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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 15h54 )
- 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 = 103 nfft = 32768 nkpt = 1
Pmy_natom= 7
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 72 nfftf = 46656
================================================================================
P This job should need less than 47.378 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 8.049 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 16
- npfft 8
nstep 20
nsym 48
ntypat 1
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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
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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
-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
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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
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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
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2.0209010573E+00 8.1321614456E+00 1.0155466512E+01
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4.0442061240E+00 2.0209010573E+00 2.0209010573E+00
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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
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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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6.0881837848E+00 1.0149048251E+01 8.1226529438E+00
4.0550820334E+00 8.1212855363E+00 8.1212855363E+00
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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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3.8189495400E+00 1.5367558001E+01 3.8189495400E+00
3.7566346852E+00 1.9253365315E+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 1.9191050460E+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 = 128
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 103.000 103.000
================================================================================
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -3610.1721851868 -3.610E+03 8.022E-02 1.953E+02
ETOT 2 -3652.5268962691 -4.235E+01 1.412E-02 5.473E+01
ETOT 3 -3651.5290772833 9.978E-01 4.844E-03 9.233E+00
ETOT 4 -3651.7630809996 -2.340E-01 1.677E-03 4.729E+00
ETOT 5 -3651.6722185236 9.086E-02 6.716E-05 1.580E+00
ETOT 6 -3651.6567339925 1.548E-02 1.647E-05 1.106E+00
ETOT 7 -3651.6106104150 4.612E-02 1.622E-05 6.489E-02
ETOT 8 -3651.6119338938 -1.323E-03 1.682E-05 1.276E-02
ETOT 9 -3651.6120814623 -1.476E-04 1.189E-05 3.304E-03
ETOT 10 -3651.6120105541 7.091E-05 1.359E-05 7.779E-04
ETOT 11 -3651.6120213308 -1.078E-05 1.119E-05 4.977E-04
ETOT 12 -3651.6120243063 -2.976E-06 1.095E-05 7.820E-05
ETOT 13 -3651.6120241206 1.857E-07 9.112E-06 1.058E-05
At SCF step 13, etot is converged :
for the second time, diff in etot= 1.857E-07 < toldfe= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.25000115E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.25000115E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.25000115E-04 sigma(2 1)= 0.00000000E+00
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 9.51003336
2 2.50000 9.51003336
3 2.50000 9.51003336
4 2.50000 9.52118197
5 2.50000 9.52118197
6 2.50000 9.51875220
7 2.50000 9.50783666
8 2.50000 9.51003336
9 2.50000 9.51003336
10 2.50000 9.51875220
11 2.50000 9.50783666
12 2.50000 9.52118197
13 2.50000 9.51875220
14 2.50000 9.52118197
15 2.50000 9.50783666
16 2.50000 9.53673126
17 2.50000 9.50109151
18 2.50000 9.50109151
19 2.50000 9.51581053
20 2.50000 9.52118197
21 2.50000 9.51875220
22 2.50000 9.50109151
23 2.50000 9.51581053
24 2.50000 9.51003336
25 2.50000 9.51875220
26 2.50000 9.51003336
27 2.50000 9.50783666
28 2.50000 9.52118197
29 2.50000 9.50109151
30 2.50000 9.51875220
31 2.50000 9.51581053
32 2.50000 9.51003336
33 2.50000 9.51875220
34 2.50000 9.51875220
35 2.50000 9.51581053
36 2.50000 9.51875220
37 2.50000 9.52118197
38 2.50000 9.52118197
39 2.50000 9.50783666
40 2.50000 9.50109151
41 2.50000 9.53673126
42 2.50000 9.50109151
43 2.50000 9.51581053
44 2.50000 9.51875220
45 2.50000 9.52118197
46 2.50000 9.50109151
47 2.50000 9.51581053
48 2.50000 9.50109151
49 2.50000 9.50109151
50 2.50000 9.53673126
51 2.50000 9.51581053
52 2.50000 9.53355833
53 2.50000 9.53355833
54 2.50000 9.53355833
55 2.50000 9.49581210
56 2.50000 9.50109151
57 2.50000 9.50109151
58 2.50000 9.53355833
59 2.50000 9.49581210
60 2.50000 9.51875220
61 2.50000 9.50109151
62 2.50000 9.52118197
63 2.50000 9.51581053
64 2.50000 9.50109151
65 2.50000 9.53355833
66 2.50000 9.50109151
67 2.50000 9.49581210
68 2.50000 9.51875220
69 2.50000 9.50109151
70 2.50000 9.50109151
71 2.50000 9.49581210
72 2.50000 9.51875220
73 2.50000 9.51003336
74 2.50000 9.51003336
75 2.50000 9.50783666
76 2.50000 9.50109151
77 2.50000 9.52118197
78 2.50000 9.51875220
79 2.50000 9.51581053
80 2.50000 9.51875220
81 2.50000 9.51003336
82 2.50000 9.51875220
83 2.50000 9.51581053
84 2.50000 9.50109151
85 2.50000 9.51875220
86 2.50000 9.52118197
87 2.50000 9.51581053
88 2.50000 9.53355833
89 2.50000 9.50109151
90 2.50000 9.50109151
91 2.50000 9.49581210
92 2.50000 9.50109151
93 2.50000 9.51875220
94 2.50000 9.50109151
95 2.50000 9.49581210
96 2.50000 9.51875220
97 2.50000 9.51875220
98 2.50000 9.51003336
99 2.50000 9.51581053
100 2.50000 9.50109151
101 2.50000 9.50109151
102 2.50000 9.51875220
103 2.50000 9.49581210
104 2.50000 9.51875220
105 2.50000 9.51875220
106 2.50000 9.51875220
107 2.50000 9.49581210
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 422.125770474082117
Compensation charge over fine fft grid = 422.162636779145430
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.47705 -2.05410 0.00006 0.00006 0.00000 -0.00082 -0.00082 0.00000 0.00000 -0.00026 -0.00009 0.00000 ...
-2.05410 10.17355 -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 11.70349 -0.00633 0.00000 0.00000 -0.00047 0.00013 0.00000 ...
-0.00082 0.00335 0.00041 -0.65574 0.00000 -0.00633 11.70349 0.00000 0.00000 -0.00047 -0.00041 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.65619 0.00000 0.00000 11.71052 -0.00031 0.00000 0.00000 -0.00031 ...
0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00031 -0.30671 0.00000 0.00000 0.00013 ...
-0.00026 0.00073 0.00006 0.00006 0.00000 -0.00047 -0.00047 0.00000 0.00000 -0.30597 0.00021 0.00000 ...
-0.00009 0.00025 -0.00002 0.00005 0.00000 0.00013 -0.00041 0.00000 0.00000 0.00021 -0.30590 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00031 0.00013 0.00000 0.00000 -0.30671 ...
... only 12 components have been written...
Atom #107
0.47794 -2.05782 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00000 0.00005 ...
-2.05782 10.18856 -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 11.71611 0.00058 0.00058 0.00008 0.00008 -0.00005 -0.00001 ...
-0.00002 0.00015 -0.00003 -0.65641 -0.00003 0.00058 11.71611 0.00058 -0.00001 0.00008 0.00011 0.00008 ...
-0.00002 0.00015 -0.00003 -0.00003 -0.65641 0.00058 0.00058 11.71611 0.00008 -0.00001 -0.00005 0.00008 ...
0.00005 -0.00012 -0.00001 0.00000 -0.00001 0.00008 -0.00001 0.00008 -0.30873 -0.00016 0.00010 -0.00016 ...
0.00005 -0.00012 -0.00001 -0.00001 0.00000 0.00008 0.00008 -0.00001 -0.00016 -0.30873 -0.00005 -0.00016 ...
0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00011 -0.00005 0.00010 -0.00005 -0.30819 -0.00005 ...
0.00005 -0.00012 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00008 -0.00016 -0.00016 -0.00005 -0.30873 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.28202 0.01173 -0.00138 -0.00138 0.00000 0.00009 0.00009 0.00000 0.00000 0.03149 0.00967 0.00000 ...
0.01173 0.00026 0.00110 0.00110 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00048 -0.00017 0.00000 ...
-0.00138 0.00110 1.08504 -0.13150 0.00000 0.00419 -0.00052 0.00000 0.00000 -0.01795 -0.00605 0.00000 ...
-0.00138 0.00110 -0.13150 1.08504 0.00000 -0.00052 0.00419 0.00000 0.00000 -0.01795 0.00018 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.25277 0.00000 0.00000 0.00478 -0.00874 0.00000 0.00000 -0.00874 ...
0.00009 0.00001 0.00419 -0.00052 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00011 0.00016 0.00000 ...
0.00009 0.00001 -0.00052 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 -0.00874 0.00000 0.00000 -0.00028 1.92428 0.00000 0.00000 -0.00811 ...
0.03149 -0.00048 -0.01795 -0.01795 0.00000 -0.00011 -0.00011 0.00000 0.00000 1.95663 0.00553 0.00000 ...
0.00967 -0.00017 -0.00605 0.00018 0.00000 0.00016 -0.00018 0.00000 0.00000 0.00553 1.96663 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00874 0.00000 0.00000 -0.00028 -0.00811 0.00000 0.00000 1.92428 ...
... only 12 components have been written...
Atom #107
1.24794 0.01239 0.00278 0.00278 0.00278 0.00001 0.00001 0.00001 -0.00403 -0.00403 0.00000 -0.00403 ...
0.01239 0.00027 -0.00010 -0.00010 -0.00010 -0.00000 -0.00000 -0.00000 -0.00009 -0.00009 0.00000 -0.00009 ...
0.00278 -0.00010 1.17792 -0.00529 -0.00529 0.00455 -0.00001 -0.00001 -0.00409 -0.00409 0.00086 -0.00295 ...
0.00278 -0.00010 -0.00529 1.17792 -0.00529 -0.00001 0.00455 -0.00001 -0.00295 -0.00409 -0.00171 -0.00409 ...
0.00278 -0.00010 -0.00529 -0.00529 1.17792 -0.00001 -0.00001 0.00455 -0.00409 -0.00295 0.00086 -0.00409 ...
0.00001 -0.00000 0.00455 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 ...
0.00001 -0.00000 -0.00001 0.00455 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00001 ...
0.00001 -0.00000 -0.00001 -0.00001 0.00455 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 ...
-0.00403 -0.00009 -0.00409 -0.00295 -0.00409 0.00001 -0.00001 0.00001 1.93424 -0.00686 -0.00066 -0.00686 ...
-0.00403 -0.00009 -0.00409 -0.00409 -0.00295 0.00001 0.00001 -0.00001 -0.00686 1.93424 0.00033 -0.00686 ...
0.00000 0.00000 0.00086 -0.00171 0.00086 -0.00001 0.00002 -0.00001 -0.00066 0.00033 1.97485 0.00033 ...
-0.00403 -0.00009 -0.00295 -0.00409 -0.00409 -0.00001 0.00001 0.00001 -0.00686 -0.00686 0.00033 1.93424 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.7513E-08; max= 9.1122E-06
reduced coordinates (array xred) for 107 atoms
0.000000000000 0.163260959810 0.163260959810
0.163260959810 0.000000000000 0.163260959810
0.163260959810 0.163260959810 0.000000000000
0.000000000000 0.166415066890 0.500000000000
0.166415066890 0.000000000000 0.500000000000
0.165969123860 0.165969123860 0.332135680110
0.000000000000 0.000000000000 0.332513080460
0.000000000000 0.163260959810 0.836739040190
0.163260959810 0.000000000000 0.836739040190
0.165969123860 0.165969123860 0.667864319890
0.000000000000 0.000000000000 0.667486919540
0.000000000000 0.500000000000 0.166415066890
0.165969123860 0.332135680110 0.165969123860
0.166415066890 0.500000000000 0.000000000000
0.000000000000 0.332513080460 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.166496231940 0.332916578170 0.500000000000
0.166496231940 0.500000000000 0.332916578170
0.000000000000 0.333140408550 0.333140408550
0.000000000000 0.500000000000 0.833584933110
0.165969123860 0.332135680110 0.834030876140
0.166496231940 0.500000000000 0.667083421830
0.000000000000 0.333140408550 0.666859591450
0.000000000000 0.836739040190 0.163260959810
0.165969123860 0.667864319890 0.165969123860
0.163260959810 0.836739040190 0.000000000000
0.000000000000 0.667486919540 0.000000000000
0.000000000000 0.833584933110 0.500000000000
0.166496231940 0.667083421830 0.500000000000
0.165969123860 0.834030876140 0.332135680110
0.000000000000 0.666859591450 0.333140408550
0.000000000000 0.836739040190 0.836739040190
0.165969123860 0.667864319890 0.834030876140
0.165969123860 0.834030876140 0.667864319890
0.000000000000 0.666859591450 0.666859591450
0.332135680110 0.165969123860 0.165969123860
0.500000000000 0.000000000000 0.166415066890
0.500000000000 0.166415066890 0.000000000000
0.332513080460 0.000000000000 0.000000000000
0.332916578170 0.166496231940 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.166496231940 0.332916578170
0.333140408550 0.000000000000 0.333140408550
0.332135680110 0.165969123860 0.834030876140
0.500000000000 0.000000000000 0.833584933110
0.500000000000 0.166496231940 0.667083421830
0.333140408550 0.000000000000 0.666859591450
0.332916578170 0.500000000000 0.166496231940
0.500000000000 0.332916578170 0.166496231940
0.500000000000 0.500000000000 0.000000000000
0.333140408550 0.333140408550 0.000000000000
0.333161164200 0.500000000000 0.500000000000
0.500000000000 0.333161164200 0.500000000000
0.500000000000 0.500000000000 0.333161164200
0.333028878290 0.333028878290 0.333028878290
0.332916578170 0.500000000000 0.833503768060
0.500000000000 0.332916578170 0.833503768060
0.500000000000 0.500000000000 0.666838835800
0.333028878290 0.333028878290 0.666971121710
0.332135680110 0.834030876140 0.165969123860
0.500000000000 0.667083421830 0.166496231940
0.500000000000 0.833584933110 0.000000000000
0.333140408550 0.666859591450 0.000000000000
0.332916578170 0.833503768060 0.500000000000
0.500000000000 0.666838835800 0.500000000000
0.500000000000 0.833503768060 0.332916578170
0.333028878290 0.666971121710 0.333028878290
0.332135680110 0.834030876140 0.834030876140
0.500000000000 0.667083421830 0.833503768060
0.500000000000 0.833503768060 0.667083421830
0.333028878290 0.666971121710 0.666971121710
0.667864319890 0.165969123860 0.165969123860
0.836739040190 0.000000000000 0.163260959810
0.836739040190 0.163260959810 0.000000000000
0.667486919540 0.000000000000 0.000000000000
0.667083421830 0.166496231940 0.500000000000
0.833584933110 0.000000000000 0.500000000000
0.834030876140 0.165969123860 0.332135680110
0.666859591450 0.000000000000 0.333140408550
0.667864319890 0.165969123860 0.834030876140
0.836739040190 0.000000000000 0.836739040190
0.834030876140 0.165969123860 0.667864319890
0.666859591450 0.000000000000 0.666859591450
0.667083421830 0.500000000000 0.166496231940
0.834030876140 0.332135680110 0.165969123860
0.833584933110 0.500000000000 0.000000000000
0.666859591450 0.333140408550 0.000000000000
0.666838835800 0.500000000000 0.500000000000
0.833503768060 0.332916578170 0.500000000000
0.833503768060 0.500000000000 0.332916578170
0.666971121710 0.333028878290 0.333028878290
0.667083421830 0.500000000000 0.833503768060
0.834030876140 0.332135680110 0.834030876140
0.833503768060 0.500000000000 0.667083421830
0.666971121710 0.333028878290 0.666971121710
0.667864319890 0.834030876140 0.165969123860
0.834030876140 0.667864319890 0.165969123860
0.836739040190 0.836739040190 0.000000000000
0.666859591450 0.666859591450 0.000000000000
0.667083421830 0.833503768060 0.500000000000
0.833503768060 0.667083421830 0.500000000000
0.834030876140 0.834030876140 0.332135680110
0.666971121710 0.666971121710 0.333028878290
0.667864319890 0.834030876140 0.834030876140
0.834030876140 0.667864319890 0.834030876140
0.834030876140 0.834030876140 0.667864319890
0.666971121710 0.666971121710 0.666971121710
rms dE/dt= 1.7861E-02; max dE/dt= 6.7732E-02; dE/dt below (all hartree)
1 0.000000000000 0.049915014226 0.049915014226
2 0.049915014226 0.000000000000 0.049915014226
3 0.049915014226 0.049915014226 0.000000000000
4 -0.000000000000 -0.018996962790 0.000000000000
5 -0.018996962790 0.000000000000 0.000000000000
6 -0.001153304378 -0.001153304378 0.004622621075
7 0.000000000000 0.000000000000 0.008235638830
8 0.000000000000 0.049915014226 -0.049915014226
9 0.049915014226 -0.000000000000 -0.049915014226
10 -0.001153304378 -0.001153304378 -0.004622621075
11 0.000000000000 0.000000000000 -0.008235638830
12 0.000000000000 0.000000000000 -0.018996962790
13 -0.001153304378 0.004622621075 -0.001153304378
14 -0.018996962790 0.000000000000 0.000000000000
15 0.000000000000 0.008235638830 0.000000000000
16 0.000000000000 0.000000000000 0.000000000000
17 0.003328378129 -0.019465012818 0.000000000000
18 0.003328378129 0.000000000000 -0.019465012818
19 0.000000000000 0.003052709532 0.003052709532
20 0.000000000000 0.000000000000 0.018996962790
21 -0.001153304378 0.004622621075 0.001153304378
22 0.003328378129 0.000000000000 0.019465012818
23 0.000000000000 0.003052709532 -0.003052709532
24 -0.000000000000 -0.049915014226 0.049915014226
25 -0.001153304378 -0.004622621075 -0.001153304378
26 0.049915014226 -0.049915014226 0.000000000000
27 0.000000000000 -0.008235638830 0.000000000000
28 0.000000000000 0.018996962790 0.000000000000
29 0.003328378129 0.019465012818 0.000000000000
30 -0.001153304378 0.001153304378 0.004622621075
31 0.000000000000 -0.003052709532 0.003052709532
32 0.000000000000 -0.049915014226 -0.049915014226
33 -0.001153304378 -0.004622621075 0.001153304378
34 -0.001153304378 0.001153304378 -0.004622621075
35 0.000000000000 -0.003052709532 -0.003052709532
36 0.004622621075 -0.001153304378 -0.001153304378
37 0.000000000000 -0.000000000000 -0.018996962790
38 0.000000000000 -0.018996962790 0.000000000000
39 0.008235638830 0.000000000000 0.000000000000
40 -0.019465012818 0.003328378129 0.000000000000
41 0.000000000000 0.000000000000 0.000000000000
42 0.000000000000 0.003328378129 -0.019465012818
43 0.003052709532 0.000000000000 0.003052709532
44 0.004622621075 -0.001153304378 0.001153304378
45 0.000000000000 0.000000000000 0.018996962790
46 0.000000000000 0.003328378129 0.019465012818
47 0.003052709532 0.000000000000 -0.003052709532
48 -0.019465012818 0.000000000000 0.003328378129
49 0.000000000000 -0.019465012818 0.003328378129
50 0.000000000000 0.000000000000 0.000000000000
51 0.003052709532 0.003052709532 0.000000000000
52 0.067732113052 0.000000000000 -0.000000000000
53 -0.000000000000 0.067732113052 0.000000000000
54 0.000000000000 -0.000000000000 0.067732113052
55 0.002767749072 0.002767749072 0.002767749072
56 -0.019465012818 0.000000000000 -0.003328378129
57 -0.000000000000 -0.019465012818 -0.003328378129
58 0.000000000000 0.000000000000 -0.067732113052
59 0.002767749072 0.002767749072 -0.002767749072
60 0.004622621075 0.001153304378 -0.001153304378
61 0.000000000000 0.019465012818 0.003328378129
62 0.000000000000 0.018996962790 0.000000000000
63 0.003052709532 -0.003052709532 0.000000000000
64 -0.019465012818 -0.003328378129 0.000000000000
65 0.000000000000 -0.067732113052 0.000000000000
66 0.000000000000 -0.003328378129 -0.019465012818
67 0.002767749072 -0.002767749072 0.002767749072
68 0.004622621075 0.001153304378 0.001153304378
69 0.000000000000 0.019465012818 -0.003328378129
70 0.000000000000 -0.003328378129 0.019465012818
71 0.002767749072 -0.002767749072 -0.002767749072
72 -0.004622621075 -0.001153304378 -0.001153304378
73 -0.049915014226 0.000000000000 0.049915014226
74 -0.049915014226 0.049915014226 -0.000000000000
75 -0.008235638830 0.000000000000 0.000000000000
76 0.019465012818 0.003328378129 0.000000000000
77 0.018996962790 -0.000000000000 0.000000000000
78 0.001153304378 -0.001153304378 0.004622621075
79 -0.003052709532 0.000000000000 0.003052709532
80 -0.004622621075 -0.001153304378 0.001153304378
81 -0.049915014226 0.000000000000 -0.049915014226
82 0.001153304378 -0.001153304378 -0.004622621075
83 -0.003052709532 0.000000000000 -0.003052709532
84 0.019465012818 0.000000000000 0.003328378129
85 0.001153304378 0.004622621075 -0.001153304378
86 0.018996962790 0.000000000000 0.000000000000
87 -0.003052709532 0.003052709532 0.000000000000
88 -0.067732113052 0.000000000000 0.000000000000
89 -0.003328378129 -0.019465012818 0.000000000000
90 -0.003328378129 0.000000000000 -0.019465012818
91 -0.002767749072 0.002767749072 0.002767749072
92 0.019465012818 0.000000000000 -0.003328378129
93 0.001153304378 0.004622621075 0.001153304378
94 -0.003328378129 0.000000000000 0.019465012818
95 -0.002767749072 0.002767749072 -0.002767749072
96 -0.004622621075 0.001153304378 -0.001153304378
97 0.001153304378 -0.004622621075 -0.001153304378
98 -0.049915014226 -0.049915014226 0.000000000000
99 -0.003052709532 -0.003052709532 0.000000000000
100 0.019465012818 -0.003328378129 0.000000000000
101 -0.003328378129 0.019465012818 0.000000000000
102 0.001153304378 0.001153304378 0.004622621075
103 -0.002767749072 -0.002767749072 0.002767749072
104 -0.004622621075 0.001153304378 0.001153304378
105 0.001153304378 -0.004622621075 0.001153304378
106 0.001153304378 0.001153304378 -0.004622621075
107 -0.002767749072 -0.002767749072 -0.002767749072
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 -0.00216927484683 -0.00216927484683
2 -0.00216927484683 -0.00000000000000 -0.00216927484683
3 -0.00216927484683 -0.00216927484683 -0.00000000000000
4 0.00000000000000 0.00082559594917 -0.00000000000000
5 0.00082559594917 -0.00000000000000 -0.00000000000000
6 0.00005012187647 0.00005012187647 -0.00020089617884
7 0.00000000000000 -0.00000000000000 -0.00035791563800
8 0.00000000000000 -0.00216927484683 0.00216927484683
9 -0.00216927484683 -0.00000000000000 0.00216927484683
10 0.00005012187647 0.00005012187647 0.00020089617884
11 0.00000000000000 -0.00000000000000 0.00035791563800
12 0.00000000000000 -0.00000000000000 0.00082559594917
13 0.00005012187647 -0.00020089617884 0.00005012187647
14 0.00082559594917 -0.00000000000000 -0.00000000000000
15 0.00000000000000 -0.00035791563800 -0.00000000000000
16 0.00000000000000 -0.00000000000000 -0.00000000000000
17 -0.00014464920163 0.00084593710638 -0.00000000000000
18 -0.00014464920163 -0.00000000000000 0.00084593710638
19 0.00000000000000 -0.00013266881931 -0.00013266881931
20 0.00000000000000 -0.00000000000000 -0.00082559594917
21 0.00005012187647 -0.00020089617884 -0.00005012187647
22 -0.00014464920163 -0.00000000000000 -0.00084593710638
23 0.00000000000000 -0.00013266881931 0.00013266881931
24 0.00000000000000 0.00216927484683 -0.00216927484683
25 0.00005012187647 0.00020089617884 0.00005012187647
26 -0.00216927484683 0.00216927484683 -0.00000000000000
27 0.00000000000000 0.00035791563800 -0.00000000000000
28 0.00000000000000 -0.00082559594917 -0.00000000000000
29 -0.00014464920163 -0.00084593710638 -0.00000000000000
30 0.00005012187647 -0.00005012187647 -0.00020089617884
31 0.00000000000000 0.00013266881931 -0.00013266881931
32 0.00000000000000 0.00216927484683 0.00216927484683
33 0.00005012187647 0.00020089617884 -0.00005012187647
34 0.00005012187647 -0.00005012187647 0.00020089617884
35 0.00000000000000 0.00013266881931 0.00013266881931
36 -0.00020089617884 0.00005012187647 0.00005012187647
37 0.00000000000000 -0.00000000000000 0.00082559594917
38 0.00000000000000 0.00082559594917 -0.00000000000000
39 -0.00035791563800 -0.00000000000000 -0.00000000000000
40 0.00084593710638 -0.00014464920163 -0.00000000000000
41 0.00000000000000 -0.00000000000000 -0.00000000000000
42 0.00000000000000 -0.00014464920163 0.00084593710638
43 -0.00013266881931 -0.00000000000000 -0.00013266881931
44 -0.00020089617884 0.00005012187647 -0.00005012187647
45 0.00000000000000 -0.00000000000000 -0.00082559594917
46 0.00000000000000 -0.00014464920163 -0.00084593710638
47 -0.00013266881931 -0.00000000000000 0.00013266881931
48 0.00084593710638 -0.00000000000000 -0.00014464920163
49 0.00000000000000 0.00084593710638 -0.00014464920163
50 0.00000000000000 -0.00000000000000 -0.00000000000000
51 -0.00013266881931 -0.00013266881931 -0.00000000000000
52 -0.00294359465677 -0.00000000000000 -0.00000000000000
53 0.00000000000000 -0.00294359465677 -0.00000000000000
54 0.00000000000000 -0.00000000000000 -0.00294359465677
55 -0.00012028461851 -0.00012028461851 -0.00012028461851
56 0.00084593710638 -0.00000000000000 0.00014464920163
57 0.00000000000000 0.00084593710638 0.00014464920163
58 0.00000000000000 -0.00000000000000 0.00294359465677
59 -0.00012028461851 -0.00012028461851 0.00012028461851
60 -0.00020089617884 -0.00005012187647 0.00005012187647
61 0.00000000000000 -0.00084593710638 -0.00014464920163
62 0.00000000000000 -0.00082559594917 -0.00000000000000
63 -0.00013266881931 0.00013266881931 -0.00000000000000
64 0.00084593710638 0.00014464920163 -0.00000000000000
65 0.00000000000000 0.00294359465677 -0.00000000000000
66 0.00000000000000 0.00014464920163 0.00084593710638
67 -0.00012028461851 0.00012028461851 -0.00012028461851
68 -0.00020089617884 -0.00005012187647 -0.00005012187647
69 0.00000000000000 -0.00084593710638 0.00014464920163
70 0.00000000000000 0.00014464920163 -0.00084593710638
71 -0.00012028461851 0.00012028461851 0.00012028461851
72 0.00020089617884 0.00005012187647 0.00005012187647
73 0.00216927484683 -0.00000000000000 -0.00216927484683
74 0.00216927484683 -0.00216927484683 -0.00000000000000
75 0.00035791563800 -0.00000000000000 -0.00000000000000
76 -0.00084593710638 -0.00014464920163 -0.00000000000000
77 -0.00082559594917 -0.00000000000000 -0.00000000000000
78 -0.00005012187647 0.00005012187647 -0.00020089617884
79 0.00013266881931 -0.00000000000000 -0.00013266881931
80 0.00020089617884 0.00005012187647 -0.00005012187647
81 0.00216927484683 -0.00000000000000 0.00216927484683
82 -0.00005012187647 0.00005012187647 0.00020089617884
83 0.00013266881931 -0.00000000000000 0.00013266881931
84 -0.00084593710638 -0.00000000000000 -0.00014464920163
85 -0.00005012187647 -0.00020089617884 0.00005012187647
86 -0.00082559594917 -0.00000000000000 -0.00000000000000
87 0.00013266881931 -0.00013266881931 -0.00000000000000
88 0.00294359465677 -0.00000000000000 -0.00000000000000
89 0.00014464920163 0.00084593710638 -0.00000000000000
90 0.00014464920163 -0.00000000000000 0.00084593710638
91 0.00012028461851 -0.00012028461851 -0.00012028461851
92 -0.00084593710638 -0.00000000000000 0.00014464920163
93 -0.00005012187647 -0.00020089617884 -0.00005012187647
94 0.00014464920163 -0.00000000000000 -0.00084593710638
95 0.00012028461851 -0.00012028461851 0.00012028461851
96 0.00020089617884 -0.00005012187647 0.00005012187647
97 -0.00005012187647 0.00020089617884 0.00005012187647
98 0.00216927484683 0.00216927484683 -0.00000000000000
99 0.00013266881931 0.00013266881931 -0.00000000000000
100 -0.00084593710638 0.00014464920163 -0.00000000000000
101 0.00014464920163 -0.00084593710638 -0.00000000000000
102 -0.00005012187647 -0.00005012187647 -0.00020089617884
103 0.00012028461851 0.00012028461851 -0.00012028461851
104 0.00020089617884 -0.00005012187647 -0.00005012187647
105 -0.00005012187647 0.00020089617884 -0.00005012187647
106 -0.00005012187647 -0.00005012187647 0.00020089617884
107 0.00012028461851 0.00012028461851 0.00012028461851
frms,max,avg= 7.7622412E-04 2.9435947E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.11154858825513 -0.11154858825513
2 -0.11154858825513 -0.00000000000000 -0.11154858825513
3 -0.11154858825513 -0.11154858825513 -0.00000000000000
4 0.00000000000000 0.04245384706928 -0.00000000000000
5 0.04245384706928 -0.00000000000000 -0.00000000000000
6 0.00257737029940 0.00257737029940 -0.01033049600323
7 0.00000000000000 -0.00000000000000 -0.01840476055462
8 0.00000000000000 -0.11154858825513 0.11154858825513
9 -0.11154858825513 -0.00000000000000 0.11154858825513
10 0.00257737029940 0.00257737029940 0.01033049600323
11 0.00000000000000 -0.00000000000000 0.01840476055462
12 0.00000000000000 -0.00000000000000 0.04245384706928
13 0.00257737029940 -0.01033049600323 0.00257737029940
14 0.04245384706928 -0.00000000000000 -0.00000000000000
15 0.00000000000000 -0.01840476055462 -0.00000000000000
16 0.00000000000000 -0.00000000000000 -0.00000000000000
17 -0.00743816038676 0.04349983134096 -0.00000000000000
18 -0.00743816038676 -0.00000000000000 0.04349983134096
19 0.00000000000000 -0.00682210441025 -0.00682210441025
20 0.00000000000000 -0.00000000000000 -0.04245384706928
21 0.00257737029940 -0.01033049600323 -0.00257737029940
22 -0.00743816038676 -0.00000000000000 -0.04349983134096
23 0.00000000000000 -0.00682210441025 0.00682210441025
24 0.00000000000000 0.11154858825513 -0.11154858825513
25 0.00257737029940 0.01033049600323 0.00257737029940
26 -0.11154858825513 0.11154858825513 -0.00000000000000
27 0.00000000000000 0.01840476055462 -0.00000000000000
28 0.00000000000000 -0.04245384706928 -0.00000000000000
29 -0.00743816038676 -0.04349983134096 -0.00000000000000
30 0.00257737029940 -0.00257737029940 -0.01033049600323
31 0.00000000000000 0.00682210441025 -0.00682210441025
32 0.00000000000000 0.11154858825513 0.11154858825513
33 0.00257737029940 0.01033049600323 -0.00257737029940
34 0.00257737029940 -0.00257737029940 0.01033049600323
35 0.00000000000000 0.00682210441025 0.00682210441025
36 -0.01033049600323 0.00257737029940 0.00257737029940
37 0.00000000000000 -0.00000000000000 0.04245384706928
38 0.00000000000000 0.04245384706928 -0.00000000000000
39 -0.01840476055462 -0.00000000000000 -0.00000000000000
40 0.04349983134096 -0.00743816038676 -0.00000000000000
41 0.00000000000000 -0.00000000000000 -0.00000000000000
42 0.00000000000000 -0.00743816038676 0.04349983134096
43 -0.00682210441025 -0.00000000000000 -0.00682210441025
44 -0.01033049600323 0.00257737029940 -0.00257737029940
45 0.00000000000000 -0.00000000000000 -0.04245384706928
46 0.00000000000000 -0.00743816038676 -0.04349983134096
47 -0.00682210441025 -0.00000000000000 0.00682210441025
48 0.04349983134096 -0.00000000000000 -0.00743816038676
49 0.00000000000000 0.04349983134096 -0.00743816038676
50 0.00000000000000 -0.00000000000000 -0.00000000000000
51 -0.00682210441025 -0.00682210441025 -0.00000000000000
52 -0.15136571045292 -0.00000000000000 -0.00000000000000
53 0.00000000000000 -0.15136571045292 -0.00000000000000
54 0.00000000000000 -0.00000000000000 -0.15136571045292
55 -0.00618528325388 -0.00618528325388 -0.00618528325388
56 0.04349983134096 -0.00000000000000 0.00743816038676
57 0.00000000000000 0.04349983134096 0.00743816038676
58 0.00000000000000 -0.00000000000000 0.15136571045292
59 -0.00618528325388 -0.00618528325388 0.00618528325388
60 -0.01033049600323 -0.00257737029940 0.00257737029940
61 0.00000000000000 -0.04349983134096 -0.00743816038676
62 0.00000000000000 -0.04245384706928 -0.00000000000000
63 -0.00682210441025 0.00682210441025 -0.00000000000000
64 0.04349983134096 0.00743816038676 -0.00000000000000
65 0.00000000000000 0.15136571045292 -0.00000000000000
66 0.00000000000000 0.00743816038676 0.04349983134096
67 -0.00618528325388 0.00618528325388 -0.00618528325388
68 -0.01033049600323 -0.00257737029940 -0.00257737029940
69 0.00000000000000 -0.04349983134096 0.00743816038676
70 0.00000000000000 0.00743816038676 -0.04349983134096
71 -0.00618528325388 0.00618528325388 0.00618528325388
72 0.01033049600323 0.00257737029940 0.00257737029940
73 0.11154858825513 -0.00000000000000 -0.11154858825513
74 0.11154858825513 -0.11154858825513 -0.00000000000000
75 0.01840476055462 -0.00000000000000 -0.00000000000000
76 -0.04349983134096 -0.00743816038676 -0.00000000000000
77 -0.04245384706928 -0.00000000000000 -0.00000000000000
78 -0.00257737029940 0.00257737029940 -0.01033049600323
79 0.00682210441025 -0.00000000000000 -0.00682210441025
80 0.01033049600323 0.00257737029940 -0.00257737029940
81 0.11154858825513 -0.00000000000000 0.11154858825513
82 -0.00257737029940 0.00257737029940 0.01033049600323
83 0.00682210441025 -0.00000000000000 0.00682210441025
84 -0.04349983134096 -0.00000000000000 -0.00743816038676
85 -0.00257737029940 -0.01033049600323 0.00257737029940
86 -0.04245384706928 -0.00000000000000 -0.00000000000000
87 0.00682210441025 -0.00682210441025 -0.00000000000000
88 0.15136571045292 -0.00000000000000 -0.00000000000000
89 0.00743816038676 0.04349983134096 -0.00000000000000
90 0.00743816038676 -0.00000000000000 0.04349983134096
91 0.00618528325388 -0.00618528325388 -0.00618528325388
92 -0.04349983134096 -0.00000000000000 0.00743816038676
93 -0.00257737029940 -0.01033049600323 -0.00257737029940
94 0.00743816038676 -0.00000000000000 -0.04349983134096
95 0.00618528325388 -0.00618528325388 0.00618528325388
96 0.01033049600323 -0.00257737029940 0.00257737029940
97 -0.00257737029940 0.01033049600323 0.00257737029940
98 0.11154858825513 0.11154858825513 -0.00000000000000
99 0.00682210441025 0.00682210441025 -0.00000000000000
100 -0.04349983134096 0.00743816038676 -0.00000000000000
101 0.00743816038676 -0.04349983134096 -0.00000000000000
102 -0.00257737029940 -0.00257737029940 -0.01033049600323
103 0.00618528325388 0.00618528325388 -0.00618528325388
104 0.01033049600323 -0.00257737029940 -0.00257737029940
105 -0.00257737029940 0.01033049600323 -0.00257737029940
106 -0.00257737029940 -0.00257737029940 0.01033049600323
107 0.00618528325388 0.00618528325388 0.00618528325388
frms,max,avg= 3.9915046E-02 1.5136571E-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 -0.06061 -0.02649
-0.02649 -0.02627 -0.02627 -0.02627 -0.02600 -0.02600 -0.02600 -0.02597
-0.02597 -0.02597 -0.02318 -0.01974 -0.01945 -0.01945 -0.01945 -0.01775
-0.01775 -0.01775 -0.01161 -0.00356 -0.00306 -0.00306 0.00331 0.00331
0.00331 0.00388 0.00487 0.00487 0.00730 0.00730 0.00730 0.00809
0.00809 0.00809 0.00830 0.00891 0.00891 0.00891 0.00917 0.00917
0.00926 0.00926 0.00926 0.00952 0.00952 0.00952 0.00969 0.00969
0.00969 0.00983 0.00983 0.01343 0.01343 0.01343 0.01839 0.02234
0.02234 0.02234 0.02263 0.02263 0.02276 0.02304 0.02304 0.02304
0.02355 0.02395 0.02406 0.02406 0.02473 0.02473 0.02473 0.02475
0.02475 0.02885 0.02885 0.02885 0.02887 0.02887 0.02887 0.02923
0.03024 0.03024 0.03024 0.03027 0.03027 0.03326 0.03326 0.03326
0.03336 0.03336 0.03336 0.03363 0.03363 0.03363 0.03388 0.03388
0.03388 0.03447 0.03447 0.03447 0.03490 0.03490 0.03503 0.03503
0.03503 0.03507 0.03516 0.03516 0.03516 0.03566 0.03566 0.03566
0.03613 0.03613 0.03613 0.03663 0.03663 0.03663 0.04122 0.04122
0.04311 0.04311 0.04348 0.04348 0.04348 0.04399 0.04399 0.04399
0.04399 0.04425 0.04429 0.04429 0.04429 0.04449 0.04449 0.04449
0.04462 0.04462 0.04512 0.04512 0.04512 0.04983 0.04983 0.04983
0.05286 0.05778 0.05778 0.05778 0.05829 0.05829 0.05829 0.05900
0.05915 0.05951 0.05951 0.05951 0.05990 0.05990 0.06053 0.06099
0.06099 0.06117 0.06117 0.06117 0.06160 0.06160 0.06187 0.06187
0.06187 0.06211 0.06211 0.06211 0.06429 0.06429 0.06429 0.06621
0.06685 0.06685 0.06685 0.06730 0.06730 0.06740 0.06740 0.06740
0.06741 0.06741 0.06741 0.06743 0.06767 0.06767 0.06767 0.06866
0.06866 0.06866 0.06902 0.06902 0.06902 0.06988 0.06988 0.07080
0.07080 0.07080 0.07094 0.07094 0.07094 0.07140 0.07140 0.07177
0.07186 0.07186 0.07186 0.07217 0.07217 0.07217 0.07280 0.07280
0.07280 0.07622 0.07622 0.07622 0.07777 0.07777 0.07868 0.08354
0.08354 0.08354 0.08776 0.08776 0.08801 0.08801 0.08801 0.08819
0.08819 0.08819 0.08840 0.08840 0.08840 0.08928 0.08928 0.08928
0.08930 0.08999 0.08999 0.08999 0.09018 0.09018 0.09079 0.09079
0.09079 0.09102 0.09102 0.09141 0.09141 0.09141 0.09146 0.09236
0.09236 0.09236 0.09346 0.09346 0.09346 0.09674 0.09674 0.09674
0.09765 0.09765 0.10154 0.10154 0.10176 0.10176 0.10176 0.10201
0.10201 0.10201 0.10232 0.10232 0.10232 0.10282 0.10282 0.10282
0.10287 0.10302 0.10302 0.10302 0.10358 0.10358 0.10358 0.10400
0.10400 0.10400 0.10452 0.10452 0.10452 0.10475 0.10498 0.10498
0.10498 0.10536 0.10536 0.10536 0.10641 0.10641 0.10641 0.10662
0.10662 0.10662 0.10699 0.10712 0.10712 0.10734 0.10734 0.10734
0.10788 0.10788 0.10795 0.10795 0.10795 0.10795 0.10819 0.10819
0.10819 0.10857 0.10857 0.10857 0.10954 0.10954 0.10954 0.10993
0.10993 0.10993 0.10996 0.10996 0.10996 0.11002 0.11002 0.11029
0.11029 0.11029 0.11045 0.11048 0.11048 0.11048 0.11104 0.11104
0.11157 0.11157 0.11157 0.11193 0.11294 0.11294 0.11294 0.11488
0.11549 0.11549 0.11549 0.11690 0.11690 0.11690 0.11748 0.11748
0.11800 0.11844 0.11844 0.11844 0.11906 0.11906 0.11906 0.11951
0.11951 0.11951 0.11951 0.12858 0.12858 0.13502 0.13502 0.13502
0.13525 0.13557 0.13557 0.13557 0.13701 0.13701 0.13701 0.13859
0.13859 0.14210 0.14210 0.14328 0.14328 0.14328 0.14572 0.14572
0.14581 0.14581 0.14581 0.14593 0.14593 0.14593 0.14625 0.14633
0.14633 0.14633 0.14644 0.14644 0.14677 0.14677 0.14677 0.14693
0.14693 0.14693 0.14721 0.14756 0.14756 0.14756 0.14860 0.14871
0.14871 0.14900 0.14900 0.14900 0.15089 0.15089 0.15089 0.15089
0.15089 0.15143 0.15143 0.15143 0.15177 0.15229 0.15229 0.15248
0.15248 0.15248 0.15317 0.15558 0.15934 0.15938 0.15938 0.15938
0.15941 0.15941 0.15941 0.15962 0.15962 0.15962 0.15976 0.15976
0.15985 0.15985 0.15985 0.15994 0.15994 0.15994 0.16045 0.16045
0.16045 0.16117 0.16117 0.16117 0.16146 0.16146 0.16175 0.16175
0.16175 0.16239 0.16239 0.16239 0.16284 0.16418 0.16418 0.16463
0.16463 0.16488 0.16488 0.16488 0.16507 0.16507 0.16507 0.16630
0.16630 0.16630 0.16634 0.16634 0.16634 0.16832 0.16832 0.16832
0.17103 0.17103 0.17119 0.17119 0.17119 0.17130 0.17130 0.17140
0.17140 0.17140 0.17325 0.17433 0.17433 0.17433 0.17539 0.17608
0.17608 0.17608 0.17658 0.17658 0.17770 0.17770 0.17770 0.17829
0.17929 0.17929 0.17929 0.18655 0.18655 0.18691 0.18691 0.18691
0.18848 0.18955 0.18955 0.19098 0.19098 0.19098 0.19105 0.19105
0.19152 0.19152 0.19152 0.19159 0.19159 0.19159 0.19167 0.19167
0.19167 0.19183 0.19200 0.19237 0.19237 0.19237 0.20053 0.20053
0.20053 0.20346 0.20346 0.20346 0.20377 0.20377 0.20377 0.20378
0.20385 0.20385 0.20458 0.20458 0.20458 0.20487 0.20487 0.20504
0.25964 0.25964 0.25964 0.26161 0.26161 0.26482 0.26491 0.26491
0.26491 0.26503 0.26503 0.26506 0.26506 0.26506 0.26538 0.26538
0.26538 0.26573 0.26573 0.26573 0.26672 0.26672 0.26672 0.27208
0.28843 0.28843 0.28843 0.29007 0.29007 0.29186 0.29186 0.29186
0.29195 0.29204 0.29204 0.29204 0.29205 0.29205 0.29216 0.29216
0.29216 0.29348 0.29348 0.29348 0.29454 0.29454 0.29454 0.29861
0.30309 0.30309 0.30309 0.35592 0.35592 0.35592 0.35867 0.35867
0.35985 0.35985 0.35985 0.36049 0.36049 0.36049 0.37065 0.42398
0.42420 0.42485 0.42711 0.42793 0.42801 0.42814 0.42840 0.42865
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
1.98234 1.98234 1.98234 1.95332 1.95332 1.78804 1.77886 1.77886
1.77886 1.76685 1.76685 1.76341 1.76341 1.76341 1.72851 1.72851
1.72851 1.68478 1.68478 1.68478 1.53076 1.53076 1.53076 0.36485
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 = 9.34729411741898E+02
Hartree energy = 3.97112757016127E+02
XC energy = -6.00097784571735E+02
Ewald energy = -3.84643798526633E+03
PspCore energy = 4.02721992739892E+02
Loc. psp. energy= -1.38267998673669E+03
Spherical terms = 4.43041473192625E+02
>>>>> Internal E= -3.65161012188421E+03
-kT*entropy = -3.27100816213133E-02
>>>>>>>>> Etotal= -3.65164283196583E+03
"Double-counting" decomposition of free energy:
Band energy = 1.19659423265580E+02
Ewald energy = -3.84643798526633E+03
PspCore energy = 4.02721992739892E+02
Dble-C XC-energy= -2.60580853574671E+02
Spherical terms = -6.69418912034745E+01
>>>>> Internal E= -3.65157931403900E+03
-kT*entropy = -3.27100816213133E-02
>>>> Etotal (DC)= -3.65161202412062E+03
>Total energy in eV = -9.93662548202398E+04
>Total DC energy in eV = -9.93654164961378E+04
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.25000115E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.25000115E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.25000115E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.5446E+01 GPa]
- sigma(1 1)= -1.54460340E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.54460340E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.54460340E+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 -3.6516120241E+03
fcart 2.7865009106E-20 -2.1692748468E-03 -2.1692748468E-03
-2.1692748468E-03 -9.8794123194E-21 -2.1692748468E-03
-2.1692748468E-03 -2.1692748468E-03 -1.4059163685E-20
2.7865009106E-20 8.2559594917E-04 -1.4059163685E-20
8.2559594917E-04 -9.8794123194E-21 -1.4059163685E-20
5.0121876475E-05 5.0121876475E-05 -2.0089617884E-04
2.7865009106E-20 -9.8794123194E-21 -3.5791563800E-04
2.7865009106E-20 -2.1692748468E-03 2.1692748468E-03
-2.1692748468E-03 -9.8794123193E-21 2.1692748468E-03
5.0121876475E-05 5.0121876475E-05 2.0089617884E-04
2.7865009106E-20 -9.8794123194E-21 3.5791563800E-04
2.7865009106E-20 -9.8794123194E-21 8.2559594917E-04
5.0121876475E-05 -2.0089617884E-04 5.0121876475E-05
8.2559594917E-04 -9.8794123194E-21 -1.4059163685E-20
2.7865009106E-20 -3.5791563800E-04 -1.4059163685E-20
2.7865009106E-20 -9.8794123194E-21 -1.4059163685E-20
-1.4464920163E-04 8.4593710638E-04 -1.4059163685E-20
-1.4464920163E-04 -9.8794123194E-21 8.4593710638E-04
2.7865009106E-20 -1.3266881931E-04 -1.3266881931E-04
2.7865009106E-20 -9.8794123194E-21 -8.2559594917E-04
5.0121876475E-05 -2.0089617884E-04 -5.0121876475E-05
-1.4464920163E-04 -9.8794123194E-21 -8.4593710638E-04
2.7865009106E-20 -1.3266881931E-04 1.3266881931E-04
2.7865009106E-20 2.1692748468E-03 -2.1692748468E-03
5.0121876475E-05 2.0089617884E-04 5.0121876475E-05
-2.1692748468E-03 2.1692748468E-03 -1.4059163685E-20
2.7865009106E-20 3.5791563800E-04 -1.4059163685E-20
2.7865009106E-20 -8.2559594917E-04 -1.4059163685E-20
-1.4464920163E-04 -8.4593710638E-04 -1.4059163685E-20
5.0121876475E-05 -5.0121876475E-05 -2.0089617884E-04
2.7865009106E-20 1.3266881931E-04 -1.3266881931E-04
2.7865009106E-20 2.1692748468E-03 2.1692748468E-03
5.0121876475E-05 2.0089617884E-04 -5.0121876475E-05
5.0121876475E-05 -5.0121876475E-05 2.0089617884E-04
2.7865009106E-20 1.3266881931E-04 1.3266881931E-04
-2.0089617884E-04 5.0121876475E-05 5.0121876475E-05
2.7865009106E-20 -9.8794123193E-21 8.2559594917E-04
2.7865009106E-20 8.2559594917E-04 -1.4059163685E-20
-3.5791563800E-04 -9.8794123194E-21 -1.4059163685E-20
8.4593710638E-04 -1.4464920163E-04 -1.4059163685E-20
2.7865009106E-20 -9.8794123194E-21 -1.4059163685E-20
2.7865009106E-20 -1.4464920163E-04 8.4593710638E-04
-1.3266881931E-04 -9.8794123194E-21 -1.3266881931E-04
-2.0089617884E-04 5.0121876475E-05 -5.0121876475E-05
2.7865009106E-20 -9.8794123194E-21 -8.2559594917E-04
2.7865009106E-20 -1.4464920163E-04 -8.4593710638E-04
-1.3266881931E-04 -9.8794123194E-21 1.3266881931E-04
8.4593710638E-04 -9.8794123194E-21 -1.4464920163E-04
2.7865009106E-20 8.4593710638E-04 -1.4464920163E-04
2.7865009106E-20 -9.8794123194E-21 -1.4059163685E-20
-1.3266881931E-04 -1.3266881931E-04 -1.4059163685E-20
-2.9435946568E-03 -9.8794123194E-21 -1.4059163685E-20
2.7865009106E-20 -2.9435946568E-03 -1.4059163685E-20
2.7865009106E-20 -9.8794123193E-21 -2.9435946568E-03
-1.2028461851E-04 -1.2028461851E-04 -1.2028461851E-04
8.4593710638E-04 -9.8794123195E-21 1.4464920163E-04
2.7865009106E-20 8.4593710638E-04 1.4464920163E-04
2.7865009106E-20 -9.8794123194E-21 2.9435946568E-03
-1.2028461851E-04 -1.2028461851E-04 1.2028461851E-04
-2.0089617884E-04 -5.0121876475E-05 5.0121876475E-05
2.7865009106E-20 -8.4593710638E-04 -1.4464920163E-04
2.7865009106E-20 -8.2559594917E-04 -1.4059163685E-20
-1.3266881931E-04 1.3266881931E-04 -1.4059163685E-20
8.4593710638E-04 1.4464920163E-04 -1.4059163685E-20
2.7865009106E-20 2.9435946568E-03 -1.4059163685E-20
2.7865009106E-20 1.4464920163E-04 8.4593710638E-04
-1.2028461851E-04 1.2028461851E-04 -1.2028461851E-04
-2.0089617884E-04 -5.0121876475E-05 -5.0121876475E-05
2.7865009106E-20 -8.4593710638E-04 1.4464920163E-04
2.7865009106E-20 1.4464920163E-04 -8.4593710638E-04
-1.2028461851E-04 1.2028461851E-04 1.2028461851E-04
2.0089617884E-04 5.0121876475E-05 5.0121876475E-05
2.1692748468E-03 -9.8794123194E-21 -2.1692748468E-03
2.1692748468E-03 -2.1692748468E-03 -1.4059163685E-20
3.5791563800E-04 -9.8794123194E-21 -1.4059163685E-20
-8.4593710638E-04 -1.4464920163E-04 -1.4059163685E-20
-8.2559594917E-04 -9.8794123193E-21 -1.4059163685E-20
-5.0121876475E-05 5.0121876475E-05 -2.0089617884E-04
1.3266881931E-04 -9.8794123194E-21 -1.3266881931E-04
2.0089617884E-04 5.0121876475E-05 -5.0121876475E-05
2.1692748468E-03 -9.8794123194E-21 2.1692748468E-03
-5.0121876475E-05 5.0121876475E-05 2.0089617884E-04
1.3266881931E-04 -9.8794123194E-21 1.3266881931E-04
-8.4593710638E-04 -9.8794123194E-21 -1.4464920163E-04
-5.0121876475E-05 -2.0089617884E-04 5.0121876475E-05
-8.2559594917E-04 -9.8794123194E-21 -1.4059163685E-20
1.3266881931E-04 -1.3266881931E-04 -1.4059163685E-20
2.9435946568E-03 -9.8794123194E-21 -1.4059163685E-20
1.4464920163E-04 8.4593710638E-04 -1.4059163685E-20
1.4464920163E-04 -9.8794123194E-21 8.4593710638E-04
1.2028461851E-04 -1.2028461851E-04 -1.2028461851E-04
-8.4593710638E-04 -9.8794123194E-21 1.4464920163E-04
-5.0121876475E-05 -2.0089617884E-04 -5.0121876475E-05
1.4464920163E-04 -9.8794123194E-21 -8.4593710638E-04
1.2028461851E-04 -1.2028461851E-04 1.2028461851E-04
2.0089617884E-04 -5.0121876475E-05 5.0121876475E-05
-5.0121876475E-05 2.0089617884E-04 5.0121876475E-05
2.1692748468E-03 2.1692748468E-03 -1.4059163685E-20
1.3266881931E-04 1.3266881931E-04 -1.4059163685E-20
-8.4593710638E-04 1.4464920163E-04 -1.4059163685E-20
1.4464920163E-04 -8.4593710638E-04 -1.4059163685E-20
-5.0121876475E-05 -5.0121876475E-05 -2.0089617884E-04
1.2028461851E-04 1.2028461851E-04 -1.2028461851E-04
2.0089617884E-04 -5.0121876475E-05 -5.0121876475E-05
-5.0121876475E-05 2.0089617884E-04 -5.0121876475E-05
-5.0121876475E-05 -5.0121876475E-05 2.0089617884E-04
1.2028461851E-04 1.2028461851E-04 1.2028461851E-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 16
- 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
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1.778856 1.766848 1.766848 1.763412 1.763412 1.763412
1.728511 1.728511 1.728511 1.684782 1.684782 1.684782
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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 -5.2500011469E-04 -5.2500011469E-04 -5.2500011469E-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
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1 1 1 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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1.5344439199E+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= 101.5 wall= 103.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 13067.5 wall= 13256.3
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