scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/hpc/Refs/t01.out.64procs-1

2259 lines
154 KiB
Plaintext
Raw Permalink Blame History

.Version 8.2.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel14.0 computer)
.Copyright (C) 1998-2016 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 : Wed 31 May 2017.
- ( at 15h46 )
- input file -> t01.in
- output file -> t01.out
- root for input files -> TMP/t01_input
- root for output files -> TMP/t01_output
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 = 64 mpssoang = 3 mqgrid = 3276
natom = 107 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 2
- mband = 640 mffmem = 1 mkmem = 1
mpw = 205 nfft = 32768 nkpt = 1
Pmy_natom= 14
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 72 nfftf = 46656
================================================================================
P This job should need less than 52.192 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 16.018 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =112 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 1
-
-outvars: echo values of preprocessed input variables --------
- iomode 1
acell 2.3010000000E+01 2.3010000000E+01 2.3010000000E+01 Bohr
amu 1.96966540E+02
bandpp 2
chksymbreak 0
ecut 8.00000000E+00 Hartree
- fftalg 401
densfor_pred 6
istwfk 1
ixc 11
kptopt 0
P mkmem 1
natom 107
nband 640
ngfft 64 64 64
ngfftdg 72 72 72
nkpt 1
- npband 8
- npfft 8
nstep 20
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 1.00000000E+01 Hartree
pawmixdg 1
prtden 0
prteig 0
prtwf 0
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
toldfe 1.00000000E-05 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 14
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 ==================================================================
- nproc = 64
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
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= 64 64 64
ecut(hartree)= 8.000 => boxcut(ratio)= 2.18451
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 10.000 => boxcut(ratio)= 2.19812
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is PSEUDO/au.paw
- pspatm: opening atomic psp file PSEUDO/au.paw
- Paw atomic data for element Au - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
- 79.00000 11.00000 20090122 znucl, zion, pspdat
7 11 2 0 1005 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.50000000
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1005 , AA= 0.12544E-03 BB= 0.99099E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1000 , AA= 0.12544E-03 BB= 0.99099E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1079 , AA= 0.12544E-03 BB= 0.99099E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1139 , 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
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.90631246E+06 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 205.000 205.000
================================================================================
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -3632.5642925628 -3.633E+03 3.863E-02 1.081E+02
ETOT 2 -3651.4519763506 -1.889E+01 1.260E-02 1.957E+01
ETOT 3 -3651.3463295321 1.056E-01 3.419E-03 2.235E+00
ETOT 4 -3651.6500092513 -3.037E-01 2.614E-03 1.271E+00
ETOT 5 -3651.6109465208 3.906E-02 1.119E-04 2.528E-01
ETOT 6 -3651.6209883195 -1.004E-02 2.514E-05 2.181E-01
ETOT 7 -3651.6110240002 9.964E-03 1.502E-05 7.482E-03
ETOT 8 -3651.6121845618 -1.161E-03 1.922E-05 8.761E-03
ETOT 9 -3651.6120694052 1.152E-04 1.264E-05 1.786E-03
ETOT 10 -3651.6120213938 4.801E-05 1.587E-05 2.039E-04
ETOT 11 -3651.6120254196 -4.026E-06 1.130E-05 1.063E-04
ETOT 12 -3651.6120264723 -1.053E-06 1.298E-05 4.950E-05
At SCF step 12, etot is converged :
for the second time, diff in etot= 1.053E-06 < toldfe= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.24819362E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.24819362E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.24819362E-04 sigma(2 1)= 0.00000000E+00
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 9.50992499
2 2.50000 9.50992499
3 2.50000 9.50992499
4 2.50000 9.52120171
5 2.50000 9.52120171
6 2.50000 9.51860004
7 2.50000 9.50795230
8 2.50000 9.50992499
9 2.50000 9.50992499
10 2.50000 9.51860004
11 2.50000 9.50795230
12 2.50000 9.52120171
13 2.50000 9.51860004
14 2.50000 9.52120171
15 2.50000 9.50795230
16 2.50000 9.53694174
17 2.50000 9.50135285
18 2.50000 9.50135285
19 2.50000 9.51575221
20 2.50000 9.52120171
21 2.50000 9.51860004
22 2.50000 9.50135285
23 2.50000 9.51575221
24 2.50000 9.50992499
25 2.50000 9.51860004
26 2.50000 9.50992499
27 2.50000 9.50795230
28 2.50000 9.52120171
29 2.50000 9.50135285
30 2.50000 9.51860004
31 2.50000 9.51575221
32 2.50000 9.50992499
33 2.50000 9.51860004
34 2.50000 9.51860004
35 2.50000 9.51575221
36 2.50000 9.51860004
37 2.50000 9.52120171
38 2.50000 9.52120171
39 2.50000 9.50795230
40 2.50000 9.50135285
41 2.50000 9.53694174
42 2.50000 9.50135285
43 2.50000 9.51575221
44 2.50000 9.51860004
45 2.50000 9.52120171
46 2.50000 9.50135285
47 2.50000 9.51575221
48 2.50000 9.50135285
49 2.50000 9.50135285
50 2.50000 9.53694174
51 2.50000 9.51575221
52 2.50000 9.53385940
53 2.50000 9.53385940
54 2.50000 9.53385940
55 2.50000 9.49609907
56 2.50000 9.50135285
57 2.50000 9.50135285
58 2.50000 9.53385940
59 2.50000 9.49609907
60 2.50000 9.51860004
61 2.50000 9.50135285
62 2.50000 9.52120171
63 2.50000 9.51575221
64 2.50000 9.50135285
65 2.50000 9.53385940
66 2.50000 9.50135285
67 2.50000 9.49609907
68 2.50000 9.51860004
69 2.50000 9.50135285
70 2.50000 9.50135285
71 2.50000 9.49609907
72 2.50000 9.51860004
73 2.50000 9.50992499
74 2.50000 9.50992499
75 2.50000 9.50795230
76 2.50000 9.50135285
77 2.50000 9.52120171
78 2.50000 9.51860004
79 2.50000 9.51575221
80 2.50000 9.51860004
81 2.50000 9.50992499
82 2.50000 9.51860004
83 2.50000 9.51575221
84 2.50000 9.50135285
85 2.50000 9.51860004
86 2.50000 9.52120171
87 2.50000 9.51575221
88 2.50000 9.53385940
89 2.50000 9.50135285
90 2.50000 9.50135285
91 2.50000 9.49609907
92 2.50000 9.50135285
93 2.50000 9.51860004
94 2.50000 9.50135285
95 2.50000 9.49609907
96 2.50000 9.51860004
97 2.50000 9.51860004
98 2.50000 9.50992499
99 2.50000 9.51575221
100 2.50000 9.50135285
101 2.50000 9.50135285
102 2.50000 9.51860004
103 2.50000 9.49609907
104 2.50000 9.51860004
105 2.50000 9.51860004
106 2.50000 9.51860004
107 2.50000 9.49609907
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 422.137232576911686
Compensation charge over fine fft grid = 422.161234856818055
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.47705 -2.05411 0.00006 0.00006 0.00000 -0.00082 -0.00082 0.00000 0.00000 -0.00026 -0.00009 0.00000 ...
-2.05411 10.17359 -0.00023 -0.00023 0.00000 0.00335 0.00335 0.00000 0.00000 0.00073 0.00025 0.00000 ...
0.00006 -0.00023 0.04610 -0.00003 0.00000 -0.65574 0.00041 0.00000 0.00000 0.00006 -0.00002 0.00000 ...
0.00006 -0.00023 -0.00003 0.04610 0.00000 0.00041 -0.65574 0.00000 0.00000 0.00006 0.00005 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04613 0.00000 0.00000 -0.65619 0.00004 0.00000 0.00000 0.00004 ...
-0.00082 0.00335 -0.65574 0.00041 0.00000 11.70358 -0.00633 0.00000 0.00000 -0.00047 0.00013 0.00000 ...
-0.00082 0.00335 0.00041 -0.65574 0.00000 -0.00633 11.70358 0.00000 0.00000 -0.00047 -0.00040 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.65619 0.00000 0.00000 11.71061 -0.00031 0.00000 0.00000 -0.00031 ...
0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00031 -0.30669 0.00000 0.00000 0.00013 ...
-0.00026 0.00073 0.00006 0.00006 0.00000 -0.00047 -0.00047 0.00000 0.00000 -0.30596 0.00021 0.00000 ...
-0.00009 0.00025 -0.00002 0.00005 0.00000 0.00013 -0.00040 0.00000 0.00000 0.00021 -0.30589 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00031 0.00013 0.00000 0.00000 -0.30669 ...
... only 12 components have been written...
Atom #107
0.47794 -2.05781 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00000 0.00005 ...
-2.05781 10.18851 -0.00001 -0.00001 -0.00001 0.00015 0.00015 0.00015 -0.00012 -0.00012 0.00000 -0.00012 ...
0.00000 -0.00001 0.04612 0.00000 0.00000 -0.65640 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 ...
0.00000 -0.00001 0.00000 0.04612 0.00000 -0.00003 -0.65640 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 ...
0.00000 -0.00001 0.00000 0.00000 0.04612 -0.00003 -0.00003 -0.65640 -0.00001 0.00000 0.00001 -0.00001 ...
-0.00002 0.00015 -0.65640 -0.00003 -0.00003 11.71593 0.00058 0.00058 0.00008 0.00008 -0.00005 -0.00001 ...
-0.00002 0.00015 -0.00003 -0.65640 -0.00003 0.00058 11.71593 0.00058 -0.00001 0.00008 0.00010 0.00008 ...
-0.00002 0.00015 -0.00003 -0.00003 -0.65640 0.00058 0.00058 11.71593 0.00008 -0.00001 -0.00005 0.00008 ...
0.00005 -0.00012 -0.00001 0.00000 -0.00001 0.00008 -0.00001 0.00008 -0.30877 -0.00016 0.00010 -0.00016 ...
0.00005 -0.00012 -0.00001 -0.00001 0.00000 0.00008 0.00008 -0.00001 -0.00016 -0.30877 -0.00005 -0.00016 ...
0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00010 -0.00005 0.00010 -0.00005 -0.30823 -0.00005 ...
0.00005 -0.00012 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00008 -0.00016 -0.00016 -0.00005 -0.30877 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.28204 0.01174 -0.00141 -0.00141 0.00000 0.00009 0.00009 0.00000 0.00000 0.03148 0.00967 0.00000 ...
0.01174 0.00026 0.00110 0.00110 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00047 -0.00017 0.00000 ...
-0.00141 0.00110 1.08510 -0.13153 0.00000 0.00418 -0.00053 0.00000 0.00000 -0.01797 -0.00604 0.00000 ...
-0.00141 0.00110 -0.13153 1.08510 0.00000 -0.00053 0.00418 0.00000 0.00000 -0.01797 0.00016 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.25280 0.00000 0.00000 0.00478 -0.00876 0.00000 0.00000 -0.00876 ...
0.00009 0.00001 0.00418 -0.00053 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00011 0.00016 0.00000 ...
0.00009 0.00001 -0.00053 0.00418 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00011 -0.00018 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00478 0.00000 0.00000 0.00002 -0.00028 0.00000 0.00000 -0.00028 ...
0.00000 0.00000 0.00000 0.00000 -0.00876 0.00000 0.00000 -0.00028 1.92424 0.00000 0.00000 -0.00811 ...
0.03148 -0.00047 -0.01797 -0.01797 0.00000 -0.00011 -0.00011 0.00000 0.00000 1.95661 0.00553 0.00000 ...
0.00967 -0.00017 -0.00604 0.00016 0.00000 0.00016 -0.00018 0.00000 0.00000 0.00553 1.96660 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00876 0.00000 0.00000 -0.00028 -0.00811 0.00000 0.00000 1.92424 ...
... only 12 components have been written...
Atom #107
1.24794 0.01238 0.00284 0.00284 0.00284 0.00001 0.00001 0.00001 -0.00404 -0.00404 0.00000 -0.00404 ...
0.01238 0.00027 -0.00010 -0.00010 -0.00010 -0.00000 -0.00000 -0.00000 -0.00009 -0.00009 0.00000 -0.00009 ...
0.00284 -0.00010 1.17766 -0.00528 -0.00528 0.00453 -0.00001 -0.00001 -0.00407 -0.00407 0.00085 -0.00294 ...
0.00284 -0.00010 -0.00528 1.17766 -0.00528 -0.00001 0.00453 -0.00001 -0.00294 -0.00407 -0.00169 -0.00407 ...
0.00284 -0.00010 -0.00528 -0.00528 1.17766 -0.00001 -0.00001 0.00453 -0.00407 -0.00294 0.00085 -0.00407 ...
0.00001 -0.00000 0.00453 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 ...
0.00001 -0.00000 -0.00001 0.00453 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00001 ...
0.00001 -0.00000 -0.00001 -0.00001 0.00453 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 ...
-0.00404 -0.00009 -0.00407 -0.00294 -0.00407 0.00001 -0.00001 0.00001 1.93433 -0.00685 -0.00066 -0.00685 ...
-0.00404 -0.00009 -0.00407 -0.00407 -0.00294 0.00001 0.00001 -0.00001 -0.00685 1.93433 0.00033 -0.00685 ...
0.00000 0.00000 0.00085 -0.00169 0.00085 -0.00001 0.00002 -0.00001 -0.00066 0.00033 1.97493 0.00033 ...
-0.00404 -0.00009 -0.00294 -0.00407 -0.00407 -0.00001 0.00001 0.00001 -0.00685 -0.00685 0.00033 1.93433 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 8.0230E-08; max= 1.2976E-05
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= 1.7797E-02; max dE/dt= 6.5615E-02; dE/dt below (all hartree)
1 0.000000000000 0.050319690653 0.050319690653
2 0.050319690653 0.000000000000 0.050319690653
3 0.050319690653 0.050319690653 0.000000000000
4 0.000000000000 -0.019008759097 0.000000000000
5 -0.019008759097 0.000000000000 0.000000000000
6 -0.001295023376 -0.001295023376 0.005636196624
7 0.000000000000 -0.000000000000 0.010453155272
8 0.000000000000 0.050319690653 -0.050319690653
9 0.050319690653 0.000000000000 -0.050319690653
10 -0.001295023376 -0.001295023376 -0.005636196624
11 0.000000000000 0.000000000000 -0.010453155272
12 0.000000000000 0.000000000000 -0.019008759097
13 -0.001295023376 0.005636196624 -0.001295023376
14 -0.019008759097 0.000000000000 -0.000000000000
15 -0.000000000000 0.010453155272 0.000000000000
16 0.000000000000 0.000000000000 0.000000000000
17 0.001765899131 -0.018911589646 0.000000000000
18 0.001765899131 0.000000000000 -0.018911589646
19 0.000000000000 0.004025038623 0.004025038623
20 0.000000000000 0.000000000000 0.019008759097
21 -0.001295023376 0.005636196624 0.001295023376
22 0.001765899131 0.000000000000 0.018911589646
23 0.000000000000 0.004025038623 -0.004025038623
24 0.000000000000 -0.050319690653 0.050319690653
25 -0.001295023376 -0.005636196624 -0.001295023376
26 0.050319690653 -0.050319690653 0.000000000000
27 0.000000000000 -0.010453155272 0.000000000000
28 0.000000000000 0.019008759097 0.000000000000
29 0.001765899131 0.018911589646 0.000000000000
30 -0.001295023376 0.001295023376 0.005636196624
31 0.000000000000 -0.004025038623 0.004025038623
32 0.000000000000 -0.050319690653 -0.050319690653
33 -0.001295023376 -0.005636196624 0.001295023376
34 -0.001295023376 0.001295023376 -0.005636196624
35 0.000000000000 -0.004025038623 -0.004025038623
36 0.005636196624 -0.001295023376 -0.001295023376
37 0.000000000000 0.000000000000 -0.019008759097
38 0.000000000000 -0.019008759097 0.000000000000
39 0.010453155272 0.000000000000 0.000000000000
40 -0.018911589646 0.001765899131 0.000000000000
41 0.000000000000 0.000000000000 0.000000000000
42 0.000000000000 0.001765899131 -0.018911589646
43 0.004025038623 0.000000000000 0.004025038623
44 0.005636196624 -0.001295023376 0.001295023376
45 0.000000000000 0.000000000000 0.019008759097
46 0.000000000000 0.001765899131 0.018911589646
47 0.004025038623 0.000000000000 -0.004025038623
48 -0.018911589646 0.000000000000 0.001765899131
49 0.000000000000 -0.018911589646 0.001765899131
50 0.000000000000 0.000000000000 0.000000000000
51 0.004025038623 0.004025038623 0.000000000000
52 0.065614981977 0.000000000000 0.000000000000
53 0.000000000000 0.065614981977 0.000000000000
54 0.000000000000 0.000000000000 0.065614981977
55 0.002773038587 0.002773038587 0.002773038587
56 -0.018911589646 0.000000000000 -0.001765899131
57 0.000000000000 -0.018911589646 -0.001765899131
58 0.000000000000 0.000000000000 -0.065614981977
59 0.002773038587 0.002773038587 -0.002773038587
60 0.005636196624 0.001295023376 -0.001295023376
61 0.000000000000 0.018911589646 0.001765899131
62 0.000000000000 0.019008759097 -0.000000000000
63 0.004025038623 -0.004025038623 0.000000000000
64 -0.018911589646 -0.001765899131 0.000000000000
65 0.000000000000 -0.065614981977 0.000000000000
66 0.000000000000 -0.001765899131 -0.018911589646
67 0.002773038587 -0.002773038587 0.002773038587
68 0.005636196624 0.001295023376 0.001295023376
69 0.000000000000 0.018911589646 -0.001765899131
70 0.000000000000 -0.001765899131 0.018911589646
71 0.002773038587 -0.002773038587 -0.002773038587
72 -0.005636196624 -0.001295023376 -0.001295023376
73 -0.050319690653 0.000000000000 0.050319690653
74 -0.050319690653 0.050319690653 0.000000000000
75 -0.010453155272 0.000000000000 0.000000000000
76 0.018911589646 0.001765899131 0.000000000000
77 0.019008759097 0.000000000000 0.000000000000
78 0.001295023376 -0.001295023376 0.005636196624
79 -0.004025038623 0.000000000000 0.004025038623
80 -0.005636196624 -0.001295023376 0.001295023376
81 -0.050319690653 -0.000000000000 -0.050319690653
82 0.001295023376 -0.001295023376 -0.005636196624
83 -0.004025038623 0.000000000000 -0.004025038623
84 0.018911589646 0.000000000000 0.001765899131
85 0.001295023376 0.005636196624 -0.001295023376
86 0.019008759097 0.000000000000 0.000000000000
87 -0.004025038623 0.004025038623 0.000000000000
88 -0.065614981977 0.000000000000 0.000000000000
89 -0.001765899131 -0.018911589646 0.000000000000
90 -0.001765899131 0.000000000000 -0.018911589646
91 -0.002773038587 0.002773038587 0.002773038587
92 0.018911589646 0.000000000000 -0.001765899131
93 0.001295023376 0.005636196624 0.001295023376
94 -0.001765899131 0.000000000000 0.018911589646
95 -0.002773038587 0.002773038587 -0.002773038587
96 -0.005636196624 0.001295023376 -0.001295023376
97 0.001295023376 -0.005636196624 -0.001295023376
98 -0.050319690653 -0.050319690653 0.000000000000
99 -0.004025038623 -0.004025038623 0.000000000000
100 0.018911589646 -0.001765899131 0.000000000000
101 -0.001765899131 0.018911589646 0.000000000000
102 0.001295023376 0.001295023376 0.005636196624
103 -0.002773038587 -0.002773038587 0.002773038587
104 -0.005636196624 0.001295023376 0.001295023376
105 0.001295023376 -0.005636196624 0.001295023376
106 0.001295023376 0.001295023376 -0.005636196624
107 -0.002773038587 -0.002773038587 -0.002773038587
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 -0.00218686182761 -0.00218686182761
2 -0.00218686182761 0.00000000000000 -0.00218686182761
3 -0.00218686182761 -0.00218686182761 -0.00000000000000
4 -0.00000000000000 0.00082610860916 -0.00000000000000
5 0.00082610860916 0.00000000000000 -0.00000000000000
6 0.00005628089421 0.00005628089421 -0.00024494552908
7 -0.00000000000000 0.00000000000000 -0.00045428749550
8 -0.00000000000000 -0.00218686182761 0.00218686182761
9 -0.00218686182761 0.00000000000000 0.00218686182761
10 0.00005628089421 0.00005628089421 0.00024494552908
11 -0.00000000000000 0.00000000000000 0.00045428749550
12 -0.00000000000000 0.00000000000000 0.00082610860916
13 0.00005628089421 -0.00024494552908 0.00005628089421
14 0.00082610860916 0.00000000000000 -0.00000000000000
15 -0.00000000000000 -0.00045428749550 -0.00000000000000
16 -0.00000000000000 0.00000000000000 -0.00000000000000
17 -0.00007674485575 0.00082188568647 -0.00000000000000
18 -0.00007674485575 0.00000000000000 0.00082188568647
19 -0.00000000000000 -0.00017492562465 -0.00017492562465
20 -0.00000000000000 0.00000000000000 -0.00082610860916
21 0.00005628089421 -0.00024494552908 -0.00005628089421
22 -0.00007674485575 0.00000000000000 -0.00082188568647
23 -0.00000000000000 -0.00017492562465 0.00017492562465
24 -0.00000000000000 0.00218686182761 -0.00218686182761
25 0.00005628089421 0.00024494552908 0.00005628089421
26 -0.00218686182761 0.00218686182761 -0.00000000000000
27 -0.00000000000000 0.00045428749550 -0.00000000000000
28 -0.00000000000000 -0.00082610860916 -0.00000000000000
29 -0.00007674485575 -0.00082188568647 -0.00000000000000
30 0.00005628089421 -0.00005628089421 -0.00024494552908
31 -0.00000000000000 0.00017492562465 -0.00017492562465
32 -0.00000000000000 0.00218686182761 0.00218686182761
33 0.00005628089421 0.00024494552908 -0.00005628089421
34 0.00005628089421 -0.00005628089421 0.00024494552908
35 -0.00000000000000 0.00017492562465 0.00017492562465
36 -0.00024494552908 0.00005628089421 0.00005628089421
37 -0.00000000000000 0.00000000000000 0.00082610860916
38 -0.00000000000000 0.00082610860916 -0.00000000000000
39 -0.00045428749550 0.00000000000000 -0.00000000000000
40 0.00082188568647 -0.00007674485575 -0.00000000000000
41 -0.00000000000000 0.00000000000000 -0.00000000000000
42 -0.00000000000000 -0.00007674485575 0.00082188568647
43 -0.00017492562465 0.00000000000000 -0.00017492562465
44 -0.00024494552908 0.00005628089421 -0.00005628089421
45 -0.00000000000000 0.00000000000000 -0.00082610860916
46 -0.00000000000000 -0.00007674485575 -0.00082188568647
47 -0.00017492562465 0.00000000000000 0.00017492562465
48 0.00082188568647 0.00000000000000 -0.00007674485575
49 -0.00000000000000 0.00082188568647 -0.00007674485575
50 -0.00000000000000 0.00000000000000 -0.00000000000000
51 -0.00017492562465 -0.00017492562465 -0.00000000000000
52 -0.00285158548359 0.00000000000000 -0.00000000000000
53 -0.00000000000000 -0.00285158548359 -0.00000000000000
54 -0.00000000000000 0.00000000000000 -0.00285158548359
55 -0.00012051449748 -0.00012051449748 -0.00012051449748
56 0.00082188568647 0.00000000000000 0.00007674485575
57 -0.00000000000000 0.00082188568647 0.00007674485575
58 -0.00000000000000 0.00000000000000 0.00285158548359
59 -0.00012051449748 -0.00012051449748 0.00012051449748
60 -0.00024494552908 -0.00005628089421 0.00005628089421
61 -0.00000000000000 -0.00082188568647 -0.00007674485575
62 -0.00000000000000 -0.00082610860916 -0.00000000000000
63 -0.00017492562465 0.00017492562465 -0.00000000000000
64 0.00082188568647 0.00007674485575 -0.00000000000000
65 -0.00000000000000 0.00285158548359 -0.00000000000000
66 -0.00000000000000 0.00007674485575 0.00082188568647
67 -0.00012051449748 0.00012051449748 -0.00012051449748
68 -0.00024494552908 -0.00005628089421 -0.00005628089421
69 -0.00000000000000 -0.00082188568647 0.00007674485575
70 -0.00000000000000 0.00007674485575 -0.00082188568647
71 -0.00012051449748 0.00012051449748 0.00012051449748
72 0.00024494552908 0.00005628089421 0.00005628089421
73 0.00218686182761 0.00000000000000 -0.00218686182761
74 0.00218686182761 -0.00218686182761 -0.00000000000000
75 0.00045428749550 0.00000000000000 -0.00000000000000
76 -0.00082188568647 -0.00007674485575 -0.00000000000000
77 -0.00082610860916 0.00000000000000 -0.00000000000000
78 -0.00005628089421 0.00005628089421 -0.00024494552908
79 0.00017492562465 0.00000000000000 -0.00017492562465
80 0.00024494552908 0.00005628089421 -0.00005628089421
81 0.00218686182761 0.00000000000000 0.00218686182761
82 -0.00005628089421 0.00005628089421 0.00024494552908
83 0.00017492562465 0.00000000000000 0.00017492562465
84 -0.00082188568647 0.00000000000000 -0.00007674485575
85 -0.00005628089421 -0.00024494552908 0.00005628089421
86 -0.00082610860916 0.00000000000000 -0.00000000000000
87 0.00017492562465 -0.00017492562465 -0.00000000000000
88 0.00285158548359 0.00000000000000 -0.00000000000000
89 0.00007674485575 0.00082188568647 -0.00000000000000
90 0.00007674485575 0.00000000000000 0.00082188568647
91 0.00012051449748 -0.00012051449748 -0.00012051449748
92 -0.00082188568647 0.00000000000000 0.00007674485575
93 -0.00005628089421 -0.00024494552908 -0.00005628089421
94 0.00007674485575 0.00000000000000 -0.00082188568647
95 0.00012051449748 -0.00012051449748 0.00012051449748
96 0.00024494552908 -0.00005628089421 0.00005628089421
97 -0.00005628089421 0.00024494552908 0.00005628089421
98 0.00218686182761 0.00218686182761 -0.00000000000000
99 0.00017492562465 0.00017492562465 -0.00000000000000
100 -0.00082188568647 0.00007674485575 -0.00000000000000
101 0.00007674485575 -0.00082188568647 -0.00000000000000
102 -0.00005628089421 -0.00005628089421 -0.00024494552908
103 0.00012051449748 0.00012051449748 -0.00012051449748
104 0.00024494552908 -0.00005628089421 -0.00005628089421
105 -0.00005628089421 0.00024494552908 -0.00005628089421
106 -0.00005628089421 -0.00005628089421 0.00024494552908
107 0.00012051449748 0.00012051449748 0.00012051449748
frms,max,avg= 7.7343335E-04 2.8515855E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.11245294709191 -0.11245294709191
2 -0.11245294709191 0.00000000000000 -0.11245294709191
3 -0.11245294709191 -0.11245294709191 -0.00000000000000
4 -0.00000000000000 0.04248020910398 -0.00000000000000
5 0.04248020910398 0.00000000000000 -0.00000000000000
6 0.00289407969878 0.00289407969878 -0.01259560447482
7 -0.00000000000000 0.00000000000000 -0.02336040030124
8 -0.00000000000000 -0.11245294709191 0.11245294709191
9 -0.11245294709191 0.00000000000000 0.11245294709191
10 0.00289407969878 0.00289407969878 0.01259560447482
11 -0.00000000000000 0.00000000000000 0.02336040030124
12 -0.00000000000000 0.00000000000000 0.04248020910398
13 0.00289407969878 -0.01259560447482 0.00289407969878
14 0.04248020910398 0.00000000000000 -0.00000000000000
15 -0.00000000000000 -0.02336040030124 -0.00000000000000
16 -0.00000000000000 0.00000000000000 -0.00000000000000
17 -0.00394637882228 0.04226305770648 -0.00000000000000
18 -0.00394637882228 0.00000000000000 0.04226305770648
19 -0.00000000000000 -0.00899503652480 -0.00899503652480
20 -0.00000000000000 0.00000000000000 -0.04248020910398
21 0.00289407969878 -0.01259560447482 -0.00289407969878
22 -0.00394637882228 0.00000000000000 -0.04226305770648
23 -0.00000000000000 -0.00899503652480 0.00899503652480
24 -0.00000000000000 0.11245294709191 -0.11245294709191
25 0.00289407969878 0.01259560447482 0.00289407969878
26 -0.11245294709191 0.11245294709191 -0.00000000000000
27 -0.00000000000000 0.02336040030124 -0.00000000000000
28 -0.00000000000000 -0.04248020910398 -0.00000000000000
29 -0.00394637882228 -0.04226305770648 -0.00000000000000
30 0.00289407969878 -0.00289407969878 -0.01259560447482
31 -0.00000000000000 0.00899503652480 -0.00899503652480
32 -0.00000000000000 0.11245294709191 0.11245294709191
33 0.00289407969878 0.01259560447482 -0.00289407969878
34 0.00289407969878 -0.00289407969878 0.01259560447482
35 -0.00000000000000 0.00899503652480 0.00899503652480
36 -0.01259560447482 0.00289407969878 0.00289407969878
37 -0.00000000000000 0.00000000000000 0.04248020910398
38 -0.00000000000000 0.04248020910398 -0.00000000000000
39 -0.02336040030124 0.00000000000000 -0.00000000000000
40 0.04226305770648 -0.00394637882228 -0.00000000000000
41 -0.00000000000000 0.00000000000000 -0.00000000000000
42 -0.00000000000000 -0.00394637882228 0.04226305770648
43 -0.00899503652480 0.00000000000000 -0.00899503652480
44 -0.01259560447482 0.00289407969878 -0.00289407969878
45 -0.00000000000000 0.00000000000000 -0.04248020910398
46 -0.00000000000000 -0.00394637882228 -0.04226305770648
47 -0.00899503652480 0.00000000000000 0.00899503652480
48 0.04226305770648 0.00000000000000 -0.00394637882228
49 -0.00000000000000 0.04226305770648 -0.00394637882228
50 -0.00000000000000 0.00000000000000 -0.00000000000000
51 -0.00899503652480 -0.00899503652480 -0.00000000000000
52 -0.14663440893532 0.00000000000000 -0.00000000000000
53 -0.00000000000000 -0.14663440893532 -0.00000000000000
54 -0.00000000000000 0.00000000000000 -0.14663440893532
55 -0.00619710410486 -0.00619710410486 -0.00619710410486
56 0.04226305770648 0.00000000000000 0.00394637882228
57 -0.00000000000000 0.04226305770648 0.00394637882228
58 -0.00000000000000 0.00000000000000 0.14663440893532
59 -0.00619710410486 -0.00619710410486 0.00619710410486
60 -0.01259560447482 -0.00289407969878 0.00289407969878
61 -0.00000000000000 -0.04226305770648 -0.00394637882228
62 -0.00000000000000 -0.04248020910398 -0.00000000000000
63 -0.00899503652480 0.00899503652480 -0.00000000000000
64 0.04226305770648 0.00394637882228 -0.00000000000000
65 -0.00000000000000 0.14663440893532 -0.00000000000000
66 -0.00000000000000 0.00394637882228 0.04226305770648
67 -0.00619710410486 0.00619710410486 -0.00619710410486
68 -0.01259560447482 -0.00289407969878 -0.00289407969878
69 -0.00000000000000 -0.04226305770648 0.00394637882228
70 -0.00000000000000 0.00394637882228 -0.04226305770648
71 -0.00619710410486 0.00619710410486 0.00619710410486
72 0.01259560447482 0.00289407969878 0.00289407969878
73 0.11245294709191 0.00000000000000 -0.11245294709191
74 0.11245294709191 -0.11245294709191 -0.00000000000000
75 0.02336040030124 0.00000000000000 -0.00000000000000
76 -0.04226305770648 -0.00394637882228 -0.00000000000000
77 -0.04248020910398 0.00000000000000 -0.00000000000000
78 -0.00289407969878 0.00289407969878 -0.01259560447482
79 0.00899503652480 0.00000000000000 -0.00899503652480
80 0.01259560447482 0.00289407969878 -0.00289407969878
81 0.11245294709191 0.00000000000000 0.11245294709191
82 -0.00289407969878 0.00289407969878 0.01259560447482
83 0.00899503652480 0.00000000000000 0.00899503652480
84 -0.04226305770648 0.00000000000000 -0.00394637882228
85 -0.00289407969878 -0.01259560447482 0.00289407969878
86 -0.04248020910398 0.00000000000000 -0.00000000000000
87 0.00899503652480 -0.00899503652480 -0.00000000000000
88 0.14663440893532 0.00000000000000 -0.00000000000000
89 0.00394637882228 0.04226305770648 -0.00000000000000
90 0.00394637882228 0.00000000000000 0.04226305770648
91 0.00619710410486 -0.00619710410486 -0.00619710410486
92 -0.04226305770648 0.00000000000000 0.00394637882228
93 -0.00289407969878 -0.01259560447482 -0.00289407969878
94 0.00394637882228 0.00000000000000 -0.04226305770648
95 0.00619710410486 -0.00619710410486 0.00619710410486
96 0.01259560447482 -0.00289407969878 0.00289407969878
97 -0.00289407969878 0.01259560447482 0.00289407969878
98 0.11245294709191 0.11245294709191 -0.00000000000000
99 0.00899503652480 0.00899503652480 -0.00000000000000
100 -0.04226305770648 0.00394637882228 -0.00000000000000
101 0.00394637882228 -0.04226305770648 -0.00000000000000
102 -0.00289407969878 -0.00289407969878 -0.01259560447482
103 0.00619710410486 0.00619710410486 -0.00619710410486
104 0.01259560447482 -0.00289407969878 -0.00289407969878
105 -0.00289407969878 0.01259560447482 -0.00289407969878
106 -0.00289407969878 -0.00289407969878 0.01259560447482
107 0.00619710410486 0.00619710410486 0.00619710410486
frms,max,avg= 3.9771539E-02 1.4663441E-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
Fermi (or HOMO) energy (hartree) = 0.26908 Average Vxc (hartree)= -0.46281
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband=640, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.10940 -0.06410 -0.06410 -0.06402 -0.06402 -0.06402 -0.06060 -0.02649
-0.02649 -0.02627 -0.02627 -0.02627 -0.02601 -0.02601 -0.02601 -0.02597
-0.02597 -0.02597 -0.02317 -0.01974 -0.01946 -0.01946 -0.01946 -0.01776
-0.01776 -0.01776 -0.01162 -0.00357 -0.00306 -0.00306 0.00331 0.00331
0.00331 0.00387 0.00487 0.00487 0.00729 0.00729 0.00729 0.00808
0.00808 0.00808 0.00830 0.00891 0.00891 0.00891 0.00916 0.00916
0.00925 0.00925 0.00925 0.00951 0.00951 0.00951 0.00969 0.00969
0.00969 0.00983 0.00983 0.01342 0.01342 0.01342 0.01839 0.02234
0.02234 0.02234 0.02262 0.02262 0.02275 0.02304 0.02304 0.02304
0.02355 0.02395 0.02406 0.02406 0.02472 0.02472 0.02472 0.02474
0.02474 0.02885 0.02885 0.02885 0.02886 0.02886 0.02886 0.02922
0.03023 0.03023 0.03023 0.03026 0.03026 0.03325 0.03325 0.03325
0.03336 0.03336 0.03336 0.03362 0.03362 0.03362 0.03388 0.03388
0.03388 0.03446 0.03446 0.03446 0.03489 0.03489 0.03503 0.03503
0.03503 0.03506 0.03515 0.03515 0.03515 0.03566 0.03566 0.03566
0.03612 0.03612 0.03612 0.03663 0.03663 0.03663 0.04121 0.04121
0.04310 0.04310 0.04348 0.04348 0.04348 0.04398 0.04398 0.04398
0.04398 0.04424 0.04428 0.04428 0.04428 0.04449 0.04449 0.04449
0.04462 0.04462 0.04512 0.04512 0.04512 0.04983 0.04983 0.04983
0.05286 0.05777 0.05777 0.05777 0.05828 0.05828 0.05828 0.05900
0.05914 0.05951 0.05951 0.05951 0.05989 0.05989 0.06051 0.06098
0.06098 0.06116 0.06116 0.06116 0.06159 0.06159 0.06186 0.06186
0.06186 0.06210 0.06210 0.06210 0.06428 0.06428 0.06428 0.06622
0.06685 0.06685 0.06685 0.06729 0.06729 0.06739 0.06739 0.06739
0.06740 0.06740 0.06740 0.06742 0.06765 0.06765 0.06765 0.06865
0.06865 0.06865 0.06901 0.06901 0.06901 0.06987 0.06987 0.07079
0.07079 0.07079 0.07093 0.07093 0.07093 0.07140 0.07140 0.07177
0.07185 0.07185 0.07185 0.07217 0.07217 0.07217 0.07279 0.07279
0.07279 0.07622 0.07622 0.07622 0.07776 0.07776 0.07868 0.08353
0.08353 0.08353 0.08776 0.08776 0.08801 0.08801 0.08801 0.08819
0.08819 0.08819 0.08838 0.08838 0.08838 0.08926 0.08926 0.08926
0.08930 0.08998 0.08998 0.08998 0.09016 0.09016 0.09078 0.09078
0.09078 0.09101 0.09101 0.09140 0.09140 0.09140 0.09145 0.09235
0.09235 0.09235 0.09345 0.09345 0.09345 0.09673 0.09673 0.09673
0.09765 0.09765 0.10154 0.10154 0.10175 0.10175 0.10175 0.10200
0.10200 0.10200 0.10230 0.10230 0.10230 0.10281 0.10281 0.10281
0.10286 0.10301 0.10301 0.10301 0.10357 0.10357 0.10357 0.10399
0.10399 0.10399 0.10451 0.10451 0.10451 0.10476 0.10497 0.10497
0.10497 0.10535 0.10535 0.10535 0.10641 0.10641 0.10641 0.10661
0.10661 0.10661 0.10699 0.10712 0.10712 0.10733 0.10733 0.10733
0.10788 0.10788 0.10794 0.10794 0.10794 0.10795 0.10819 0.10819
0.10819 0.10857 0.10857 0.10857 0.10953 0.10953 0.10953 0.10993
0.10993 0.10993 0.10995 0.10995 0.10995 0.11001 0.11001 0.11028
0.11028 0.11028 0.11044 0.11046 0.11046 0.11046 0.11103 0.11103
0.11157 0.11157 0.11157 0.11193 0.11293 0.11293 0.11293 0.11487
0.11549 0.11549 0.11549 0.11688 0.11688 0.11688 0.11746 0.11746
0.11799 0.11844 0.11844 0.11844 0.11906 0.11906 0.11906 0.11950
0.11950 0.11950 0.11950 0.12857 0.12857 0.13501 0.13501 0.13501
0.13523 0.13557 0.13557 0.13557 0.13699 0.13699 0.13699 0.13857
0.13857 0.14209 0.14209 0.14328 0.14328 0.14328 0.14570 0.14570
0.14581 0.14581 0.14581 0.14592 0.14592 0.14592 0.14624 0.14633
0.14633 0.14633 0.14643 0.14643 0.14676 0.14676 0.14676 0.14693
0.14693 0.14693 0.14719 0.14755 0.14755 0.14755 0.14860 0.14869
0.14869 0.14900 0.14900 0.14900 0.15088 0.15088 0.15088 0.15088
0.15088 0.15143 0.15143 0.15143 0.15176 0.15228 0.15228 0.15248
0.15248 0.15248 0.15316 0.15558 0.15933 0.15938 0.15938 0.15938
0.15939 0.15939 0.15939 0.15960 0.15960 0.15960 0.15975 0.15975
0.15983 0.15983 0.15983 0.15993 0.15993 0.15993 0.16045 0.16045
0.16045 0.16117 0.16117 0.16117 0.16145 0.16145 0.16174 0.16174
0.16174 0.16239 0.16239 0.16239 0.16282 0.16417 0.16417 0.16463
0.16463 0.16487 0.16487 0.16487 0.16506 0.16506 0.16506 0.16628
0.16628 0.16628 0.16633 0.16633 0.16633 0.16831 0.16831 0.16831
0.17102 0.17102 0.17118 0.17118 0.17118 0.17128 0.17128 0.17139
0.17139 0.17139 0.17323 0.17432 0.17432 0.17432 0.17537 0.17607
0.17607 0.17607 0.17657 0.17657 0.17769 0.17769 0.17769 0.17828
0.17928 0.17928 0.17928 0.18654 0.18654 0.18690 0.18690 0.18690
0.18848 0.18955 0.18955 0.19097 0.19097 0.19097 0.19104 0.19104
0.19151 0.19151 0.19151 0.19159 0.19159 0.19159 0.19165 0.19165
0.19165 0.19181 0.19201 0.19236 0.19236 0.19236 0.20053 0.20053
0.20053 0.20345 0.20345 0.20345 0.20375 0.20375 0.20375 0.20376
0.20384 0.20384 0.20459 0.20459 0.20459 0.20488 0.20488 0.20504
0.25963 0.25963 0.25963 0.26161 0.26161 0.26481 0.26490 0.26490
0.26490 0.26503 0.26503 0.26506 0.26506 0.26506 0.26537 0.26537
0.26537 0.26572 0.26572 0.26572 0.26671 0.26671 0.26671 0.27208
0.28842 0.28842 0.28842 0.29005 0.29005 0.29185 0.29185 0.29185
0.29194 0.29204 0.29204 0.29204 0.29205 0.29205 0.29216 0.29216
0.29216 0.29348 0.29348 0.29348 0.29453 0.29453 0.29453 0.29861
0.30309 0.30309 0.30309 0.35592 0.35592 0.35592 0.35867 0.35867
0.35985 0.35985 0.35985 0.36048 0.36048 0.36048 0.37065 0.42411
0.42436 0.42520 0.42738 0.42793 0.42815 0.42835 0.42875 0.42913
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
1.98237 1.98237 1.98237 1.95332 1.95332 1.78766 1.77904 1.77904
1.77904 1.76665 1.76665 1.76349 1.76349 1.76349 1.72840 1.72840
1.72840 1.68480 1.68480 1.68480 1.53082 1.53082 1.53082 0.36486
0.00013 0.00013 0.00013 0.00006 0.00006 0.00002 0.00002 0.00002
0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002
0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 9.34754734081605E+02
Hartree energy = 3.97112938307585E+02
XC energy = -6.00097526157226E+02
Ewald energy = -3.84643798526633E+03
PspCore energy = 4.02721992739892E+02
Loc. psp. energy= -1.38267958417946E+03
Spherical terms = 4.43078939709852E+02
>>>>> Internal E= -3.65154649076408E+03
-kT*entropy = -3.27098657933626E-02
>>>>>>>>> Etotal= -3.65157920062987E+03
"Double-counting" decomposition of free energy:
Band energy = 1.19650881699831E+02
Ewald energy = -3.84643798526633E+03
PspCore energy = 4.02721992739892E+02
Dble-C XC-energy= -2.60581083869754E+02
Spherical terms = -6.69331219101617E+01
>>>>> Internal E= -3.65157931660652E+03
-kT*entropy = -3.27098657933626E-02
>>>> Etotal (DC)= -3.65161202647231E+03
>Total energy in eV = -9.93645233235314E+04
>Total DC energy in eV = -9.93654165601305E+04
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.24819362E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.24819362E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.24819362E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.5441E+01 GPa]
- sigma(1 1)= -1.54407161E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.54407161E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.54407161E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 2.3010000000E+01 2.3010000000E+01 2.3010000000E+01 Bohr
amu 1.96966540E+02
bandpp 2
chksymbreak 0
ecut 8.00000000E+00 Hartree
etotal -3.6516120265E+03
fcart -4.4457355437E-20 -2.1868618276E-03 -2.1868618276E-03
-2.1868618276E-03 9.7527531871E-21 -2.1868618276E-03
-2.1868618276E-03 -2.1868618276E-03 -7.2195705411E-21
-4.4457355437E-20 8.2610860916E-04 -7.2195705411E-21
8.2610860916E-04 9.7527531871E-21 -7.2195705411E-21
5.6280894214E-05 5.6280894214E-05 -2.4494552908E-04
-4.4457355437E-20 9.7527531871E-21 -4.5428749550E-04
-4.4457355437E-20 -2.1868618276E-03 2.1868618276E-03
-2.1868618276E-03 9.7527531870E-21 2.1868618276E-03
5.6280894214E-05 5.6280894214E-05 2.4494552908E-04
-4.4457355437E-20 9.7527531871E-21 4.5428749550E-04
-4.4457355437E-20 9.7527531871E-21 8.2610860916E-04
5.6280894214E-05 -2.4494552908E-04 5.6280894214E-05
8.2610860916E-04 9.7527531871E-21 -7.2195705410E-21
-4.4457355437E-20 -4.5428749550E-04 -7.2195705411E-21
-4.4457355437E-20 9.7527531871E-21 -7.2195705411E-21
-7.6744855754E-05 8.2188568647E-04 -7.2195705411E-21
-7.6744855754E-05 9.7527531871E-21 8.2188568647E-04
-4.4457355437E-20 -1.7492562465E-04 -1.7492562465E-04
-4.4457355437E-20 9.7527531871E-21 -8.2610860916E-04
5.6280894214E-05 -2.4494552908E-04 -5.6280894214E-05
-7.6744855754E-05 9.7527531871E-21 -8.2188568647E-04
-4.4457355437E-20 -1.7492562465E-04 1.7492562465E-04
-4.4457355437E-20 2.1868618276E-03 -2.1868618276E-03
5.6280894214E-05 2.4494552908E-04 5.6280894214E-05
-2.1868618276E-03 2.1868618276E-03 -7.2195705411E-21
-4.4457355437E-20 4.5428749550E-04 -7.2195705411E-21
-4.4457355437E-20 -8.2610860916E-04 -7.2195705411E-21
-7.6744855754E-05 -8.2188568647E-04 -7.2195705411E-21
5.6280894214E-05 -5.6280894214E-05 -2.4494552908E-04
-4.4457355437E-20 1.7492562465E-04 -1.7492562465E-04
-4.4457355437E-20 2.1868618276E-03 2.1868618276E-03
5.6280894214E-05 2.4494552908E-04 -5.6280894214E-05
5.6280894214E-05 -5.6280894214E-05 2.4494552908E-04
-4.4457355437E-20 1.7492562465E-04 1.7492562465E-04
-2.4494552908E-04 5.6280894214E-05 5.6280894214E-05
-4.4457355437E-20 9.7527531871E-21 8.2610860916E-04
-4.4457355437E-20 8.2610860916E-04 -7.2195705411E-21
-4.5428749550E-04 9.7527531871E-21 -7.2195705411E-21
8.2188568647E-04 -7.6744855754E-05 -7.2195705411E-21
-4.4457355437E-20 9.7527531871E-21 -7.2195705411E-21
-4.4457355437E-20 -7.6744855754E-05 8.2188568647E-04
-1.7492562465E-04 9.7527531871E-21 -1.7492562465E-04
-2.4494552908E-04 5.6280894214E-05 -5.6280894214E-05
-4.4457355437E-20 9.7527531871E-21 -8.2610860916E-04
-4.4457355437E-20 -7.6744855754E-05 -8.2188568647E-04
-1.7492562465E-04 9.7527531871E-21 1.7492562465E-04
8.2188568647E-04 9.7527531871E-21 -7.6744855754E-05
-4.4457355437E-20 8.2188568647E-04 -7.6744855754E-05
-4.4457355437E-20 9.7527531871E-21 -7.2195705411E-21
-1.7492562465E-04 -1.7492562465E-04 -7.2195705411E-21
-2.8515854836E-03 9.7527531871E-21 -7.2195705411E-21
-4.4457355437E-20 -2.8515854836E-03 -7.2195705411E-21
-4.4457355437E-20 9.7527531871E-21 -2.8515854836E-03
-1.2051449748E-04 -1.2051449748E-04 -1.2051449748E-04
8.2188568647E-04 9.7527531870E-21 7.6744855754E-05
-4.4457355437E-20 8.2188568647E-04 7.6744855754E-05
-4.4457355437E-20 9.7527531870E-21 2.8515854836E-03
-1.2051449748E-04 -1.2051449748E-04 1.2051449748E-04
-2.4494552908E-04 -5.6280894214E-05 5.6280894214E-05
-4.4457355437E-20 -8.2188568647E-04 -7.6744855754E-05
-4.4457355437E-20 -8.2610860916E-04 -7.2195705410E-21
-1.7492562465E-04 1.7492562465E-04 -7.2195705411E-21
8.2188568647E-04 7.6744855754E-05 -7.2195705411E-21
-4.4457355437E-20 2.8515854836E-03 -7.2195705411E-21
-4.4457355437E-20 7.6744855754E-05 8.2188568647E-04
-1.2051449748E-04 1.2051449748E-04 -1.2051449748E-04
-2.4494552908E-04 -5.6280894214E-05 -5.6280894214E-05
-4.4457355437E-20 -8.2188568647E-04 7.6744855754E-05
-4.4457355437E-20 7.6744855754E-05 -8.2188568647E-04
-1.2051449748E-04 1.2051449748E-04 1.2051449748E-04
2.4494552908E-04 5.6280894214E-05 5.6280894214E-05
2.1868618276E-03 9.7527531871E-21 -2.1868618276E-03
2.1868618276E-03 -2.1868618276E-03 -7.2195705411E-21
4.5428749550E-04 9.7527531871E-21 -7.2195705411E-21
-8.2188568647E-04 -7.6744855754E-05 -7.2195705411E-21
-8.2610860916E-04 9.7527531871E-21 -7.2195705411E-21
-5.6280894214E-05 5.6280894214E-05 -2.4494552908E-04
1.7492562465E-04 9.7527531871E-21 -1.7492562465E-04
2.4494552908E-04 5.6280894214E-05 -5.6280894214E-05
2.1868618276E-03 9.7527531871E-21 2.1868618276E-03
-5.6280894214E-05 5.6280894214E-05 2.4494552908E-04
1.7492562465E-04 9.7527531871E-21 1.7492562465E-04
-8.2188568647E-04 9.7527531870E-21 -7.6744855754E-05
-5.6280894214E-05 -2.4494552908E-04 5.6280894214E-05
-8.2610860916E-04 9.7527531871E-21 -7.2195705411E-21
1.7492562465E-04 -1.7492562465E-04 -7.2195705411E-21
2.8515854836E-03 9.7527531871E-21 -7.2195705411E-21
7.6744855754E-05 8.2188568647E-04 -7.2195705411E-21
7.6744855754E-05 9.7527531871E-21 8.2188568647E-04
1.2051449748E-04 -1.2051449748E-04 -1.2051449748E-04
-8.2188568647E-04 9.7527531870E-21 7.6744855754E-05
-5.6280894214E-05 -2.4494552908E-04 -5.6280894214E-05
7.6744855754E-05 9.7527531870E-21 -8.2188568647E-04
1.2051449748E-04 -1.2051449748E-04 1.2051449748E-04
2.4494552908E-04 -5.6280894214E-05 5.6280894214E-05
-5.6280894214E-05 2.4494552908E-04 5.6280894214E-05
2.1868618276E-03 2.1868618276E-03 -7.2195705411E-21
1.7492562465E-04 1.7492562465E-04 -7.2195705411E-21
-8.2188568647E-04 7.6744855754E-05 -7.2195705411E-21
7.6744855754E-05 -8.2188568647E-04 -7.2195705412E-21
-5.6280894214E-05 -5.6280894214E-05 -2.4494552908E-04
1.2051449748E-04 1.2051449748E-04 -1.2051449748E-04
2.4494552908E-04 -5.6280894214E-05 -5.6280894214E-05
-5.6280894214E-05 2.4494552908E-04 -5.6280894214E-05
-5.6280894214E-05 -5.6280894214E-05 2.4494552908E-04
1.2051449748E-04 1.2051449748E-04 1.2051449748E-04
- fftalg 401
densfor_pred 6
istwfk 1
ixc 11
kptopt 0
P mkmem 1
natom 107
nband 640
ngfft 64 64 64
ngfftdg 72 72 72
nkpt 1
- npband 8
- npfft 8
nstep 20
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 1.982369 1.982369
1.982369 1.953323 1.953323 1.787657 1.779041 1.779041
1.779041 1.766654 1.766654 1.763489 1.763489 1.763489
1.728395 1.728395 1.728395 1.684800 1.684800 1.684800
1.530820 1.530820 1.530820 0.364860 0.000126 0.000126
0.000126 0.000056 0.000056 0.000023 0.000023 0.000023
0.000022 0.000021 0.000021 0.000021 0.000020 0.000020
0.000019 0.000019 0.000019 0.000010 0.000010 0.000010
0.000006 0.000006 0.000006 0.000001 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 1.00000000E+01 Hartree
pawmixdg 1
prtden 0
prteig 0
prtwf 0
spgroup 221
strten -5.2481936182E-04 -5.2481936182E-04 -5.2481936182E-04
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
toldfe 1.00000000E-05 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 14
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
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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.
-
- [2] 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).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xue, 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/about/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
-
- [4] ABINIT : First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment : the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
-
- [5] A brief introduction to the ABINIT software package.
- Z. Kristallogr. 220, 558-562 (2005).
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
- Comment : the second generic paper describing the ABINIT project. Note that this paper
- should be cited especially if you are using the GW part of ABINIT, as several authors
- of this part are not in the list of authors of the first or third paper.
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
- the licence allows the authors to put it on the Web).
-
- Proc. 0 individual time (sec): cpu= 141.6 wall= 142.2
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9058.3 wall= 9098.7
Reference in New Issue View Git Blame Copy Permalink