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.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 15h39 )
- 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 = 60 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 = 415 nfft = 54000 nkpt = 1
Pmy_natom= 14
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 72 nfftf = 93312
================================================================================
P This job should need less than 71.717 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 16.213 Mbytes ; DEN or POT disk file : 0.714 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 60 60 60
ngfftdg 72 72 72
nkpt 1
- npband 8
- npfft 4
nstep 20
nsym 48
ntypat 1
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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
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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
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-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
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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
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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
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4.0564400668E+00 0.0000000000E+00 8.1199275028E+00
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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
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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
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4.0564400668E+00 8.1199275028E+00 0.0000000000E+00
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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
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8.1226529438E+00 2.0273193191E+00 6.0881837848E+00
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1.0155466512E+01 8.1321614456E+00 2.0209010573E+00
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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
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3.8189495400E+00 7.6424419993E+00 1.9191050460E+01
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0.0000000000E+00 7.6655608007E+00 1.5344439199E+01
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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
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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
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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
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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 = 32
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= 60 60 60
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04797
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 415.000 415.000
================================================================================
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -3632.4669173383 -3.632E+03 4.029E-02 1.080E+02
ETOT 2 -3651.4896504034 -1.902E+01 1.464E-02 1.914E+01
ETOT 3 -3651.3510414402 1.386E-01 3.934E-03 2.294E+00
ETOT 4 -3651.6469262747 -2.959E-01 9.187E-04 1.332E+00
ETOT 5 -3651.6132602361 3.367E-02 9.379E-05 2.498E-01
ETOT 6 -3651.6205963065 -7.336E-03 2.055E-05 2.170E-01
ETOT 7 -3651.6107313972 9.865E-03 1.555E-05 1.007E-02
ETOT 8 -3651.6121894305 -1.458E-03 1.642E-05 6.427E-03
ETOT 9 -3651.6120896384 9.979E-05 1.295E-05 1.969E-03
ETOT 10 -3651.6120205504 6.909E-05 1.548E-05 2.274E-04
ETOT 11 -3651.6120265394 -5.989E-06 1.314E-05 9.674E-05
ETOT 12 -3651.6120266132 -7.380E-08 1.377E-05 4.522E-05
At SCF step 12, etot is converged :
for the second time, diff in etot= 7.380E-08 < toldfe= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.25431943E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.25431943E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.25431943E-04 sigma(2 1)= 0.00000000E+00
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 9.50984305
2 2.50000 9.50984305
3 2.50000 9.50984305
4 2.50000 9.52103519
5 2.50000 9.52103519
6 2.50000 9.51861567
7 2.50000 9.50794495
8 2.50000 9.50984305
9 2.50000 9.50984305
10 2.50000 9.51861567
11 2.50000 9.50794495
12 2.50000 9.52103519
13 2.50000 9.51861567
14 2.50000 9.52103519
15 2.50000 9.50794495
16 2.50000 9.53681444
17 2.50000 9.50130681
18 2.50000 9.50130681
19 2.50000 9.51572663
20 2.50000 9.52103519
21 2.50000 9.51861567
22 2.50000 9.50130681
23 2.50000 9.51572663
24 2.50000 9.50984305
25 2.50000 9.51861567
26 2.50000 9.50984305
27 2.50000 9.50794495
28 2.50000 9.52103519
29 2.50000 9.50130681
30 2.50000 9.51861567
31 2.50000 9.51572663
32 2.50000 9.50984305
33 2.50000 9.51861567
34 2.50000 9.51861567
35 2.50000 9.51572663
36 2.50000 9.51861567
37 2.50000 9.52103519
38 2.50000 9.52103519
39 2.50000 9.50794495
40 2.50000 9.50130681
41 2.50000 9.53681444
42 2.50000 9.50130681
43 2.50000 9.51572663
44 2.50000 9.51861567
45 2.50000 9.52103519
46 2.50000 9.50130681
47 2.50000 9.51572663
48 2.50000 9.50130681
49 2.50000 9.50130681
50 2.50000 9.53681444
51 2.50000 9.51572663
52 2.50000 9.53368008
53 2.50000 9.53368008
54 2.50000 9.53368008
55 2.50000 9.49605987
56 2.50000 9.50130681
57 2.50000 9.50130681
58 2.50000 9.53368008
59 2.50000 9.49605987
60 2.50000 9.51861567
61 2.50000 9.50130681
62 2.50000 9.52103519
63 2.50000 9.51572663
64 2.50000 9.50130681
65 2.50000 9.53368008
66 2.50000 9.50130681
67 2.50000 9.49605987
68 2.50000 9.51861567
69 2.50000 9.50130681
70 2.50000 9.50130681
71 2.50000 9.49605987
72 2.50000 9.51861567
73 2.50000 9.50984305
74 2.50000 9.50984305
75 2.50000 9.50794495
76 2.50000 9.50130681
77 2.50000 9.52103519
78 2.50000 9.51861567
79 2.50000 9.51572663
80 2.50000 9.51861567
81 2.50000 9.50984305
82 2.50000 9.51861567
83 2.50000 9.51572663
84 2.50000 9.50130681
85 2.50000 9.51861567
86 2.50000 9.52103519
87 2.50000 9.51572663
88 2.50000 9.53368008
89 2.50000 9.50130681
90 2.50000 9.50130681
91 2.50000 9.49605987
92 2.50000 9.50130681
93 2.50000 9.51861567
94 2.50000 9.50130681
95 2.50000 9.49605987
96 2.50000 9.51861567
97 2.50000 9.51861567
98 2.50000 9.50984305
99 2.50000 9.51572663
100 2.50000 9.50130681
101 2.50000 9.50130681
102 2.50000 9.51861567
103 2.50000 9.49605987
104 2.50000 9.51861567
105 2.50000 9.51861567
106 2.50000 9.51861567
107 2.50000 9.49605987
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 422.120827511881487
Compensation charge over fine fft grid = 422.161881623829231
==== 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 10.17361 -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 -0.65575 0.00041 0.00000 0.00000 0.00006 -0.00002 0.00000 ...
0.00006 -0.00023 -0.00003 0.04610 0.00000 0.00041 -0.65575 0.00000 0.00000 0.00006 0.00005 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04613 0.00000 0.00000 -0.65620 0.00004 0.00000 0.00000 0.00004 ...
-0.00082 0.00335 -0.65575 0.00041 0.00000 11.70364 -0.00633 0.00000 0.00000 -0.00047 0.00013 0.00000 ...
-0.00082 0.00335 0.00041 -0.65575 0.00000 -0.00633 11.70364 0.00000 0.00000 -0.00047 -0.00040 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.65620 0.00000 0.00000 11.71066 -0.00031 0.00000 0.00000 -0.00031 ...
0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00031 -0.30668 0.00000 0.00000 0.00013 ...
-0.00026 0.00073 0.00006 0.00006 0.00000 -0.00047 -0.00047 0.00000 0.00000 -0.30595 0.00021 0.00000 ...
-0.00009 0.00025 -0.00002 0.00005 0.00000 0.00013 -0.00040 0.00000 0.00000 0.00021 -0.30587 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00031 0.00013 0.00000 0.00000 -0.30668 ...
... only 12 components have been written...
Atom #107
0.47794 -2.05783 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00000 0.00005 ...
-2.05783 10.18857 -0.00001 -0.00001 -0.00001 0.00015 0.00015 0.00015 -0.00012 -0.00012 0.00000 -0.00012 ...
0.00000 -0.00001 0.04613 0.00000 0.00000 -0.65641 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 ...
0.00000 -0.00001 0.00000 0.04613 0.00000 -0.00003 -0.65641 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 ...
0.00000 -0.00001 0.00000 0.00000 0.04613 -0.00003 -0.00003 -0.65641 -0.00001 0.00000 0.00001 -0.00001 ...
-0.00002 0.00015 -0.65641 -0.00003 -0.00003 11.71605 0.00058 0.00058 0.00008 0.00008 -0.00005 -0.00001 ...
-0.00002 0.00015 -0.00003 -0.65641 -0.00003 0.00058 11.71605 0.00058 -0.00001 0.00008 0.00010 0.00008 ...
-0.00002 0.00015 -0.00003 -0.00003 -0.65641 0.00058 0.00058 11.71605 0.00008 -0.00001 -0.00005 0.00008 ...
0.00005 -0.00012 -0.00001 0.00000 -0.00001 0.00008 -0.00001 0.00008 -0.30875 -0.00016 0.00010 -0.00016 ...
0.00005 -0.00012 -0.00001 -0.00001 0.00000 0.00008 0.00008 -0.00001 -0.00016 -0.30875 -0.00005 -0.00016 ...
0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00010 -0.00005 0.00010 -0.00005 -0.30822 -0.00005 ...
0.00005 -0.00012 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00008 -0.00016 -0.00016 -0.00005 -0.30875 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.28205 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 1.08516 -0.13153 0.00000 0.00419 -0.00053 0.00000 0.00000 -0.01797 -0.00605 0.00000 ...
-0.00141 0.00110 -0.13153 1.08516 0.00000 -0.00053 0.00419 0.00000 0.00000 -0.01797 0.00016 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.25285 0.00000 0.00000 0.00478 -0.00875 0.00000 0.00000 -0.00875 ...
0.00009 0.00001 0.00419 -0.00053 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00011 0.00016 0.00000 ...
0.00009 0.00001 -0.00053 0.00419 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 -0.00875 0.00000 0.00000 -0.00028 1.92423 0.00000 0.00000 -0.00811 ...
0.03148 -0.00047 -0.01797 -0.01797 0.00000 -0.00011 -0.00011 0.00000 0.00000 1.95660 0.00553 0.00000 ...
0.00967 -0.00017 -0.00605 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 -0.00875 0.00000 0.00000 -0.00028 -0.00811 0.00000 0.00000 1.92423 ...
... only 12 components have been written...
Atom #107
1.24798 0.01238 0.00281 0.00281 0.00281 0.00001 0.00001 0.00001 -0.00403 -0.00403 0.00000 -0.00403 ...
0.01238 0.00027 -0.00010 -0.00010 -0.00010 -0.00000 -0.00000 -0.00000 -0.00009 -0.00009 0.00000 -0.00009 ...
0.00281 -0.00010 1.17777 -0.00528 -0.00528 0.00454 -0.00001 -0.00001 -0.00408 -0.00408 0.00085 -0.00294 ...
0.00281 -0.00010 -0.00528 1.17777 -0.00528 -0.00001 0.00454 -0.00001 -0.00294 -0.00408 -0.00170 -0.00408 ...
0.00281 -0.00010 -0.00528 -0.00528 1.17777 -0.00001 -0.00001 0.00454 -0.00408 -0.00294 0.00085 -0.00408 ...
0.00001 -0.00000 0.00454 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 ...
0.00001 -0.00000 -0.00001 0.00454 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00001 ...
0.00001 -0.00000 -0.00001 -0.00001 0.00454 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 ...
-0.00403 -0.00009 -0.00408 -0.00294 -0.00408 0.00001 -0.00001 0.00001 1.93431 -0.00685 -0.00066 -0.00685 ...
-0.00403 -0.00009 -0.00408 -0.00408 -0.00294 0.00001 0.00001 -0.00001 -0.00685 1.93431 0.00033 -0.00685 ...
0.00000 0.00000 0.00085 -0.00170 0.00085 -0.00001 0.00002 -0.00001 -0.00066 0.00033 1.97492 0.00033 ...
-0.00403 -0.00009 -0.00294 -0.00408 -0.00408 -0.00001 0.00001 0.00001 -0.00685 -0.00685 0.00033 1.93431 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 7.2549E-08; max= 1.3770E-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= 1.7763E-02; max dE/dt= 6.5555E-02; dE/dt below (all hartree)
1 0.000000000000 0.050215474022 0.050215474022
2 0.050215474022 0.000000000000 0.050215474022
3 0.050215474022 0.050215474022 0.000000000000
4 0.000000000000 -0.018980746219 0.000000000000
5 -0.018980746219 0.000000000000 0.000000000000
6 -0.001414821180 -0.001414821180 0.005387744233
7 0.000000000000 0.000000000000 0.009989218825
8 -0.000000000000 0.050215474022 -0.050215474022
9 0.050215474022 0.000000000000 -0.050215474022
10 -0.001414821180 -0.001414821180 -0.005387744233
11 0.000000000000 0.000000000000 -0.009989218825
12 0.000000000000 0.000000000000 -0.018980746219
13 -0.001414821180 0.005387744233 -0.001414821180
14 -0.018980746219 0.000000000000 0.000000000000
15 0.000000000000 0.009989218825 0.000000000000
16 0.000000000000 0.000000000000 0.000000000000
17 0.001812188348 -0.018970804128 0.000000000000
18 0.001812188348 0.000000000000 -0.018970804128
19 0.000000000000 0.003982153357 0.003982153357
20 0.000000000000 -0.000000000000 0.018980746219
21 -0.001414821180 0.005387744233 0.001414821180
22 0.001812188348 0.000000000000 0.018970804128
23 0.000000000000 0.003982153357 -0.003982153357
24 0.000000000000 -0.050215474022 0.050215474022
25 -0.001414821180 -0.005387744233 -0.001414821180
26 0.050215474022 -0.050215474022 0.000000000000
27 0.000000000000 -0.009989218825 0.000000000000
28 0.000000000000 0.018980746219 -0.000000000000
29 0.001812188348 0.018970804128 0.000000000000
30 -0.001414821180 0.001414821180 0.005387744233
31 0.000000000000 -0.003982153357 0.003982153357
32 0.000000000000 -0.050215474022 -0.050215474022
33 -0.001414821180 -0.005387744233 0.001414821180
34 -0.001414821180 0.001414821180 -0.005387744233
35 0.000000000000 -0.003982153357 -0.003982153357
36 0.005387744233 -0.001414821180 -0.001414821180
37 0.000000000000 0.000000000000 -0.018980746219
38 0.000000000000 -0.018980746219 0.000000000000
39 0.009989218825 0.000000000000 0.000000000000
40 -0.018970804128 0.001812188348 0.000000000000
41 0.000000000000 0.000000000000 0.000000000000
42 0.000000000000 0.001812188348 -0.018970804128
43 0.003982153357 0.000000000000 0.003982153357
44 0.005387744233 -0.001414821180 0.001414821180
45 -0.000000000000 0.000000000000 0.018980746219
46 0.000000000000 0.001812188348 0.018970804128
47 0.003982153357 0.000000000000 -0.003982153357
48 -0.018970804128 0.000000000000 0.001812188348
49 0.000000000000 -0.018970804128 0.001812188348
50 0.000000000000 0.000000000000 0.000000000000
51 0.003982153357 0.003982153357 0.000000000000
52 0.065554565694 -0.000000000000 -0.000000000000
53 -0.000000000000 0.065554565694 -0.000000000000
54 0.000000000000 -0.000000000000 0.065554565694
55 0.002693236741 0.002693236741 0.002693236741
56 -0.018970804128 0.000000000000 -0.001812188348
57 0.000000000000 -0.018970804128 -0.001812188348
58 0.000000000000 0.000000000000 -0.065554565694
59 0.002693236741 0.002693236741 -0.002693236741
60 0.005387744233 0.001414821180 -0.001414821180
61 0.000000000000 0.018970804128 0.001812188348
62 -0.000000000000 0.018980746219 0.000000000000
63 0.003982153357 -0.003982153357 0.000000000000
64 -0.018970804128 -0.001812188348 0.000000000000
65 0.000000000000 -0.065554565694 0.000000000000
66 0.000000000000 -0.001812188348 -0.018970804128
67 0.002693236741 -0.002693236741 0.002693236741
68 0.005387744233 0.001414821180 0.001414821180
69 0.000000000000 0.018970804128 -0.001812188348
70 0.000000000000 -0.001812188348 0.018970804128
71 0.002693236741 -0.002693236741 -0.002693236741
72 -0.005387744233 -0.001414821180 -0.001414821180
73 -0.050215474022 0.000000000000 0.050215474022
74 -0.050215474022 0.050215474022 0.000000000000
75 -0.009989218825 0.000000000000 0.000000000000
76 0.018970804128 0.001812188348 0.000000000000
77 0.018980746219 0.000000000000 0.000000000000
78 0.001414821180 -0.001414821180 0.005387744233
79 -0.003982153357 0.000000000000 0.003982153357
80 -0.005387744233 -0.001414821180 0.001414821180
81 -0.050215474022 0.000000000000 -0.050215474022
82 0.001414821180 -0.001414821180 -0.005387744233
83 -0.003982153357 0.000000000000 -0.003982153357
84 0.018970804128 0.000000000000 0.001812188348
85 0.001414821180 0.005387744233 -0.001414821180
86 0.018980746219 0.000000000000 0.000000000000
87 -0.003982153357 0.003982153357 0.000000000000
88 -0.065554565694 0.000000000000 0.000000000000
89 -0.001812188348 -0.018970804128 0.000000000000
90 -0.001812188348 0.000000000000 -0.018970804128
91 -0.002693236741 0.002693236741 0.002693236741
92 0.018970804128 0.000000000000 -0.001812188348
93 0.001414821180 0.005387744233 0.001414821180
94 -0.001812188348 0.000000000000 0.018970804128
95 -0.002693236741 0.002693236741 -0.002693236741
96 -0.005387744233 0.001414821180 -0.001414821180
97 0.001414821180 -0.005387744233 -0.001414821180
98 -0.050215474022 -0.050215474022 0.000000000000
99 -0.003982153357 -0.003982153357 0.000000000000
100 0.018970804128 -0.001812188348 0.000000000000
101 -0.001812188348 0.018970804128 0.000000000000
102 0.001414821180 0.001414821180 0.005387744233
103 -0.002693236741 -0.002693236741 0.002693236741
104 -0.005387744233 0.001414821180 0.001414821180
105 0.001414821180 -0.005387744233 0.001414821180
106 0.001414821180 0.001414821180 -0.005387744233
107 -0.002693236741 -0.002693236741 -0.002693236741
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 -0.00218233263893 -0.00218233263893
2 -0.00218233263893 -0.00000000000000 -0.00218233263893
3 -0.00218233263893 -0.00218233263893 0.00000000000000
4 0.00000000000000 0.00082489118726 0.00000000000000
5 0.00082489118726 -0.00000000000000 0.00000000000000
6 0.00006148723076 0.00006148723076 -0.00023414794579
7 0.00000000000000 -0.00000000000000 -0.00043412511189
8 0.00000000000000 -0.00218233263893 0.00218233263893
9 -0.00218233263893 -0.00000000000000 0.00218233263893
10 0.00006148723076 0.00006148723076 0.00023414794579
11 0.00000000000000 -0.00000000000000 0.00043412511189
12 0.00000000000000 -0.00000000000000 0.00082489118726
13 0.00006148723076 -0.00023414794579 0.00006148723076
14 0.00082489118726 -0.00000000000000 0.00000000000000
15 0.00000000000000 -0.00043412511189 0.00000000000000
16 0.00000000000000 -0.00000000000000 0.00000000000000
17 -0.00007875655578 0.00082445911029 0.00000000000000
18 -0.00007875655578 -0.00000000000000 0.00082445911029
19 0.00000000000000 -0.00017306185819 -0.00017306185819
20 0.00000000000000 -0.00000000000000 -0.00082489118726
21 0.00006148723076 -0.00023414794579 -0.00006148723076
22 -0.00007875655578 -0.00000000000000 -0.00082445911029
23 0.00000000000000 -0.00017306185819 0.00017306185819
24 0.00000000000000 0.00218233263893 -0.00218233263893
25 0.00006148723076 0.00023414794579 0.00006148723076
26 -0.00218233263893 0.00218233263893 0.00000000000000
27 0.00000000000000 0.00043412511189 0.00000000000000
28 0.00000000000000 -0.00082489118726 0.00000000000000
29 -0.00007875655578 -0.00082445911029 0.00000000000000
30 0.00006148723076 -0.00006148723076 -0.00023414794579
31 0.00000000000000 0.00017306185819 -0.00017306185819
32 0.00000000000000 0.00218233263893 0.00218233263893
33 0.00006148723076 0.00023414794579 -0.00006148723076
34 0.00006148723076 -0.00006148723076 0.00023414794579
35 0.00000000000000 0.00017306185819 0.00017306185819
36 -0.00023414794579 0.00006148723076 0.00006148723076
37 0.00000000000000 -0.00000000000000 0.00082489118726
38 0.00000000000000 0.00082489118726 0.00000000000000
39 -0.00043412511189 -0.00000000000000 0.00000000000000
40 0.00082445911029 -0.00007875655578 0.00000000000000
41 0.00000000000000 -0.00000000000000 0.00000000000000
42 0.00000000000000 -0.00007875655578 0.00082445911029
43 -0.00017306185819 -0.00000000000000 -0.00017306185819
44 -0.00023414794579 0.00006148723076 -0.00006148723076
45 0.00000000000000 -0.00000000000000 -0.00082489118726
46 0.00000000000000 -0.00007875655578 -0.00082445911029
47 -0.00017306185819 -0.00000000000000 0.00017306185819
48 0.00082445911029 -0.00000000000000 -0.00007875655578
49 0.00000000000000 0.00082445911029 -0.00007875655578
50 0.00000000000000 -0.00000000000000 0.00000000000000
51 -0.00017306185819 -0.00017306185819 0.00000000000000
52 -0.00284895983025 -0.00000000000000 0.00000000000000
53 0.00000000000000 -0.00284895983025 0.00000000000000
54 0.00000000000000 -0.00000000000000 -0.00284895983025
55 -0.00011704635989 -0.00011704635989 -0.00011704635989
56 0.00082445911029 -0.00000000000000 0.00007875655578
57 0.00000000000000 0.00082445911029 0.00007875655578
58 0.00000000000000 -0.00000000000000 0.00284895983025
59 -0.00011704635989 -0.00011704635989 0.00011704635989
60 -0.00023414794579 -0.00006148723076 0.00006148723076
61 0.00000000000000 -0.00082445911029 -0.00007875655578
62 0.00000000000000 -0.00082489118726 0.00000000000000
63 -0.00017306185819 0.00017306185819 0.00000000000000
64 0.00082445911029 0.00007875655578 0.00000000000000
65 0.00000000000000 0.00284895983025 0.00000000000000
66 0.00000000000000 0.00007875655578 0.00082445911029
67 -0.00011704635989 0.00011704635989 -0.00011704635989
68 -0.00023414794579 -0.00006148723076 -0.00006148723076
69 0.00000000000000 -0.00082445911029 0.00007875655578
70 0.00000000000000 0.00007875655578 -0.00082445911029
71 -0.00011704635989 0.00011704635989 0.00011704635989
72 0.00023414794579 0.00006148723076 0.00006148723076
73 0.00218233263893 -0.00000000000000 -0.00218233263893
74 0.00218233263893 -0.00218233263893 0.00000000000000
75 0.00043412511189 -0.00000000000000 0.00000000000000
76 -0.00082445911029 -0.00007875655578 0.00000000000000
77 -0.00082489118726 -0.00000000000000 0.00000000000000
78 -0.00006148723076 0.00006148723076 -0.00023414794579
79 0.00017306185819 -0.00000000000000 -0.00017306185819
80 0.00023414794579 0.00006148723076 -0.00006148723076
81 0.00218233263893 -0.00000000000000 0.00218233263893
82 -0.00006148723076 0.00006148723076 0.00023414794579
83 0.00017306185819 -0.00000000000000 0.00017306185819
84 -0.00082445911029 -0.00000000000000 -0.00007875655578
85 -0.00006148723076 -0.00023414794579 0.00006148723076
86 -0.00082489118726 -0.00000000000000 0.00000000000000
87 0.00017306185819 -0.00017306185819 0.00000000000000
88 0.00284895983025 -0.00000000000000 0.00000000000000
89 0.00007875655578 0.00082445911029 0.00000000000000
90 0.00007875655578 -0.00000000000000 0.00082445911029
91 0.00011704635989 -0.00011704635989 -0.00011704635989
92 -0.00082445911029 -0.00000000000000 0.00007875655578
93 -0.00006148723076 -0.00023414794579 -0.00006148723076
94 0.00007875655578 -0.00000000000000 -0.00082445911029
95 0.00011704635989 -0.00011704635989 0.00011704635989
96 0.00023414794579 -0.00006148723076 0.00006148723076
97 -0.00006148723076 0.00023414794579 0.00006148723076
98 0.00218233263893 0.00218233263893 0.00000000000000
99 0.00017306185819 0.00017306185819 0.00000000000000
100 -0.00082445911029 0.00007875655578 0.00000000000000
101 0.00007875655578 -0.00082445911029 0.00000000000000
102 -0.00006148723076 -0.00006148723076 -0.00023414794579
103 0.00011704635989 0.00011704635989 -0.00011704635989
104 0.00023414794579 -0.00006148723076 -0.00006148723076
105 -0.00006148723076 0.00023414794579 -0.00006148723076
106 -0.00006148723076 -0.00006148723076 0.00023414794579
107 0.00011704635989 0.00011704635989 0.00011704635989
frms,max,avg= 7.7198760E-04 2.8489598E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.11222004686551 -0.11222004686551
2 -0.11222004686551 -0.00000000000000 -0.11222004686551
3 -0.11222004686551 -0.11222004686551 0.00000000000000
4 0.00000000000000 0.04241760675805 0.00000000000000
5 0.04241760675805 -0.00000000000000 0.00000000000000
6 0.00316180026548 0.00316180026548 -0.01204037046459
7 0.00000000000000 -0.00000000000000 -0.02232360893689
8 0.00000000000000 -0.11222004686551 0.11222004686551
9 -0.11222004686551 -0.00000000000000 0.11222004686551
10 0.00316180026548 0.00316180026548 0.01204037046459
11 0.00000000000000 -0.00000000000000 0.02232360893689
12 0.00000000000000 -0.00000000000000 0.04241760675805
13 0.00316180026548 -0.01204037046459 0.00316180026548
14 0.04241760675805 -0.00000000000000 0.00000000000000
15 0.00000000000000 -0.02232360893689 0.00000000000000
16 0.00000000000000 -0.00000000000000 0.00000000000000
17 -0.00404982458804 0.04239538846870 0.00000000000000
18 -0.00404982458804 -0.00000000000000 0.04239538846870
19 0.00000000000000 -0.00889919780813 -0.00889919780813
20 0.00000000000000 -0.00000000000000 -0.04241760675805
21 0.00316180026548 -0.01204037046459 -0.00316180026548
22 -0.00404982458804 -0.00000000000000 -0.04239538846870
23 0.00000000000000 -0.00889919780813 0.00889919780813
24 0.00000000000000 0.11222004686551 -0.11222004686551
25 0.00316180026548 0.01204037046459 0.00316180026548
26 -0.11222004686551 0.11222004686551 0.00000000000000
27 0.00000000000000 0.02232360893689 0.00000000000000
28 0.00000000000000 -0.04241760675805 0.00000000000000
29 -0.00404982458804 -0.04239538846870 0.00000000000000
30 0.00316180026548 -0.00316180026548 -0.01204037046459
31 0.00000000000000 0.00889919780813 -0.00889919780813
32 0.00000000000000 0.11222004686551 0.11222004686551
33 0.00316180026548 0.01204037046459 -0.00316180026548
34 0.00316180026548 -0.00316180026548 0.01204037046459
35 0.00000000000000 0.00889919780813 0.00889919780813
36 -0.01204037046459 0.00316180026548 0.00316180026548
37 0.00000000000000 -0.00000000000000 0.04241760675805
38 0.00000000000000 0.04241760675805 0.00000000000000
39 -0.02232360893689 -0.00000000000000 0.00000000000000
40 0.04239538846870 -0.00404982458804 0.00000000000000
41 0.00000000000000 -0.00000000000000 0.00000000000000
42 0.00000000000000 -0.00404982458804 0.04239538846870
43 -0.00889919780813 -0.00000000000000 -0.00889919780813
44 -0.01204037046459 0.00316180026548 -0.00316180026548
45 0.00000000000000 -0.00000000000000 -0.04241760675805
46 0.00000000000000 -0.00404982458804 -0.04239538846870
47 -0.00889919780813 -0.00000000000000 0.00889919780813
48 0.04239538846870 -0.00000000000000 -0.00404982458804
49 0.00000000000000 0.04239538846870 -0.00404982458804
50 0.00000000000000 -0.00000000000000 0.00000000000000
51 -0.00889919780813 -0.00889919780813 0.00000000000000
52 -0.14649939242324 -0.00000000000000 0.00000000000000
53 0.00000000000000 -0.14649939242324 0.00000000000000
54 0.00000000000000 -0.00000000000000 -0.14649939242324
55 -0.00601876531478 -0.00601876531478 -0.00601876531478
56 0.04239538846870 -0.00000000000000 0.00404982458804
57 0.00000000000000 0.04239538846870 0.00404982458804
58 0.00000000000000 -0.00000000000000 0.14649939242324
59 -0.00601876531478 -0.00601876531478 0.00601876531478
60 -0.01204037046459 -0.00316180026548 0.00316180026548
61 0.00000000000000 -0.04239538846870 -0.00404982458804
62 0.00000000000000 -0.04241760675805 0.00000000000000
63 -0.00889919780813 0.00889919780813 0.00000000000000
64 0.04239538846870 0.00404982458804 0.00000000000000
65 0.00000000000000 0.14649939242324 0.00000000000000
66 0.00000000000000 0.00404982458804 0.04239538846870
67 -0.00601876531478 0.00601876531478 -0.00601876531478
68 -0.01204037046459 -0.00316180026548 -0.00316180026548
69 0.00000000000000 -0.04239538846870 0.00404982458804
70 0.00000000000000 0.00404982458804 -0.04239538846870
71 -0.00601876531478 0.00601876531478 0.00601876531478
72 0.01204037046459 0.00316180026548 0.00316180026548
73 0.11222004686551 -0.00000000000000 -0.11222004686551
74 0.11222004686551 -0.11222004686551 0.00000000000000
75 0.02232360893689 -0.00000000000000 0.00000000000000
76 -0.04239538846870 -0.00404982458804 0.00000000000000
77 -0.04241760675805 -0.00000000000000 0.00000000000000
78 -0.00316180026548 0.00316180026548 -0.01204037046459
79 0.00889919780813 -0.00000000000000 -0.00889919780813
80 0.01204037046459 0.00316180026548 -0.00316180026548
81 0.11222004686551 -0.00000000000000 0.11222004686551
82 -0.00316180026548 0.00316180026548 0.01204037046459
83 0.00889919780813 -0.00000000000000 0.00889919780813
84 -0.04239538846870 -0.00000000000000 -0.00404982458804
85 -0.00316180026548 -0.01204037046459 0.00316180026548
86 -0.04241760675805 -0.00000000000000 0.00000000000000
87 0.00889919780813 -0.00889919780813 0.00000000000000
88 0.14649939242324 -0.00000000000000 0.00000000000000
89 0.00404982458804 0.04239538846870 0.00000000000000
90 0.00404982458804 -0.00000000000000 0.04239538846870
91 0.00601876531478 -0.00601876531478 -0.00601876531478
92 -0.04239538846870 -0.00000000000000 0.00404982458804
93 -0.00316180026548 -0.01204037046459 -0.00316180026548
94 0.00404982458804 -0.00000000000000 -0.04239538846870
95 0.00601876531478 -0.00601876531478 0.00601876531478
96 0.01204037046459 -0.00316180026548 0.00316180026548
97 -0.00316180026548 0.01204037046459 0.00316180026548
98 0.11222004686551 0.11222004686551 0.00000000000000
99 0.00889919780813 0.00889919780813 0.00000000000000
100 -0.04239538846870 0.00404982458804 0.00000000000000
101 0.00404982458804 -0.04239538846870 0.00000000000000
102 -0.00316180026548 -0.00316180026548 -0.01204037046459
103 0.00601876531478 0.00601876531478 -0.00601876531478
104 0.01204037046459 -0.00316180026548 -0.00316180026548
105 -0.00316180026548 0.01204037046459 -0.00316180026548
106 -0.00316180026548 -0.00316180026548 0.01204037046459
107 0.00601876531478 0.00601876531478 0.00601876531478
frms,max,avg= 3.9697195E-02 1.4649939E-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) = 0.26909 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 -0.02600 -0.02600 -0.02600 -0.02597
-0.02597 -0.02597 -0.02317 -0.01973 -0.01945 -0.01945 -0.01945 -0.01775
-0.01775 -0.01775 -0.01161 -0.00355 -0.00305 -0.00305 0.00332 0.00332
0.00332 0.00388 0.00488 0.00488 0.00731 0.00731 0.00731 0.00810
0.00810 0.00810 0.00831 0.00892 0.00892 0.00892 0.00917 0.00917
0.00926 0.00926 0.00926 0.00952 0.00952 0.00952 0.00970 0.00970
0.00970 0.00984 0.00984 0.01343 0.01343 0.01343 0.01840 0.02235
0.02235 0.02235 0.02264 0.02264 0.02277 0.02305 0.02305 0.02305
0.02356 0.02396 0.02407 0.02407 0.02473 0.02473 0.02473 0.02476
0.02476 0.02886 0.02886 0.02886 0.02888 0.02888 0.02888 0.02923
0.03025 0.03025 0.03025 0.03027 0.03027 0.03326 0.03326 0.03326
0.03337 0.03337 0.03337 0.03363 0.03363 0.03363 0.03389 0.03389
0.03389 0.03447 0.03447 0.03447 0.03490 0.03490 0.03504 0.03504
0.03504 0.03507 0.03516 0.03516 0.03516 0.03567 0.03567 0.03567
0.03614 0.03614 0.03614 0.03664 0.03664 0.03664 0.04122 0.04122
0.04311 0.04311 0.04349 0.04349 0.04349 0.04399 0.04399 0.04399
0.04400 0.04425 0.04430 0.04430 0.04430 0.04450 0.04450 0.04450
0.04463 0.04463 0.04513 0.04513 0.04513 0.04984 0.04984 0.04984
0.05287 0.05778 0.05778 0.05778 0.05829 0.05829 0.05829 0.05902
0.05915 0.05952 0.05952 0.05952 0.05990 0.05990 0.06053 0.06099
0.06099 0.06118 0.06118 0.06118 0.06161 0.06161 0.06188 0.06188
0.06188 0.06211 0.06211 0.06211 0.06430 0.06430 0.06430 0.06623
0.06686 0.06686 0.06686 0.06730 0.06730 0.06740 0.06740 0.06740
0.06742 0.06742 0.06742 0.06743 0.06767 0.06767 0.06767 0.06866
0.06866 0.06866 0.06902 0.06902 0.06902 0.06988 0.06988 0.07081
0.07081 0.07081 0.07095 0.07095 0.07095 0.07141 0.07141 0.07178
0.07186 0.07186 0.07186 0.07219 0.07219 0.07219 0.07281 0.07281
0.07281 0.07623 0.07623 0.07623 0.07778 0.07778 0.07869 0.08355
0.08355 0.08355 0.08777 0.08777 0.08802 0.08802 0.08802 0.08820
0.08820 0.08820 0.08840 0.08840 0.08840 0.08928 0.08928 0.08928
0.08931 0.09000 0.09000 0.09000 0.09018 0.09018 0.09079 0.09079
0.09079 0.09103 0.09103 0.09141 0.09141 0.09141 0.09146 0.09237
0.09237 0.09237 0.09347 0.09347 0.09347 0.09675 0.09675 0.09675
0.09766 0.09766 0.10155 0.10155 0.10177 0.10177 0.10177 0.10202
0.10202 0.10202 0.10232 0.10232 0.10232 0.10283 0.10283 0.10283
0.10287 0.10303 0.10303 0.10303 0.10359 0.10359 0.10359 0.10401
0.10401 0.10401 0.10453 0.10453 0.10453 0.10477 0.10499 0.10499
0.10499 0.10537 0.10537 0.10537 0.10642 0.10642 0.10642 0.10662
0.10662 0.10662 0.10700 0.10713 0.10713 0.10735 0.10735 0.10735
0.10789 0.10789 0.10795 0.10795 0.10795 0.10796 0.10820 0.10820
0.10820 0.10858 0.10858 0.10858 0.10954 0.10954 0.10954 0.10994
0.10994 0.10994 0.10996 0.10996 0.10996 0.11003 0.11003 0.11030
0.11030 0.11030 0.11046 0.11048 0.11048 0.11048 0.11105 0.11105
0.11158 0.11158 0.11158 0.11195 0.11295 0.11295 0.11295 0.11488
0.11550 0.11550 0.11550 0.11689 0.11689 0.11689 0.11748 0.11748
0.11800 0.11845 0.11845 0.11845 0.11907 0.11907 0.11907 0.11951
0.11952 0.11952 0.11952 0.12859 0.12859 0.13502 0.13502 0.13502
0.13526 0.13558 0.13558 0.13558 0.13701 0.13701 0.13701 0.13859
0.13859 0.14211 0.14211 0.14330 0.14330 0.14330 0.14572 0.14572
0.14582 0.14582 0.14582 0.14594 0.14594 0.14594 0.14625 0.14634
0.14634 0.14634 0.14645 0.14645 0.14678 0.14678 0.14678 0.14694
0.14694 0.14694 0.14722 0.14756 0.14756 0.14756 0.14861 0.14871
0.14871 0.14901 0.14901 0.14901 0.15090 0.15090 0.15090 0.15090
0.15090 0.15144 0.15144 0.15144 0.15178 0.15231 0.15231 0.15250
0.15250 0.15250 0.15318 0.15559 0.15934 0.15940 0.15940 0.15940
0.15941 0.15941 0.15941 0.15962 0.15962 0.15962 0.15977 0.15977
0.15985 0.15985 0.15985 0.15995 0.15995 0.15995 0.16046 0.16046
0.16046 0.16119 0.16119 0.16119 0.16146 0.16146 0.16176 0.16176
0.16176 0.16240 0.16240 0.16240 0.16284 0.16419 0.16419 0.16464
0.16464 0.16489 0.16489 0.16489 0.16508 0.16508 0.16508 0.16630
0.16630 0.16630 0.16635 0.16635 0.16635 0.16833 0.16833 0.16833
0.17104 0.17104 0.17120 0.17120 0.17120 0.17130 0.17130 0.17141
0.17141 0.17141 0.17325 0.17434 0.17434 0.17434 0.17539 0.17609
0.17609 0.17609 0.17659 0.17659 0.17771 0.17771 0.17771 0.17830
0.17930 0.17930 0.17930 0.18656 0.18656 0.18692 0.18692 0.18692
0.18850 0.18956 0.18956 0.19099 0.19099 0.19099 0.19106 0.19106
0.19153 0.19153 0.19153 0.19161 0.19161 0.19161 0.19167 0.19167
0.19167 0.19183 0.19203 0.19238 0.19238 0.19238 0.20055 0.20055
0.20055 0.20347 0.20347 0.20347 0.20377 0.20377 0.20377 0.20378
0.20385 0.20385 0.20460 0.20460 0.20460 0.20489 0.20489 0.20506
0.25964 0.25964 0.25964 0.26162 0.26162 0.26483 0.26492 0.26492
0.26492 0.26504 0.26504 0.26507 0.26507 0.26507 0.26539 0.26539
0.26539 0.26574 0.26574 0.26574 0.26672 0.26672 0.26672 0.27209
0.28843 0.28843 0.28843 0.29006 0.29006 0.29186 0.29186 0.29186
0.29195 0.29204 0.29204 0.29204 0.29206 0.29206 0.29217 0.29217
0.29217 0.29349 0.29349 0.29349 0.29454 0.29454 0.29454 0.29862
0.30310 0.30310 0.30310 0.35593 0.35593 0.35593 0.35868 0.35868
0.35986 0.35986 0.35986 0.36049 0.36049 0.36049 0.37066 0.42410
0.42457 0.42555 0.42673 0.42772 0.42800 0.42811 0.42839 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 1.95335 1.95335 1.78785 1.77904 1.77904
1.77904 1.76674 1.76674 1.76346 1.76346 1.76346 1.72826 1.72826
1.72826 1.68478 1.68478 1.68478 1.53076 1.53076 1.53076 0.36520
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 = 9.34729686010332E+02
Hartree energy = 3.97117942434899E+02
XC energy = -6.00099323359245E+02
Ewald energy = -3.84643798526633E+03
PspCore energy = 4.02721992739892E+02
Loc. psp. energy= -1.38268871891132E+03
Spherical terms = 4.43028485854077E+02
>>>>> Internal E= -3.65162792049769E+03
-kT*entropy = -3.27115295990027E-02
>>>>>>>>> Etotal= -3.65166063202729E+03
"Double-counting" decomposition of free energy:
Band energy = 1.19667772278845E+02
Ewald energy = -3.84643798526633E+03
PspCore energy = 4.02721992739892E+02
Dble-C XC-energy= -2.60585713146247E+02
Spherical terms = -6.69453816898073E+01
>>>>> Internal E= -3.65157931508364E+03
-kT*entropy = -3.27115295990027E-02
>>>> Etotal (DC)= -3.65161202661324E+03
>Total energy in eV = -9.93667391845447E+04
>Total DC energy in eV = -9.93654165639655E+04
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.25431943E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.25431943E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.25431943E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.5459E+01 GPa]
- sigma(1 1)= -1.54587389E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.54587389E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.54587389E+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 -3.6516120266E+03
fcart 3.5084579647E-20 -2.1823326389E-03 -2.1823326389E-03
-2.1823326389E-03 -2.9131600429E-21 -2.1823326389E-03
-2.1823326389E-03 -2.1823326389E-03 5.3196835566E-21
3.5084579647E-20 8.2489118726E-04 5.3196835566E-21
8.2489118726E-04 -2.9131600429E-21 5.3196835566E-21
6.1487230757E-05 6.1487230757E-05 -2.3414794579E-04
3.5084579647E-20 -2.9131600429E-21 -4.3412511189E-04
3.5084579647E-20 -2.1823326389E-03 2.1823326389E-03
-2.1823326389E-03 -2.9131600429E-21 2.1823326389E-03
6.1487230757E-05 6.1487230757E-05 2.3414794579E-04
3.5084579647E-20 -2.9131600429E-21 4.3412511189E-04
3.5084579647E-20 -2.9131600429E-21 8.2489118726E-04
6.1487230757E-05 -2.3414794579E-04 6.1487230757E-05
8.2489118726E-04 -2.9131600429E-21 5.3196835566E-21
3.5084579647E-20 -4.3412511189E-04 5.3196835566E-21
3.5084579647E-20 -2.9131600429E-21 5.3196835566E-21
-7.8756555778E-05 8.2445911029E-04 5.3196835566E-21
-7.8756555778E-05 -2.9131600429E-21 8.2445911029E-04
3.5084579647E-20 -1.7306185819E-04 -1.7306185819E-04
3.5084579647E-20 -2.9131600428E-21 -8.2489118726E-04
6.1487230757E-05 -2.3414794579E-04 -6.1487230757E-05
-7.8756555778E-05 -2.9131600429E-21 -8.2445911029E-04
3.5084579647E-20 -1.7306185819E-04 1.7306185819E-04
3.5084579647E-20 2.1823326389E-03 -2.1823326389E-03
6.1487230757E-05 2.3414794579E-04 6.1487230757E-05
-2.1823326389E-03 2.1823326389E-03 5.3196835566E-21
3.5084579647E-20 4.3412511189E-04 5.3196835566E-21
3.5084579647E-20 -8.2489118726E-04 5.3196835566E-21
-7.8756555778E-05 -8.2445911029E-04 5.3196835565E-21
6.1487230757E-05 -6.1487230757E-05 -2.3414794579E-04
3.5084579647E-20 1.7306185819E-04 -1.7306185819E-04
3.5084579647E-20 2.1823326389E-03 2.1823326389E-03
6.1487230757E-05 2.3414794579E-04 -6.1487230757E-05
6.1487230757E-05 -6.1487230757E-05 2.3414794579E-04
3.5084579647E-20 1.7306185819E-04 1.7306185819E-04
-2.3414794579E-04 6.1487230757E-05 6.1487230757E-05
3.5084579647E-20 -2.9131600429E-21 8.2489118726E-04
3.5084579647E-20 8.2489118726E-04 5.3196835566E-21
-4.3412511189E-04 -2.9131600429E-21 5.3196835566E-21
8.2445911029E-04 -7.8756555778E-05 5.3196835565E-21
3.5084579647E-20 -2.9131600429E-21 5.3196835566E-21
3.5084579647E-20 -7.8756555778E-05 8.2445911029E-04
-1.7306185819E-04 -2.9131600429E-21 -1.7306185819E-04
-2.3414794579E-04 6.1487230757E-05 -6.1487230757E-05
3.5084579647E-20 -2.9131600429E-21 -8.2489118726E-04
3.5084579647E-20 -7.8756555778E-05 -8.2445911029E-04
-1.7306185819E-04 -2.9131600429E-21 1.7306185819E-04
8.2445911029E-04 -2.9131600429E-21 -7.8756555778E-05
3.5084579647E-20 8.2445911029E-04 -7.8756555778E-05
3.5084579647E-20 -2.9131600429E-21 5.3196835566E-21
-1.7306185819E-04 -1.7306185819E-04 5.3196835565E-21
-2.8489598303E-03 -2.9131600428E-21 5.3196835566E-21
3.5084579647E-20 -2.8489598303E-03 5.3196835566E-21
3.5084579647E-20 -2.9131600428E-21 -2.8489598303E-03
-1.1704635989E-04 -1.1704635989E-04 -1.1704635989E-04
8.2445911029E-04 -2.9131600429E-21 7.8756555778E-05
3.5084579647E-20 8.2445911029E-04 7.8756555778E-05
3.5084579647E-20 -2.9131600429E-21 2.8489598303E-03
-1.1704635989E-04 -1.1704635989E-04 1.1704635989E-04
-2.3414794579E-04 -6.1487230757E-05 6.1487230757E-05
3.5084579647E-20 -8.2445911029E-04 -7.8756555778E-05
3.5084579647E-20 -8.2489118726E-04 5.3196835566E-21
-1.7306185819E-04 1.7306185819E-04 5.3196835566E-21
8.2445911029E-04 7.8756555778E-05 5.3196835566E-21
3.5084579647E-20 2.8489598303E-03 5.3196835565E-21
3.5084579647E-20 7.8756555778E-05 8.2445911029E-04
-1.1704635989E-04 1.1704635989E-04 -1.1704635989E-04
-2.3414794579E-04 -6.1487230757E-05 -6.1487230757E-05
3.5084579647E-20 -8.2445911029E-04 7.8756555778E-05
3.5084579647E-20 7.8756555778E-05 -8.2445911029E-04
-1.1704635989E-04 1.1704635989E-04 1.1704635989E-04
2.3414794579E-04 6.1487230757E-05 6.1487230757E-05
2.1823326389E-03 -2.9131600429E-21 -2.1823326389E-03
2.1823326389E-03 -2.1823326389E-03 5.3196835566E-21
4.3412511189E-04 -2.9131600429E-21 5.3196835566E-21
-8.2445911029E-04 -7.8756555778E-05 5.3196835565E-21
-8.2489118726E-04 -2.9131600429E-21 5.3196835566E-21
-6.1487230757E-05 6.1487230757E-05 -2.3414794579E-04
1.7306185819E-04 -2.9131600429E-21 -1.7306185819E-04
2.3414794579E-04 6.1487230757E-05 -6.1487230757E-05
2.1823326389E-03 -2.9131600430E-21 2.1823326389E-03
-6.1487230757E-05 6.1487230757E-05 2.3414794579E-04
1.7306185819E-04 -2.9131600429E-21 1.7306185819E-04
-8.2445911029E-04 -2.9131600429E-21 -7.8756555778E-05
-6.1487230757E-05 -2.3414794579E-04 6.1487230757E-05
-8.2489118726E-04 -2.9131600429E-21 5.3196835566E-21
1.7306185819E-04 -1.7306185819E-04 5.3196835566E-21
2.8489598303E-03 -2.9131600429E-21 5.3196835566E-21
7.8756555778E-05 8.2445911029E-04 5.3196835566E-21
7.8756555778E-05 -2.9131600429E-21 8.2445911029E-04
1.1704635989E-04 -1.1704635989E-04 -1.1704635989E-04
-8.2445911029E-04 -2.9131600429E-21 7.8756555778E-05
-6.1487230757E-05 -2.3414794579E-04 -6.1487230757E-05
7.8756555778E-05 -2.9131600429E-21 -8.2445911029E-04
1.1704635989E-04 -1.1704635989E-04 1.1704635989E-04
2.3414794579E-04 -6.1487230757E-05 6.1487230757E-05
-6.1487230757E-05 2.3414794579E-04 6.1487230757E-05
2.1823326389E-03 2.1823326389E-03 5.3196835566E-21
1.7306185819E-04 1.7306185819E-04 5.3196835566E-21
-8.2445911029E-04 7.8756555778E-05 5.3196835566E-21
7.8756555778E-05 -8.2445911029E-04 5.3196835566E-21
-6.1487230757E-05 -6.1487230757E-05 -2.3414794579E-04
1.1704635989E-04 1.1704635989E-04 -1.1704635989E-04
2.3414794579E-04 -6.1487230757E-05 -6.1487230757E-05
-6.1487230757E-05 2.3414794579E-04 -6.1487230757E-05
-6.1487230757E-05 -6.1487230757E-05 2.3414794579E-04
1.1704635989E-04 1.1704635989E-04 1.1704635989E-04
- fftalg 401
densfor_pred 6
istwfk 1
ixc 11
kptopt 0
P mkmem 1
natom 107
nband 640
ngfft 60 60 60
ngfftdg 72 72 72
nkpt 1
- npband 8
- npfft 4
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
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1.779037 1.766738 1.766738 1.763456 1.763456 1.763456
1.728265 1.728265 1.728265 1.684776 1.684776 1.684776
1.530757 1.530757 1.530757 0.365197 0.000126 0.000126
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occopt 3
paral_kgb 1
pawecutdg 1.00000000E+01 Hartree
pawmixdg 1
prtden 0
prteig 0
prtwf 0
spgroup 221
strten -5.2543194344E-04 -5.2543194344E-04 -5.2543194344E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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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
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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= 245.0 wall= 245.8
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7847.9 wall= 7862.5
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