 0.0000000000E+00
1.5344439199E+01 7.6655608007E+00 0.0000000000E+00
1.5343961612E+01 1.1505000000E+01 1.1505000000E+01
1.9178921703E+01 7.6604104637E+00 1.1505000000E+01
1.9178921703E+01 1.1505000000E+01 7.6604104637E+00
1.5347005511E+01 7.6629944895E+00 7.6629944895E+00
1.5349589536E+01 1.1505000000E+01 1.9178921703E+01
1.9191050460E+01 7.6424419993E+00 1.9191050460E+01
1.9178921703E+01 1.1505000000E+01 1.5349589536E+01
1.5347005511E+01 7.6629944895E+00 1.5347005511E+01
1.5367558001E+01 1.9191050460E+01 3.8189495400E+00
1.9191050460E+01 1.5367558001E+01 3.8189495400E+00
1.9253365315E+01 1.9253365315E+01 0.0000000000E+00
1.5344439199E+01 1.5344439199E+01 0.0000000000E+00
1.5349589536E+01 1.9178921703E+01 1.1505000000E+01
1.9178921703E+01 1.5349589536E+01 1.1505000000E+01
1.9191050460E+01 1.9191050460E+01 7.6424419993E+00
1.5347005511E+01 1.5347005511E+01 7.6629944895E+00
1.5367558001E+01 1.9191050460E+01 1.9191050460E+01
1.9191050460E+01 1.5367558001E+01 1.9191050460E+01
1.9191050460E+01 1.9191050460E+01 1.5367558001E+01
1.5347005511E+01 1.5347005511E+01 1.5347005511E+01
xred 0.0000000000E+00 1.6326095981E-01 1.6326095981E-01
1.6326095981E-01 0.0000000000E+00 1.6326095981E-01
1.6326095981E-01 1.6326095981E-01 0.0000000000E+00
0.0000000000E+00 1.6641506689E-01 5.0000000000E-01
1.6641506689E-01 0.0000000000E+00 5.0000000000E-01
1.6596912386E-01 1.6596912386E-01 3.3213568011E-01
0.0000000000E+00 0.0000000000E+00 3.3251308046E-01
0.0000000000E+00 1.6326095981E-01 8.3673904019E-01
1.6326095981E-01 0.0000000000E+00 8.3673904019E-01
1.6596912386E-01 1.6596912386E-01 6.6786431989E-01
0.0000000000E+00 0.0000000000E+00 6.6748691954E-01
0.0000000000E+00 5.0000000000E-01 1.6641506689E-01
1.6596912386E-01 3.3213568011E-01 1.6596912386E-01
1.6641506689E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 3.3251308046E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
1.6649623194E-01 3.3291657817E-01 5.0000000000E-01
1.6649623194E-01 5.0000000000E-01 3.3291657817E-01
0.0000000000E+00 3.3314040855E-01 3.3314040855E-01
0.0000000000E+00 5.0000000000E-01 8.3358493311E-01
1.6596912386E-01 3.3213568011E-01 8.3403087614E-01
1.6649623194E-01 5.0000000000E-01 6.6708342183E-01
0.0000000000E+00 3.3314040855E-01 6.6685959145E-01
0.0000000000E+00 8.3673904019E-01 1.6326095981E-01
1.6596912386E-01 6.6786431989E-01 1.6596912386E-01
1.6326095981E-01 8.3673904019E-01 0.0000000000E+00
0.0000000000E+00 6.6748691954E-01 0.0000000000E+00
0.0000000000E+00 8.3358493311E-01 5.0000000000E-01
1.6649623194E-01 6.6708342183E-01 5.0000000000E-01
1.6596912386E-01 8.3403087614E-01 3.3213568011E-01
0.0000000000E+00 6.6685959145E-01 3.3314040855E-01
0.0000000000E+00 8.3673904019E-01 8.3673904019E-01
1.6596912386E-01 6.6786431989E-01 8.3403087614E-01
1.6596912386E-01 8.3403087614E-01 6.6786431989E-01
0.0000000000E+00 6.6685959145E-01 6.6685959145E-01
3.3213568011E-01 1.6596912386E-01 1.6596912386E-01
5.0000000000E-01 0.0000000000E+00 1.6641506689E-01
5.0000000000E-01 1.6641506689E-01 0.0000000000E+00
3.3251308046E-01 0.0000000000E+00 0.0000000000E+00
3.3291657817E-01 1.6649623194E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 1.6649623194E-01 3.3291657817E-01
3.3314040855E-01 0.0000000000E+00 3.3314040855E-01
3.3213568011E-01 1.6596912386E-01 8.3403087614E-01
5.0000000000E-01 0.0000000000E+00 8.3358493311E-01
5.0000000000E-01 1.6649623194E-01 6.6708342183E-01
3.3314040855E-01 0.0000000000E+00 6.6685959145E-01
3.3291657817E-01 5.0000000000E-01 1.6649623194E-01
5.0000000000E-01 3.3291657817E-01 1.6649623194E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
3.3314040855E-01 3.3314040855E-01 0.0000000000E+00
3.3316116420E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 3.3316116420E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 3.3316116420E-01
3.3302887829E-01 3.3302887829E-01 3.3302887829E-01
3.3291657817E-01 5.0000000000E-01 8.3350376806E-01
5.0000000000E-01 3.3291657817E-01 8.3350376806E-01
5.0000000000E-01 5.0000000000E-01 6.6683883580E-01
3.3302887829E-01 3.3302887829E-01 6.6697112171E-01
3.3213568011E-01 8.3403087614E-01 1.6596912386E-01
5.0000000000E-01 6.6708342183E-01 1.6649623194E-01
5.0000000000E-01 8.3358493311E-01 0.0000000000E+00
3.3314040855E-01 6.6685959145E-01 0.0000000000E+00
3.3291657817E-01 8.3350376806E-01 5.0000000000E-01
5.0000000000E-01 6.6683883580E-01 5.0000000000E-01
5.0000000000E-01 8.3350376806E-01 3.3291657817E-01
3.3302887829E-01 6.6697112171E-01 3.3302887829E-01
3.3213568011E-01 8.3403087614E-01 8.3403087614E-01
5.0000000000E-01 6.6708342183E-01 8.3350376806E-01
5.0000000000E-01 8.3350376806E-01 6.6708342183E-01
3.3302887829E-01 6.6697112171E-01 6.6697112171E-01
6.6786431989E-01 1.6596912386E-01 1.6596912386E-01
8.3673904019E-01 0.0000000000E+00 1.6326095981E-01
8.3673904019E-01 1.6326095981E-01 0.0000000000E+00
6.6748691954E-01 0.0000000000E+00 0.0000000000E+00
6.6708342183E-01 1.6649623194E-01 5.0000000000E-01
8.3358493311E-01 0.0000000000E+00 5.0000000000E-01
8.3403087614E-01 1.6596912386E-01 3.3213568011E-01
6.6685959145E-01 0.0000000000E+00 3.3314040855E-01
6.6786431989E-01 1.6596912386E-01 8.3403087614E-01
8.3673904019E-01 0.0000000000E+00 8.3673904019E-01
8.3403087614E-01 1.6596912386E-01 6.6786431989E-01
6.6685959145E-01 0.0000000000E+00 6.6685959145E-01
6.6708342183E-01 5.0000000000E-01 1.6649623194E-01
8.3403087614E-01 3.3213568011E-01 1.6596912386E-01
8.3358493311E-01 5.0000000000E-01 0.0000000000E+00
6.6685959145E-01 3.3314040855E-01 0.0000000000E+00
6.6683883580E-01 5.0000000000E-01 5.0000000000E-01
8.3350376806E-01 3.3291657817E-01 5.0000000000E-01
8.3350376806E-01 5.0000000000E-01 3.3291657817E-01
6.6697112171E-01 3.3302887829E-01 3.3302887829E-01
6.6708342183E-01 5.0000000000E-01 8.3350376806E-01
8.3403087614E-01 3.3213568011E-01 8.3403087614E-01
8.3350376806E-01 5.0000000000E-01 6.6708342183E-01
6.6697112171E-01 3.3302887829E-01 6.6697112171E-01
6.6786431989E-01 8.3403087614E-01 1.6596912386E-01
8.3403087614E-01 6.6786431989E-01 1.6596912386E-01
8.3673904019E-01 8.3673904019E-01 0.0000000000E+00
6.6685959145E-01 6.6685959145E-01 0.0000000000E+00
6.6708342183E-01 8.3350376806E-01 5.0000000000E-01
8.3350376806E-01 6.6708342183E-01 5.0000000000E-01
8.3403087614E-01 8.3403087614E-01 3.3213568011E-01
6.6697112171E-01 6.6697112171E-01 3.3302887829E-01
6.6786431989E-01 8.3403087614E-01 8.3403087614E-01
8.3403087614E-01 6.6786431989E-01 8.3403087614E-01
8.3403087614E-01 8.3403087614E-01 6.6786431989E-01
6.6697112171E-01 6.6697112171E-01 6.6697112171E-01
znucl 79.00000
================================================================================
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 9.2379E-07 sec, Wall time = 9.2357E-07 sec
- Total cpu time (s,m,h): 5597.8 93.30 1.555
- Total wall clock time (s,m,h): 5599.8 93.33 1.556
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 64, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 87.4, wall_time = 87.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- nonlop(apply) 21.931 0.4 21.928 0.4 1400 -1.00 1.00 1.00
- vtowfk(contrib) 5.701 0.1 5.700 0.1 5 -1.00 1.00 1.00
- ewald 3.828 0.1 3.828 0.1 1 -1.00 1.00 1.00
- fourwf%(pot) 3.389 0.1 3.388 0.1 1400 -1.00 1.00 1.00
- stress 1.903 0.0 1.903 0.0 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 1.892 0.0 1.892 0.0 1 -1.00 1.00 1.00
- pspini 0.864 0.0 0.864 0.0 1 -1.00 1.00 1.00
- pawdenpot 0.504 0.0 0.504 0.0 5 -1.00 1.00 1.00
- invars2 0.426 0.0 0.426 0.0 1 -1.00 1.00 1.00
- mkrho/= 0.390 0.0 0.390 0.0 10 -1.00 1.00 1.00
- fourdp 0.246 0.0 0.246 0.0 40 -1.00 1.00 1.00
- abinit(2) 0.174 0.0 0.174 0.0 1 -1.00 1.00 1.00
- pawinit 0.137 0.0 0.137 0.0 2 -1.00 1.00 1.00
- prep_bandfft_tabs 0.127 0.0 0.127 0.0 2 -1.00 1.00 1.00
- timing timab 0.120 0.0 0.120 0.0 13 -1.00 1.00 1.00
- pawmkrho 0.096 0.0 0.096 0.0 5 -1.00 1.00 1.00
- pawdij/symdij 0.076 0.0 0.076 0.0 5 -1.00 1.00 1.00
- xc:pot/=fourdp 0.059 0.0 0.059 0.0 6 -1.00 1.00 1.00
- symrhg(no FFT) 0.047 0.0 0.047 0.0 5 -1.00 1.00 1.00
- pawmkrho:symrhoij 0.038 0.0 0.038 0.0 5 -1.00 1.00 1.00
- vtorho:pawmkrhoij 0.035 0.0 0.035 0.0 5 -1.00 1.00 1.00
- forces 0.034 0.0 0.034 0.0 1 -1.00 1.00 1.00
- getghc-other 0.020 0.0 0.020 0.0 -1 -1.00 0.99 0.99
- setsym 0.011 0.0 0.011 0.0 1 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.008 0.0 0.008 0.0 -1 -1.00 1.00 1.00
- others (113) 0.009 0.0 0.009 0.0 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 42.067 0.8 42.059 0.8 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 64, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 5597.8, wall_time = 5599.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- nonlop(apply) 1455.587 26.0 1455.345 26.0 89600 -1.00 1.00 1.00
- vtowfk(contrib) 460.222 8.2 460.143 8.2 320 -1.00 1.00 1.00
- ewald 245.227 4.4 245.184 4.4 64 -1.00 1.00 1.00
- fourwf%(pot) 215.308 3.8 215.253 3.8 89600 -1.00 1.00 1.00
- stress 121.540 2.2 121.518 2.2 64 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 120.827 2.2 120.806 2.2 64 -1.00 1.00 1.00
- pspini 55.369 1.0 55.360 1.0 64 -1.00 1.00 1.00
- pawdenpot 26.397 0.5 26.393 0.5 320 -1.00 1.00 1.00
- mkrho/= 25.054 0.4 25.050 0.4 640 -1.00 1.00 1.00
- invars2 20.976 0.4 20.972 0.4 64 -1.00 1.00 1.00
- fourdp 20.536 0.4 20.533 0.4 2560 -1.00 1.00 1.00
- abinit(2) 9.345 0.2 9.344 0.2 64 -1.00 1.00 1.00
- pawinit 9.010 0.2 9.008 0.2 128 -1.00 1.00 1.00
- timing timab 8.319 0.1 8.318 0.1 861 -1.00 1.00 1.00
- prep_bandfft_tabs 7.820 0.1 7.819 0.1 128 -1.00 1.00 1.00
- pawmkrho 5.609 0.1 5.608 0.1 320 -1.00 1.00 1.00
- pawdij/symdij 4.828 0.1 4.830 0.1 320 -1.00 1.00 1.00
- xc:pot/=fourdp 3.801 0.1 3.801 0.1 384 -1.00 1.00 1.00
- vtorho:pawmkrhoij 3.290 0.1 3.289 0.1 320 -1.00 1.00 1.00
- symrhg(no FFT) 2.798 0.0 2.798 0.0 320 -1.00 1.00 1.00
- pawmkrho:symrhoij 2.288 0.0 2.288 0.0 320 -1.00 1.00 1.00
- forces 2.193 0.0 2.192 0.0 64 -1.00 1.00 1.00
- getghc-other 1.476 0.0 1.497 0.0 -64 -1.00 0.99 0.99
- setsym 0.760 0.0 0.760 0.0 64 -1.00 1.00 1.00
- scfcv-scprqt 0.501 0.0 0.501 0.0 320 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.492 0.0 0.492 0.0 -64 -1.00 1.00 1.00
- kpgsph 0.240 0.0 0.240 0.0 128 -1.00 1.00 1.00
- nhatgrid 0.151 0.0 0.151 0.0 128 -1.00 1.00 1.00
- mkffnl 0.086 0.0 0.086 0.0 128 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.045 0.0 0.045 0.0 -64 -1.00 1.00 1.00
- others (108) 0.004 0.0 0.003 0.0 -1 -1.00 1.13 1.13
-<END_TIMER>
- subtotal 2830.098 50.6 2829.626 50.5 1.00 1.00
Partitioning of abinit
- abinit 5597.847 100.0 5599.834 100.0 64 1.00 1.00
- abinit(1) 3.740 0.1 3.783 0.1 64 0.99 0.99
- abinit(2) 9.345 0.2 9.344 0.2 64 1.00 1.00
- indefo+macroin+invars2m 21.016 0.4 21.013 0.4 64 1.00 1.00
- abinit(4) 46.962 0.8 46.998 0.8 64 1.00 1.00
- abinit(5) 1.864 0.0 1.864 0.0 64 1.00 1.00
- driver 5540.032 99.0 5541.979 99.0 64 1.00 1.00
- timing timab 8.319 0.1 8.318 0.1 861 1.00 1.00
- subtotal 5597.847 100.0 5599.834 100.0 1.00 1.00
Partitioning of driver
- driver 5540.032 99.0 5541.979 99.0 64 1.00 1.00
- (other) 5538.967 98.9 5540.915 98.9 -1 1.00 1.00
- subtotal 5540.032 99.0 5541.979 99.0 1.00 1.00
Partitioning of gstateimg+gstate
- gstateimg 5538.965 98.9 5540.913 98.9 64 1.00 1.00
- gstate(1) 2.143 0.0 2.159 0.0 128 0.99 0.99
- gstate(pspini) 55.370 1.0 55.360 1.0 64 1.00 1.00
- gstate(2) 4.706 0.1 4.706 0.1 64 1.00 1.00
- gstate(init rhor rhog) 3.922 0.1 3.921 0.1 64 1.00 1.00
- gstate(...scfcv) 5404.420 96.5 5403.734 96.5 64 1.00 1.00
- gstate(prt gap) 3.179 0.1 3.178 0.1 64 1.00 1.00
- gstate(prtwf) 64.690 1.2 67.312 1.2 64 0.96 0.96
- subtotal 5538.962 98.9 5540.910 98.9 1.00 1.00
Partitioning of scfcv_core
- scfcv_core 5404.411 96.5 5403.725 96.5 64 1.00 1.00
- scfcv_core(iniloop, setv 254.989 4.6 254.944 4.6 320 1.00 1.00
- scfcv_core(loop, PAW) 31.324 0.6 31.319 0.6 320 1.00 1.00
- scfcv_core(vtorho(f)) 4877.348 87.1 4876.680 87.1 320 1.00 1.00
- scfcv_core(mix den - new 5.914 0.1 5.954 0.1 256 0.99 0.99
- scfcv_core(rhotov) 8.459 0.2 8.457 0.2 256 1.00 1.00
- scfcv_core(afterscfloop) 223.771 4.0 223.743 4.0 64 1.00 1.00
- scfcv_core(outscfcv) 1.658 0.0 1.679 0.0 64 0.99 0.99
- subtotal 5404.411 96.5 5403.725 96.5 1.00 1.00
Partitioning of rhotov
- rhotov 6.273 0.1 6.271 0.1 256 1.00 1.00
- rhotov(rhotoxc) 3.117 0.1 3.117 0.1 256 1.00 1.00
- (other) 2.949 0.1 2.948 0.1 -1 1.00 1.00
- subtotal 6.273 0.1 6.271 0.1 1.00 1.00
Partitioning of vtorho
- vtorho 4877.336 87.1 4876.669 87.1 320 1.00 1.00
- vtorho(bef. spin loop) 3.663 0.1 3.665 0.1 320 1.00 1.00
- vtorho(bef. vtowfk) 4.011 0.1 4.010 0.1 320 1.00 1.00
- vtowfk 4826.219 86.2 4825.561 86.2 320 1.00 1.00
- vtorho(newocc) 1.432 0.0 1.432 0.0 320 1.00 1.00
- vtorho(mkrho 1) 31.045 0.6 31.039 0.6 320 1.00 1.00
- vtorho(mkrho 2) 9.394 0.2 9.392 0.2 320 1.00 1.00
- subtotal 4877.336 87.1 4876.669 87.1 1.00 1.00
Partitioning of vtowfk
- vtowfk 4826.219 86.2 4825.561 86.2 320 1.00 1.00
- vtowfk(2) 4365.994 78.0 4365.414 78.0 -64 1.00 1.00
- prep_nonlop%vtowfk 72.663 1.3 72.651 1.3 12800 1.00 1.00
- vtowfk(3) 387.558 6.9 387.493 6.9 -64 1.00 1.00
- subtotal 4826.219 86.2 4825.561 86.2 1.00 1.00
Partitioning of getghc
- getghc 1672.372 29.9 1672.095 29.9 89600 1.00 1.00
- fourwf%getghc 215.308 3.8 215.253 3.8 89600 1.00 1.00
- nonlop%getghc 1455.587 26.0 1455.345 26.0 89600 1.00 1.00
- getghc-other 1.476 0.0 1.497 0.0 -64 0.99 0.99
- subtotal 1672.372 29.9 1672.095 29.9 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 229.519 4.1 229.464 4.1 101596 1.00 1.00
- fourwf%getghc 215.308 3.8 215.253 3.8 89600 1.00 1.00
- fourwf%prep_four 14.211 0.3 14.211 0.3 11996 1.00 1.00
- subtotal 229.519 4.1 229.464 4.1 1.00 1.00
Partitioning of prep_getghc
- prep_getghc 2225.820 39.8 2225.447 39.7 89600 1.00 1.00
- prep_getghc(alltoall) 551.672 9.9 551.641 9.9 179200 1.00 1.00
- prep_getghc(getghc - 1 ) 1672.762 29.9 1672.467 29.9 89600 1.00 1.00
- subtotal 2225.820 39.8 2225.447 39.7 1.00 1.00
Partitioning of prep_fourwf
- prep_fourwf 17.677 0.3 17.674 0.3 12800 1.00 1.00
- fourwf%prep_four 14.211 0.3 14.211 0.3 11996 1.00 1.00
- alltoall%prep_fo 3.429 0.1 3.429 0.1 12800 1.00 1.00
- subtotal 17.639 0.3 17.640 0.3 1.00 1.00
Partitioning of prep_nonlop
- prep_nonlop 160.791 2.9 160.766 2.9 15232 1.00 1.00
- nonlop%prep_nonl%vtowfk 70.222 1.3 70.209 1.3 12800 1.00 1.00
- nonlop%prep_nonl%forstrn 79.314 1.4 79.301 1.4 2432 1.00 1.00
- prep_nonlop(alltoall) 3.528 0.1 3.529 0.1 15232 1.00 1.00
- (other) 7.727 0.1 7.726 0.1 -1 1.00 1.00
- subtotal 160.791 2.9 160.766 2.9 1.00 1.00
Partitioning of mkrho (upwards partitioning)
- mkrho 31.042 0.6 31.036 0.6 320 1.00 1.00
- mkrho%vtorho 31.042 0.6 31.036 0.6 320 1.00 1.00
- subtotal 31.042 0.6 31.036 0.6 1.00 1.00
Partitioning of inwffil
- inwffil 0.493 0.0 0.493 0.0 64 1.00 1.00
- subtotal 0.493 0.0 0.493 0.0 1.00 1.00
Partitioning of newkpt
- newkpt 0.492 0.0 0.492 0.0 64 1.00 1.00
- subtotal 0.492 0.0 0.492 0.0 1.00 1.00
Partitioning of newrho
- newrho 5.897 0.1 5.896 0.1 256 1.00 1.00
- fourdp%newrho 1.218 0.0 1.218 0.0 256 1.00 1.00
- subtotal 1.218 0.0 1.218 0.0 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 20.536 0.4 20.533 0.4 2560 1.00 1.00
- fourdp%(other) 19.317 0.3 19.316 0.3 2304 1.00 1.00
- fourdp%newrho 1.218 0.0 1.218 0.0 256 1.00 1.00
- subtotal 20.536 0.4 20.533 0.4 1.00 1.00
Partitioning of afterscfloop
- afterscfloop 223.764 4.0 223.725 4.0 64 1.00 1.00
- afterscfloop(forstr) 221.895 4.0 221.856 4.0 64 1.00 1.00
- afterscfloop(final) 1.868 0.0 1.868 0.0 64 1.00 1.00
- subtotal 223.763 4.0 223.725 4.0 1.00 1.00
Partitioning of forstr
- forstr 221.769 4.0 221.731 4.0 64 1.00 1.00
- forstr(forstrnps) 96.358 1.7 96.343 1.7 64 1.00 1.00
- forstr(forces) 3.201 0.1 3.201 0.1 64 1.00 1.00
- forstr(stress) 121.541 2.2 121.518 2.2 64 1.00 1.00
- subtotal 221.768 4.0 221.730 4.0 1.00 1.00
Partitioning of forstrnps
- forstrnps 96.358 1.7 96.342 1.7 64 1.00 1.00
- forstrnps(bef.loop band) 4.493 0.1 4.492 0.1 64 1.00 1.00
- forstrnps(nonlop+prep_ba 88.155 1.6 88.140 1.6 2432 1.00 1.00
- forstrnps(kinetic contr) 2.340 0.0 2.341 0.0 2432 1.00 1.00
- subtotal 96.358 1.7 96.342 1.7 1.00 1.00
Partitioning of outscfcv
- outscfcv 1.657 0.0 1.678 0.0 64 0.99 0.99
- subtotal 1.656 0.0 1.677 0.0 0.99 0.99
Partitioning of lobpcgwf2 core engine
- lobpcgwf2 4365.950 78.0 4365.370 78.0 448 1.00 1.00
- lobpcg_run 4365.053 78.0 4364.472 77.9 448 1.00 1.00
- lobpcg_orthoWrtPrev 311.101 5.6 311.056 5.6 87360 1.00 1.00
- lobpcg_Bortho 272.969 4.9 272.965 4.9 90048 1.00 1.00
- lobpcg_RayleighRitz 1534.929 27.4 1534.774 27.4 90048 1.00 1.00
- lobpcg_maxResidu 9.276 0.2 9.288 0.2 161280 1.00 1.00
- lobpcg_run@getAX_BX 2226.150 39.8 2225.787 39.7 89600 1.00 1.00
- lobpcg_RayleighRitz@hegv 1257.702 22.5 1257.577 22.5 90048 1.00 1.00
- subtotal 9978.302 178.3 9977.044 178.2 1.00 1.00
Partitioning of low-level xgBlock type
- xgBlock_potrf 18.442 0.3 18.463 0.3 90048 1.00 1.00
- xgBlock_trsm 35.343 0.6 35.381 0.6 270144 1.00 1.00
- xgBlock_gemm 780.774 13.9 781.088 13.9 1162560 1.00 1.00
- xgBlock_heev 1214.514 21.7 1214.398 21.7 18368 1.00 1.00
- xgBlock_hegvx 43.009 0.8 43.032 0.8 71680 1.00 1.00
- xgBlock_copy 6.249 0.1 6.331 0.1 574784 0.99 0.99
- subtotal 2080.096 37.2 2080.438 37.2 1.00 1.00
Partitioning of nonlop_ylm
- nonlop_ylm 1604.302 28.7 1604.031 28.6 104832 1.00 1.00
- nlo_ylm%opernla 781.351 14.0 781.164 13.9 1153152 1.00 1.00
- nlo_ylm%opernlb 784.657 14.0 784.898 14.0 985600 1.00 1.00
- nlo_ylm%opernlc 28.701 0.5 28.750 0.5 1012352 1.00 1.00
- nlo_ylm(other) 9.444 0.2 9.069 0.2 104832 1.04 1.04
- subtotal 1604.302 28.7 1604.031 28.6 1.00 1.00
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 229.625 4.1 229.352 4.1 1156160 1.00 1.00
-
- forstrnps:synchr 0.001 0.0 0.000 0.0 128 2.61 2.61
- mkrho :MPIrhor 0.001 0.0 0.001 0.0 320 0.99 0.99
- alltoall%back_wf 69.963 1.2 69.880 1.2 101596 1.00 1.00
- alltoall%forw_wf 42.051 0.8 42.014 0.8 89600 1.00 1.00
- subtotal 112.017 2.0 111.896 2.0 1.00 1.00
Additional information
- timana(1) 0.005 0.0 0.005 0.0 64 1.01 1.01
- total timab 15.352 0.3 15.349 0.3 18612902 1.00 1.00
- fourwf 229.519 4.1 229.464 4.1 101596 1.00 1.00
- newocc 1.427 0.0 1.427 0.0 320 1.00 1.00
- nonlop(total) 1605.123 28.7 1604.855 28.7 104832 1.00 1.00
Additional information about PAW segments
- forces:pawatm2ff 1.315 0.0 1.315 0.0 64 1.00 1.00
- stress:pawatm2ff 0.693 0.0 0.692 0.0 64 1.00 1.00
- setvtr:pawatm2ff 7.897 0.1 7.895 0.1 64 1.00 1.00
- pawinit 9.010 0.2 9.008 0.2 128 1.00 1.00
- vtowfk:rhoij 72.680 1.3 72.662 1.3 12800 1.00 1.00
- vtorho:pawmkrhoij 3.290 0.1 3.289 0.1 320 1.00 1.00
- pawmkrho 5.609 0.1 5.608 0.1 320 1.00 1.00
- scfcv_core:mknhat 2.964 0.1 2.964 0.1 320 1.00 1.00
- nhatgrid 0.151 0.0 0.151 0.0 128 1.00 1.00
- pawdenpot 26.397 0.5 26.393 0.5 320 1.00 1.00
- pawdij/symdij 4.828 0.1 4.830 0.1 320 1.00 1.00
Detailed analysis of some time consuming routines
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
(sec) (msec) (microsec)
- fourwf%(pot) 215.308 89600 2.403 55296 0.043
- fourwf%(den) 0.000 0
- fourdp 20.536 2560 8.022 27648 0.290
- nonlop(apply) 1455.587 89600 16.245 10700 1.518
- nonlop(forces) 0.000 0
- nonlop(forstr) 0.000 0
- projbd 0.000 0
- xc:pot/=fourdp 3.801 384 9.898 27648 0.358
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [4] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [5] 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
-
- [6] 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
-
- [7] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 87.5 wall= 87.5
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5599.5 wall= 5601.4
Reference in New Issue View Git Blame Copy Permalink