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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 15h50 )
- 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 = 208 nfft = 54000 nkpt = 1
Pmy_natom= 7
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 72 nfftf = 93312
================================================================================
P This job should need less than 63.409 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 8.127 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 16
- npfft 4
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 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
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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
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
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2.0273193191E+00 4.0537146258E+00 6.0881837848E+00
2.0273193191E+00 6.0881837848E+00 4.0537146258E+00
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2.0209010573E+00 4.0442061240E+00 1.0155466512E+01
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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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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
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6.0881837848E+00 4.0566927952E+00 6.0881837848E+00
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6.0881837848E+00 6.0881837848E+00 8.1196747744E+00
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6.0881837848E+00 8.1226529438E+00 2.0273193191E+00
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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
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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
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3.7566346852E+00 1.9253365315E+01 0.0000000000E+00
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3.8310782969E+00 1.5349589536E+01 1.1505000000E+01
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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
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7.6511259814E+00 0.0000000000E+00 0.0000000000E+00
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1.1505000000E+01 0.0000000000E+00 1.9180789311E+01
1.1505000000E+01 3.8310782969E+00 1.5349589536E+01
7.6655608007E+00 0.0000000000E+00 1.5344439199E+01
7.6604104637E+00 1.1505000000E+01 3.8310782969E+00
1.1505000000E+01 7.6604104637E+00 3.8310782969E+00
1.1505000000E+01 1.1505000000E+01 0.0000000000E+00
7.6655608007E+00 7.6655608007E+00 0.0000000000E+00
7.6660383882E+00 1.1505000000E+01 1.1505000000E+01
1.1505000000E+01 7.6660383882E+00 1.1505000000E+01
1.1505000000E+01 1.1505000000E+01 7.6660383882E+00
7.6629944895E+00 7.6629944895E+00 7.6629944895E+00
7.6604104637E+00 1.1505000000E+01 1.9178921703E+01
1.1505000000E+01 7.6604104637E+00 1.9178921703E+01
1.1505000000E+01 1.1505000000E+01 1.5343961612E+01
7.6629944895E+00 7.6629944895E+00 1.5347005511E+01
7.6424419993E+00 1.9191050460E+01 3.8189495400E+00
1.1505000000E+01 1.5349589536E+01 3.8310782969E+00
1.1505000000E+01 1.9180789311E+01 0.0000000000E+00
7.6655608007E+00 1.5344439199E+01 0.0000000000E+00
7.6604104637E+00 1.9178921703E+01 1.1505000000E+01
1.1505000000E+01 1.5343961612E+01 1.1505000000E+01
1.1505000000E+01 1.9178921703E+01 7.6604104637E+00
7.6629944895E+00 1.5347005511E+01 7.6629944895E+00
7.6424419993E+00 1.9191050460E+01 1.9191050460E+01
1.1505000000E+01 1.5349589536E+01 1.9178921703E+01
1.1505000000E+01 1.9178921703E+01 1.5349589536E+01
7.6629944895E+00 1.5347005511E+01 1.5347005511E+01
1.5367558001E+01 3.8189495400E+00 3.8189495400E+00
1.9253365315E+01 0.0000000000E+00 3.7566346852E+00
1.9253365315E+01 3.7566346852E+00 0.0000000000E+00
1.5358874019E+01 0.0000000000E+00 0.0000000000E+00
1.5349589536E+01 3.8310782969E+00 1.1505000000E+01
1.9180789311E+01 0.0000000000E+00 1.1505000000E+01
1.9191050460E+01 3.8189495400E+00 7.6424419993E+00
1.5344439199E+01 0.0000000000E+00 7.6655608007E+00
1.5367558001E+01 3.8189495400E+00 1.9191050460E+01
1.9253365315E+01 0.0000000000E+00 1.9253365315E+01
1.9191050460E+01 3.8189495400E+00 1.5367558001E+01
1.5344439199E+01 0.0000000000E+00 1.5344439199E+01
1.5349589536E+01 1.1505000000E+01 3.8310782969E+00
1.9191050460E+01 7.6424419993E+00 3.8189495400E+00
1.9180789311E+01 1.1505000000E+01 0.0000000000E+00
1.5344439199E+01 7.6655608007E+00 0.0000000000E+00
1.5343961612E+01 1.1505000000E+01 1.1505000000E+01
1.9178921703E+01 7.6604104637E+00 1.1505000000E+01
1.9178921703E+01 1.1505000000E+01 7.6604104637E+00
1.5347005511E+01 7.6629944895E+00 7.6629944895E+00
1.5349589536E+01 1.1505000000E+01 1.9178921703E+01
1.9191050460E+01 7.6424419993E+00 1.9191050460E+01
1.9178921703E+01 1.1505000000E+01 1.5349589536E+01
1.5347005511E+01 7.6629944895E+00 1.5347005511E+01
1.5367558001E+01 1.9191050460E+01 3.8189495400E+00
1.9191050460E+01 1.5367558001E+01 3.8189495400E+00
1.9253365315E+01 1.9253365315E+01 0.0000000000E+00
1.5344439199E+01 1.5344439199E+01 0.0000000000E+00
1.5349589536E+01 1.9178921703E+01 1.1505000000E+01
1.9178921703E+01 1.5349589536E+01 1.1505000000E+01
1.9191050460E+01 1.9191050460E+01 7.6424419993E+00
1.5347005511E+01 1.5347005511E+01 7.6629944895E+00
1.5367558001E+01 1.9191050460E+01 1.9191050460E+01
1.9191050460E+01 1.5367558001E+01 1.9191050460E+01
1.9191050460E+01 1.9191050460E+01 1.5367558001E+01
1.5347005511E+01 1.5347005511E+01 1.5347005511E+01
xred 0.0000000000E+00 1.6326095981E-01 1.6326095981E-01
1.6326095981E-01 0.0000000000E+00 1.6326095981E-01
1.6326095981E-01 1.6326095981E-01 0.0000000000E+00
0.0000000000E+00 1.6641506689E-01 5.0000000000E-01
1.6641506689E-01 0.0000000000E+00 5.0000000000E-01
1.6596912386E-01 1.6596912386E-01 3.3213568011E-01
0.0000000000E+00 0.0000000000E+00 3.3251308046E-01
0.0000000000E+00 1.6326095981E-01 8.3673904019E-01
1.6326095981E-01 0.0000000000E+00 8.3673904019E-01
1.6596912386E-01 1.6596912386E-01 6.6786431989E-01
0.0000000000E+00 0.0000000000E+00 6.6748691954E-01
0.0000000000E+00 5.0000000000E-01 1.6641506689E-01
1.6596912386E-01 3.3213568011E-01 1.6596912386E-01
1.6641506689E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 3.3251308046E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
1.6649623194E-01 3.3291657817E-01 5.0000000000E-01
1.6649623194E-01 5.0000000000E-01 3.3291657817E-01
0.0000000000E+00 3.3314040855E-01 3.3314040855E-01
0.0000000000E+00 5.0000000000E-01 8.3358493311E-01
1.6596912386E-01 3.3213568011E-01 8.3403087614E-01
1.6649623194E-01 5.0000000000E-01 6.6708342183E-01
0.0000000000E+00 3.3314040855E-01 6.6685959145E-01
0.0000000000E+00 8.3673904019E-01 1.6326095981E-01
1.6596912386E-01 6.6786431989E-01 1.6596912386E-01
1.6326095981E-01 8.3673904019E-01 0.0000000000E+00
0.0000000000E+00 6.6748691954E-01 0.0000000000E+00
0.0000000000E+00 8.3358493311E-01 5.0000000000E-01
1.6649623194E-01 6.6708342183E-01 5.0000000000E-01
1.6596912386E-01 8.3403087614E-01 3.3213568011E-01
0.0000000000E+00 6.6685959145E-01 3.3314040855E-01
0.0000000000E+00 8.3673904019E-01 8.3673904019E-01
1.6596912386E-01 6.6786431989E-01 8.3403087614E-01
1.6596912386E-01 8.3403087614E-01 6.6786431989E-01
0.0000000000E+00 6.6685959145E-01 6.6685959145E-01
3.3213568011E-01 1.6596912386E-01 1.6596912386E-01
5.0000000000E-01 0.0000000000E+00 1.6641506689E-01
5.0000000000E-01 1.6641506689E-01 0.0000000000E+00
3.3251308046E-01 0.0000000000E+00 0.0000000000E+00
3.3291657817E-01 1.6649623194E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 1.6649623194E-01 3.3291657817E-01
3.3314040855E-01 0.0000000000E+00 3.3314040855E-01
3.3213568011E-01 1.6596912386E-01 8.3403087614E-01
5.0000000000E-01 0.0000000000E+00 8.3358493311E-01
5.0000000000E-01 1.6649623194E-01 6.6708342183E-01
3.3314040855E-01 0.0000000000E+00 6.6685959145E-01
3.3291657817E-01 5.0000000000E-01 1.6649623194E-01
5.0000000000E-01 3.3291657817E-01 1.6649623194E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
3.3314040855E-01 3.3314040855E-01 0.0000000000E+00
3.3316116420E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 3.3316116420E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 3.3316116420E-01
3.3302887829E-01 3.3302887829E-01 3.3302887829E-01
3.3291657817E-01 5.0000000000E-01 8.3350376806E-01
5.0000000000E-01 3.3291657817E-01 8.3350376806E-01
5.0000000000E-01 5.0000000000E-01 6.6683883580E-01
3.3302887829E-01 3.3302887829E-01 6.6697112171E-01
3.3213568011E-01 8.3403087614E-01 1.6596912386E-01
5.0000000000E-01 6.6708342183E-01 1.6649623194E-01
5.0000000000E-01 8.3358493311E-01 0.0000000000E+00
3.3314040855E-01 6.6685959145E-01 0.0000000000E+00
3.3291657817E-01 8.3350376806E-01 5.0000000000E-01
5.0000000000E-01 6.6683883580E-01 5.0000000000E-01
5.0000000000E-01 8.3350376806E-01 3.3291657817E-01
3.3302887829E-01 6.6697112171E-01 3.3302887829E-01
3.3213568011E-01 8.3403087614E-01 8.3403087614E-01
5.0000000000E-01 6.6708342183E-01 8.3350376806E-01
5.0000000000E-01 8.3350376806E-01 6.6708342183E-01
3.3302887829E-01 6.6697112171E-01 6.6697112171E-01
6.6786431989E-01 1.6596912386E-01 1.6596912386E-01
8.3673904019E-01 0.0000000000E+00 1.6326095981E-01
8.3673904019E-01 1.6326095981E-01 0.0000000000E+00
6.6748691954E-01 0.0000000000E+00 0.0000000000E+00
6.6708342183E-01 1.6649623194E-01 5.0000000000E-01
8.3358493311E-01 0.0000000000E+00 5.0000000000E-01
8.3403087614E-01 1.6596912386E-01 3.3213568011E-01
6.6685959145E-01 0.0000000000E+00 3.3314040855E-01
6.6786431989E-01 1.6596912386E-01 8.3403087614E-01
8.3673904019E-01 0.0000000000E+00 8.3673904019E-01
8.3403087614E-01 1.6596912386E-01 6.6786431989E-01
6.6685959145E-01 0.0000000000E+00 6.6685959145E-01
6.6708342183E-01 5.0000000000E-01 1.6649623194E-01
8.3403087614E-01 3.3213568011E-01 1.6596912386E-01
8.3358493311E-01 5.0000000000E-01 0.0000000000E+00
6.6685959145E-01 3.3314040855E-01 0.0000000000E+00
6.6683883580E-01 5.0000000000E-01 5.0000000000E-01
8.3350376806E-01 3.3291657817E-01 5.0000000000E-01
8.3350376806E-01 5.0000000000E-01 3.3291657817E-01
6.6697112171E-01 3.3302887829E-01 3.3302887829E-01
6.6708342183E-01 5.0000000000E-01 8.3350376806E-01
8.3403087614E-01 3.3213568011E-01 8.3403087614E-01
8.3350376806E-01 5.0000000000E-01 6.6708342183E-01
6.6697112171E-01 3.3302887829E-01 6.6697112171E-01
6.6786431989E-01 8.3403087614E-01 1.6596912386E-01
8.3403087614E-01 6.6786431989E-01 1.6596912386E-01
8.3673904019E-01 8.3673904019E-01 0.0000000000E+00
6.6685959145E-01 6.6685959145E-01 0.0000000000E+00
6.6708342183E-01 8.3350376806E-01 5.0000000000E-01
8.3350376806E-01 6.6708342183E-01 5.0000000000E-01
8.3403087614E-01 8.3403087614E-01 3.3213568011E-01
6.6697112171E-01 6.6697112171E-01 3.3302887829E-01
6.6786431989E-01 8.3403087614E-01 8.3403087614E-01
8.3403087614E-01 6.6786431989E-01 8.3403087614E-01
8.3403087614E-01 8.3403087614E-01 6.6786431989E-01
6.6697112171E-01 6.6697112171E-01 6.6697112171E-01
znucl 79.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- nproc = 64
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 23.0100000 0.0000000 0.0000000 G(1)= 0.0434594 0.0000000 0.0000000
R(2)= 0.0000000 23.0100000 0.0000000 G(2)= 0.0000000 0.0434594 0.0000000
R(3)= 0.0000000 0.0000000 23.0100000 G(3)= 0.0000000 0.0000000 0.0434594
Unit cell volume ucvol= 1.2182877E+04 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 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 208.000 208.000
================================================================================
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -3614.3087590585 -3.614E+03 7.573E-02 1.809E+02
ETOT 2 -3652.2729484610 -3.796E+01 1.229E-02 4.888E+01
ETOT 3 -3651.4808739744 7.921E-01 6.180E-03 7.859E+00
ETOT 4 -3651.7385823656 -2.577E-01 9.425E-04 3.925E+00
ETOT 5 -3651.6568894034 8.169E-02 9.117E-05 1.193E+00
ETOT 6 -3651.6474738819 9.416E-03 1.340E-05 8.434E-01
ETOT 7 -3651.6109548061 3.652E-02 1.412E-05 4.087E-02
ETOT 8 -3651.6120576996 -1.103E-03 1.482E-05 1.457E-02
ETOT 9 -3651.6120537126 3.987E-06 1.091E-05 2.349E-03
ETOT 10 -3651.6120188904 3.482E-05 1.356E-05 5.228E-04
ETOT 11 -3651.6120230660 -4.176E-06 1.256E-05 2.433E-04
ETOT 12 -3651.6120249598 -1.894E-06 1.095E-05 5.412E-05
At SCF step 12, etot is converged :
for the second time, diff in etot= 1.894E-06 < toldfe= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.25491878E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.25491878E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.25491878E-04 sigma(2 1)= 0.00000000E+00
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 9.50970779
2 2.50000 9.50970779
3 2.50000 9.50970779
4 2.50000 9.52109689
5 2.50000 9.52109689
6 2.50000 9.51853873
7 2.50000 9.50821946
8 2.50000 9.50970779
9 2.50000 9.50970779
10 2.50000 9.51853873
11 2.50000 9.50821946
12 2.50000 9.52109689
13 2.50000 9.51853873
14 2.50000 9.52109689
15 2.50000 9.50821946
16 2.50000 9.53677627
17 2.50000 9.50125042
18 2.50000 9.50125042
19 2.50000 9.51566324
20 2.50000 9.52109689
21 2.50000 9.51853873
22 2.50000 9.50125042
23 2.50000 9.51566324
24 2.50000 9.50970779
25 2.50000 9.51853873
26 2.50000 9.50970779
27 2.50000 9.50821946
28 2.50000 9.52109689
29 2.50000 9.50125042
30 2.50000 9.51853873
31 2.50000 9.51566324
32 2.50000 9.50970779
33 2.50000 9.51853873
34 2.50000 9.51853873
35 2.50000 9.51566324
36 2.50000 9.51853873
37 2.50000 9.52109689
38 2.50000 9.52109689
39 2.50000 9.50821946
40 2.50000 9.50125042
41 2.50000 9.53677627
42 2.50000 9.50125042
43 2.50000 9.51566324
44 2.50000 9.51853873
45 2.50000 9.52109689
46 2.50000 9.50125042
47 2.50000 9.51566324
48 2.50000 9.50125042
49 2.50000 9.50125042
50 2.50000 9.53677627
51 2.50000 9.51566324
52 2.50000 9.53375528
53 2.50000 9.53375528
54 2.50000 9.53375528
55 2.50000 9.49614437
56 2.50000 9.50125042
57 2.50000 9.50125042
58 2.50000 9.53375528
59 2.50000 9.49614437
60 2.50000 9.51853873
61 2.50000 9.50125042
62 2.50000 9.52109689
63 2.50000 9.51566324
64 2.50000 9.50125042
65 2.50000 9.53375528
66 2.50000 9.50125042
67 2.50000 9.49614437
68 2.50000 9.51853873
69 2.50000 9.50125042
70 2.50000 9.50125042
71 2.50000 9.49614437
72 2.50000 9.51853873
73 2.50000 9.50970779
74 2.50000 9.50970779
75 2.50000 9.50821946
76 2.50000 9.50125042
77 2.50000 9.52109689
78 2.50000 9.51853873
79 2.50000 9.51566324
80 2.50000 9.51853873
81 2.50000 9.50970779
82 2.50000 9.51853873
83 2.50000 9.51566324
84 2.50000 9.50125042
85 2.50000 9.51853873
86 2.50000 9.52109689
87 2.50000 9.51566324
88 2.50000 9.53375528
89 2.50000 9.50125042
90 2.50000 9.50125042
91 2.50000 9.49614437
92 2.50000 9.50125042
93 2.50000 9.51853873
94 2.50000 9.50125042
95 2.50000 9.49614437
96 2.50000 9.51853873
97 2.50000 9.51853873
98 2.50000 9.50970779
99 2.50000 9.51566324
100 2.50000 9.50125042
101 2.50000 9.50125042
102 2.50000 9.51853873
103 2.50000 9.49614437
104 2.50000 9.51853873
105 2.50000 9.51853873
106 2.50000 9.51853873
107 2.50000 9.49614437
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 422.108894794443302
Compensation charge over fine fft grid = 422.158712788451339
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.47705 -2.05411 0.00006 0.00006 0.00000 -0.00081 -0.00081 0.00000 0.00000 -0.00026 -0.00009 0.00000 ...
-2.05411 10.17360 -0.00023 -0.00023 0.00000 0.00334 0.00334 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 ...
-0.00081 0.00334 -0.65575 0.00041 0.00000 11.70366 -0.00633 0.00000 0.00000 -0.00047 0.00013 0.00000 ...
-0.00081 0.00334 0.00041 -0.65575 0.00000 -0.00633 11.70366 0.00000 0.00000 -0.00047 -0.00040 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.65620 0.00000 0.00000 11.71069 -0.00030 0.00000 0.00000 -0.00030 ...
0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00030 -0.30667 0.00000 0.00000 0.00013 ...
-0.00026 0.00073 0.00006 0.00006 0.00000 -0.00047 -0.00047 0.00000 0.00000 -0.30594 0.00022 0.00000 ...
-0.00009 0.00025 -0.00002 0.00005 0.00000 0.00013 -0.00040 0.00000 0.00000 0.00022 -0.30587 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00030 0.00013 0.00000 0.00000 -0.30667 ...
... only 12 components have been written...
Atom #107
0.47794 -2.05781 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00000 0.00005 ...
-2.05781 10.18850 -0.00001 -0.00001 -0.00001 0.00016 0.00016 0.00016 -0.00012 -0.00012 0.00000 -0.00012 ...
0.00000 -0.00001 0.04612 0.00000 0.00000 -0.65640 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 ...
0.00000 -0.00001 0.00000 0.04612 0.00000 -0.00003 -0.65640 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 ...
0.00000 -0.00001 0.00000 0.00000 0.04612 -0.00003 -0.00003 -0.65640 -0.00001 0.00000 0.00001 -0.00001 ...
-0.00002 0.00016 -0.65640 -0.00003 -0.00003 11.71595 0.00058 0.00058 0.00008 0.00008 -0.00005 -0.00001 ...
-0.00002 0.00016 -0.00003 -0.65640 -0.00003 0.00058 11.71595 0.00058 -0.00001 0.00008 0.00010 0.00008 ...
-0.00002 0.00016 -0.00003 -0.00003 -0.65640 0.00058 0.00058 11.71595 0.00008 -0.00001 -0.00005 0.00008 ...
0.00005 -0.00012 -0.00001 0.00000 -0.00001 0.00008 -0.00001 0.00008 -0.30876 -0.00016 0.00010 -0.00016 ...
0.00005 -0.00012 -0.00001 -0.00001 0.00000 0.00008 0.00008 -0.00001 -0.00016 -0.30876 -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 -0.30876 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.28196 0.01174 -0.00134 -0.00134 0.00000 0.00009 0.00009 0.00000 0.00000 0.03145 0.00966 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 ...
-0.00134 0.00110 1.08495 -0.13149 0.00000 0.00418 -0.00053 0.00000 0.00000 -0.01789 -0.00603 0.00000 ...
-0.00134 0.00110 -0.13149 1.08495 0.00000 -0.00053 0.00418 0.00000 0.00000 -0.01789 0.00020 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.25274 0.00000 0.00000 0.00478 -0.00876 0.00000 0.00000 -0.00876 ...
0.00009 0.00001 0.00418 -0.00053 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00011 0.00016 0.00000 ...
0.00009 0.00001 -0.00053 0.00418 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00011 -0.00018 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00478 0.00000 0.00000 0.00002 -0.00028 0.00000 0.00000 -0.00028 ...
0.00000 0.00000 0.00000 0.00000 -0.00876 0.00000 0.00000 -0.00028 1.92422 0.00000 0.00000 -0.00811 ...
0.03145 -0.00047 -0.01789 -0.01789 0.00000 -0.00011 -0.00011 0.00000 0.00000 1.95660 0.00554 0.00000 ...
0.00966 -0.00017 -0.00603 0.00020 0.00000 0.00016 -0.00018 0.00000 0.00000 0.00554 1.96659 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00876 0.00000 0.00000 -0.00028 -0.00811 0.00000 0.00000 1.92422 ...
... only 12 components have been written...
Atom #107
1.24802 0.01238 0.00283 0.00283 0.00283 0.00001 0.00001 0.00001 -0.00404 -0.00404 0.00000 -0.00404 ...
0.01238 0.00027 -0.00010 -0.00010 -0.00010 -0.00000 -0.00000 -0.00000 -0.00009 -0.00009 0.00000 -0.00009 ...
0.00283 -0.00010 1.17776 -0.00529 -0.00529 0.00453 -0.00001 -0.00001 -0.00407 -0.00407 0.00084 -0.00294 ...
0.00283 -0.00010 -0.00529 1.17776 -0.00529 -0.00001 0.00453 -0.00001 -0.00294 -0.00407 -0.00169 -0.00407 ...
0.00283 -0.00010 -0.00529 -0.00529 1.17776 -0.00001 -0.00001 0.00453 -0.00407 -0.00294 0.00084 -0.00407 ...
0.00001 -0.00000 0.00453 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 ...
0.00001 -0.00000 -0.00001 0.00453 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00001 ...
0.00001 -0.00000 -0.00001 -0.00001 0.00453 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 ...
-0.00404 -0.00009 -0.00407 -0.00294 -0.00407 0.00001 -0.00001 0.00001 1.93434 -0.00685 -0.00066 -0.00685 ...
-0.00404 -0.00009 -0.00407 -0.00407 -0.00294 0.00001 0.00001 -0.00001 -0.00685 1.93434 0.00033 -0.00685 ...
0.00000 0.00000 0.00084 -0.00169 0.00084 -0.00001 0.00002 -0.00001 -0.00066 0.00033 1.97493 0.00033 ...
-0.00404 -0.00009 -0.00294 -0.00407 -0.00407 -0.00001 0.00001 0.00001 -0.00685 -0.00685 0.00033 1.93434 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.1436E-08; max= 1.0953E-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= 1.7706E-02; max dE/dt= 6.4815E-02; dE/dt below (all hartree)
1 0.000000000000 0.050323889075 0.050323889075
2 0.050323889075 0.000000000000 0.050323889075
3 0.050323889075 0.050323889075 0.000000000000
4 0.000000000000 -0.018594499649 0.000000000000
5 -0.018594499649 0.000000000000 0.000000000000
6 -0.001070996746 -0.001070996746 0.005966286635
7 0.000000000000 0.000000000000 0.010332125465
8 0.000000000000 0.050323889075 -0.050323889075
9 0.050323889075 0.000000000000 -0.050323889075
10 -0.001070996746 -0.001070996746 -0.005966286635
11 0.000000000000 0.000000000000 -0.010332125465
12 0.000000000000 0.000000000000 -0.018594499649
13 -0.001070996746 0.005966286635 -0.001070996746
14 -0.018594499649 0.000000000000 0.000000000000
15 0.000000000000 0.010332125465 0.000000000000
16 0.000000000000 0.000000000000 0.000000000000
17 0.001696137635 -0.018386152814 0.000000000000
18 0.001696137635 0.000000000000 -0.018386152814
19 0.000000000000 0.004778150449 0.004778150449
20 0.000000000000 0.000000000000 0.018594499649
21 -0.001070996746 0.005966286635 0.001070996746
22 0.001696137635 0.000000000000 0.018386152814
23 0.000000000000 0.004778150449 -0.004778150449
24 0.000000000000 -0.050323889075 0.050323889075
25 -0.001070996746 -0.005966286635 -0.001070996746
26 0.050323889075 -0.050323889075 0.000000000000
27 0.000000000000 -0.010332125465 0.000000000000
28 0.000000000000 0.018594499649 0.000000000000
29 0.001696137635 0.018386152814 0.000000000000
30 -0.001070996746 0.001070996746 0.005966286635
31 0.000000000000 -0.004778150449 0.004778150449
32 0.000000000000 -0.050323889075 -0.050323889075
33 -0.001070996746 -0.005966286635 0.001070996746
34 -0.001070996746 0.001070996746 -0.005966286635
35 0.000000000000 -0.004778150449 -0.004778150449
36 0.005966286635 -0.001070996746 -0.001070996746
37 0.000000000000 0.000000000000 -0.018594499649
38 0.000000000000 -0.018594499649 0.000000000000
39 0.010332125465 0.000000000000 0.000000000000
40 -0.018386152814 0.001696137635 0.000000000000
41 0.000000000000 0.000000000000 0.000000000000
42 0.000000000000 0.001696137635 -0.018386152814
43 0.004778150449 0.000000000000 0.004778150449
44 0.005966286635 -0.001070996746 0.001070996746
45 0.000000000000 0.000000000000 0.018594499649
46 0.000000000000 0.001696137635 0.018386152814
47 0.004778150449 0.000000000000 -0.004778150449
48 -0.018386152814 0.000000000000 0.001696137635
49 0.000000000000 -0.018386152814 0.001696137635
50 0.000000000000 0.000000000000 0.000000000000
51 0.004778150449 0.004778150449 0.000000000000
52 0.064814520821 0.000000000000 0.000000000000
53 0.000000000000 0.064814520821 0.000000000000
54 0.000000000000 0.000000000000 0.064814520821
55 0.003036780154 0.003036780154 0.003036780154
56 -0.018386152814 -0.000000000000 -0.001696137635
57 -0.000000000000 -0.018386152814 -0.001696137635
58 0.000000000000 0.000000000000 -0.064814520821
59 0.003036780154 0.003036780154 -0.003036780154
60 0.005966286635 0.001070996746 -0.001070996746
61 0.000000000000 0.018386152814 0.001696137635
62 0.000000000000 0.018594499649 0.000000000000
63 0.004778150449 -0.004778150449 0.000000000000
64 -0.018386152814 -0.001696137635 -0.000000000000
65 0.000000000000 -0.064814520821 0.000000000000
66 0.000000000000 -0.001696137635 -0.018386152814
67 0.003036780154 -0.003036780154 0.003036780154
68 0.005966286635 0.001070996746 0.001070996746
69 0.000000000000 0.018386152814 -0.001696137635
70 0.000000000000 -0.001696137635 0.018386152814
71 0.003036780154 -0.003036780154 -0.003036780154
72 -0.005966286635 -0.001070996746 -0.001070996746
73 -0.050323889075 0.000000000000 0.050323889075
74 -0.050323889075 0.050323889075 0.000000000000
75 -0.010332125465 0.000000000000 0.000000000000
76 0.018386152814 0.001696137635 0.000000000000
77 0.018594499649 0.000000000000 0.000000000000
78 0.001070996746 -0.001070996746 0.005966286635
79 -0.004778150449 0.000000000000 0.004778150449
80 -0.005966286635 -0.001070996746 0.001070996746
81 -0.050323889075 0.000000000000 -0.050323889075
82 0.001070996746 -0.001070996746 -0.005966286635
83 -0.004778150449 0.000000000000 -0.004778150449
84 0.018386152814 0.000000000000 0.001696137635
85 0.001070996746 0.005966286635 -0.001070996746
86 0.018594499649 0.000000000000 0.000000000000
87 -0.004778150449 0.004778150449 0.000000000000
88 -0.064814520821 0.000000000000 0.000000000000
89 -0.001696137635 -0.018386152814 -0.000000000000
90 -0.001696137635 -0.000000000000 -0.018386152814
91 -0.003036780154 0.003036780154 0.003036780154
92 0.018386152814 0.000000000000 -0.001696137635
93 0.001070996746 0.005966286635 0.001070996746
94 -0.001696137635 0.000000000000 0.018386152814
95 -0.003036780154 0.003036780154 -0.003036780154
96 -0.005966286635 0.001070996746 -0.001070996746
97 0.001070996746 -0.005966286635 -0.001070996746
98 -0.050323889075 -0.050323889075 0.000000000000
99 -0.004778150449 -0.004778150449 0.000000000000
100 0.018386152814 -0.001696137635 0.000000000000
101 -0.001696137635 0.018386152814 0.000000000000
102 0.001070996746 0.001070996746 0.005966286635
103 -0.003036780154 -0.003036780154 0.003036780154
104 -0.005966286635 0.001070996746 0.001070996746
105 0.001070996746 -0.005966286635 0.001070996746
106 0.001070996746 0.001070996746 -0.005966286635
107 -0.003036780154 -0.003036780154 -0.003036780154
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 -0.00218704428837 -0.00218704428837
2 -0.00218704428837 0.00000000000000 -0.00218704428837
3 -0.00218704428837 -0.00218704428837 -0.00000000000000
4 -0.00000000000000 0.00080810515643 -0.00000000000000
5 0.00080810515643 0.00000000000000 -0.00000000000000
6 0.00004654483905 0.00004654483905 -0.00025929103153
7 -0.00000000000000 0.00000000000000 -0.00044902761693
8 -0.00000000000000 -0.00218704428837 0.00218704428837
9 -0.00218704428837 0.00000000000000 0.00218704428837
10 0.00004654483905 0.00004654483905 0.00025929103153
11 -0.00000000000000 0.00000000000000 0.00044902761693
12 -0.00000000000000 0.00000000000000 0.00080810515643
13 0.00004654483905 -0.00025929103153 0.00004654483905
14 0.00080810515643 0.00000000000000 -0.00000000000000
15 -0.00000000000000 -0.00044902761693 -0.00000000000000
16 -0.00000000000000 0.00000000000000 -0.00000000000000
17 -0.00007371306539 0.00079905053515 -0.00000000000000
18 -0.00007371306539 0.00000000000000 0.00079905053515
19 -0.00000000000000 -0.00020765538674 -0.00020765538674
20 -0.00000000000000 0.00000000000000 -0.00080810515643
21 0.00004654483905 -0.00025929103153 -0.00004654483905
22 -0.00007371306539 0.00000000000000 -0.00079905053515
23 -0.00000000000000 -0.00020765538674 0.00020765538674
24 -0.00000000000000 0.00218704428837 -0.00218704428837
25 0.00004654483905 0.00025929103153 0.00004654483905
26 -0.00218704428837 0.00218704428837 -0.00000000000000
27 -0.00000000000000 0.00044902761693 -0.00000000000000
28 -0.00000000000000 -0.00080810515643 -0.00000000000000
29 -0.00007371306539 -0.00079905053515 -0.00000000000000
30 0.00004654483905 -0.00004654483905 -0.00025929103153
31 -0.00000000000000 0.00020765538674 -0.00020765538674
32 -0.00000000000000 0.00218704428837 0.00218704428837
33 0.00004654483905 0.00025929103153 -0.00004654483905
34 0.00004654483905 -0.00004654483905 0.00025929103153
35 -0.00000000000000 0.00020765538674 0.00020765538674
36 -0.00025929103153 0.00004654483905 0.00004654483905
37 -0.00000000000000 0.00000000000000 0.00080810515643
38 -0.00000000000000 0.00080810515643 -0.00000000000000
39 -0.00044902761693 0.00000000000000 -0.00000000000000
40 0.00079905053515 -0.00007371306539 -0.00000000000000
41 -0.00000000000000 0.00000000000000 -0.00000000000000
42 -0.00000000000000 -0.00007371306539 0.00079905053515
43 -0.00020765538674 0.00000000000000 -0.00020765538674
44 -0.00025929103153 0.00004654483905 -0.00004654483905
45 -0.00000000000000 0.00000000000000 -0.00080810515643
46 -0.00000000000000 -0.00007371306539 -0.00079905053515
47 -0.00020765538674 0.00000000000000 0.00020765538674
48 0.00079905053515 0.00000000000000 -0.00007371306539
49 -0.00000000000000 0.00079905053515 -0.00007371306539
50 -0.00000000000000 0.00000000000000 -0.00000000000000
51 -0.00020765538674 -0.00020765538674 -0.00000000000000
52 -0.00281679794961 0.00000000000000 -0.00000000000000
53 -0.00000000000000 -0.00281679794961 -0.00000000000000
54 -0.00000000000000 0.00000000000000 -0.00281679794961
55 -0.00013197653865 -0.00013197653865 -0.00013197653865
56 0.00079905053515 0.00000000000000 0.00007371306539
57 -0.00000000000000 0.00079905053515 0.00007371306539
58 -0.00000000000000 0.00000000000000 0.00281679794961
59 -0.00013197653865 -0.00013197653865 0.00013197653865
60 -0.00025929103153 -0.00004654483905 0.00004654483905
61 -0.00000000000000 -0.00079905053515 -0.00007371306539
62 -0.00000000000000 -0.00080810515643 -0.00000000000000
63 -0.00020765538674 0.00020765538674 -0.00000000000000
64 0.00079905053515 0.00007371306539 -0.00000000000000
65 -0.00000000000000 0.00281679794961 -0.00000000000000
66 -0.00000000000000 0.00007371306539 0.00079905053515
67 -0.00013197653865 0.00013197653865 -0.00013197653865
68 -0.00025929103153 -0.00004654483905 -0.00004654483905
69 -0.00000000000000 -0.00079905053515 0.00007371306539
70 -0.00000000000000 0.00007371306539 -0.00079905053515
71 -0.00013197653865 0.00013197653865 0.00013197653865
72 0.00025929103153 0.00004654483905 0.00004654483905
73 0.00218704428837 0.00000000000000 -0.00218704428837
74 0.00218704428837 -0.00218704428837 -0.00000000000000
75 0.00044902761693 0.00000000000000 -0.00000000000000
76 -0.00079905053515 -0.00007371306539 -0.00000000000000
77 -0.00080810515643 0.00000000000000 -0.00000000000000
78 -0.00004654483905 0.00004654483905 -0.00025929103153
79 0.00020765538674 0.00000000000000 -0.00020765538674
80 0.00025929103153 0.00004654483905 -0.00004654483905
81 0.00218704428837 0.00000000000000 0.00218704428837
82 -0.00004654483905 0.00004654483905 0.00025929103153
83 0.00020765538674 0.00000000000000 0.00020765538674
84 -0.00079905053515 0.00000000000000 -0.00007371306539
85 -0.00004654483905 -0.00025929103153 0.00004654483905
86 -0.00080810515643 0.00000000000000 -0.00000000000000
87 0.00020765538674 -0.00020765538674 -0.00000000000000
88 0.00281679794961 0.00000000000000 -0.00000000000000
89 0.00007371306539 0.00079905053515 -0.00000000000000
90 0.00007371306539 0.00000000000000 0.00079905053515
91 0.00013197653865 -0.00013197653865 -0.00013197653865
92 -0.00079905053515 0.00000000000000 0.00007371306539
93 -0.00004654483905 -0.00025929103153 -0.00004654483905
94 0.00007371306539 0.00000000000000 -0.00079905053515
95 0.00013197653865 -0.00013197653865 0.00013197653865
96 0.00025929103153 -0.00004654483905 0.00004654483905
97 -0.00004654483905 0.00025929103153 0.00004654483905
98 0.00218704428837 0.00218704428837 -0.00000000000000
99 0.00020765538674 0.00020765538674 -0.00000000000000
100 -0.00079905053515 0.00007371306539 -0.00000000000000
101 0.00007371306539 -0.00079905053515 -0.00000000000000
102 -0.00004654483905 -0.00004654483905 -0.00025929103153
103 0.00013197653865 0.00013197653865 -0.00013197653865
104 0.00025929103153 -0.00004654483905 -0.00004654483905
105 -0.00004654483905 0.00025929103153 -0.00004654483905
106 -0.00004654483905 -0.00004654483905 0.00025929103153
107 0.00013197653865 0.00013197653865 0.00013197653865
frms,max,avg= 7.6949759E-04 2.8167979E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.11246232960072 -0.11246232960072
2 -0.11246232960072 0.00000000000000 -0.11246232960072
3 -0.11246232960072 -0.11246232960072 -0.00000000000000
4 -0.00000000000000 0.04155443441997 -0.00000000000000
5 0.04155443441997 0.00000000000000 -0.00000000000000
6 0.00239343165474 0.00239343165474 -0.01333327980849
7 -0.00000000000000 0.00000000000000 -0.02308992649269
8 -0.00000000000000 -0.11246232960072 0.11246232960072
9 -0.11246232960072 0.00000000000000 0.11246232960072
10 0.00239343165474 0.00239343165474 0.01333327980849
11 -0.00000000000000 0.00000000000000 0.02308992649269
12 -0.00000000000000 0.00000000000000 0.04155443441997
13 0.00239343165474 -0.01333327980849 0.00239343165474
14 0.04155443441997 0.00000000000000 -0.00000000000000
15 -0.00000000000000 -0.02308992649269 -0.00000000000000
16 -0.00000000000000 0.00000000000000 -0.00000000000000
17 -0.00379047790669 0.04108882711218 -0.00000000000000
18 -0.00379047790669 0.00000000000000 0.04108882711218
19 -0.00000000000000 -0.01067806841928 -0.01067806841928
20 -0.00000000000000 0.00000000000000 -0.04155443441997
21 0.00239343165474 -0.01333327980849 -0.00239343165474
22 -0.00379047790669 0.00000000000000 -0.04108882711218
23 -0.00000000000000 -0.01067806841928 0.01067806841928
24 -0.00000000000000 0.11246232960072 -0.11246232960072
25 0.00239343165474 0.01333327980849 0.00239343165474
26 -0.11246232960072 0.11246232960072 -0.00000000000000
27 -0.00000000000000 0.02308992649269 -0.00000000000000
28 -0.00000000000000 -0.04155443441997 -0.00000000000000
29 -0.00379047790669 -0.04108882711218 -0.00000000000000
30 0.00239343165474 -0.00239343165474 -0.01333327980849
31 -0.00000000000000 0.01067806841928 -0.01067806841928
32 -0.00000000000000 0.11246232960072 0.11246232960072
33 0.00239343165474 0.01333327980849 -0.00239343165474
34 0.00239343165474 -0.00239343165474 0.01333327980849
35 -0.00000000000000 0.01067806841928 0.01067806841928
36 -0.01333327980849 0.00239343165474 0.00239343165474
37 -0.00000000000000 0.00000000000000 0.04155443441997
38 -0.00000000000000 0.04155443441997 -0.00000000000000
39 -0.02308992649269 0.00000000000000 -0.00000000000000
40 0.04108882711218 -0.00379047790669 -0.00000000000000
41 -0.00000000000000 0.00000000000000 -0.00000000000000
42 -0.00000000000000 -0.00379047790669 0.04108882711218
43 -0.01067806841928 0.00000000000000 -0.01067806841928
44 -0.01333327980849 0.00239343165474 -0.00239343165474
45 -0.00000000000000 0.00000000000000 -0.04155443441997
46 -0.00000000000000 -0.00379047790669 -0.04108882711218
47 -0.01067806841928 0.00000000000000 0.01067806841928
48 0.04108882711218 0.00000000000000 -0.00379047790669
49 -0.00000000000000 0.04108882711218 -0.00379047790669
50 -0.00000000000000 0.00000000000000 -0.00000000000000
51 -0.01067806841928 -0.01067806841928 -0.00000000000000
52 -0.14484556216469 0.00000000000000 -0.00000000000000
53 -0.00000000000000 -0.14484556216469 -0.00000000000000
54 -0.00000000000000 0.00000000000000 -0.14484556216469
55 -0.00678650591014 -0.00678650591014 -0.00678650591014
56 0.04108882711218 0.00000000000000 0.00379047790669
57 -0.00000000000000 0.04108882711218 0.00379047790669
58 -0.00000000000000 0.00000000000000 0.14484556216469
59 -0.00678650591014 -0.00678650591014 0.00678650591014
60 -0.01333327980849 -0.00239343165474 0.00239343165474
61 -0.00000000000000 -0.04108882711218 -0.00379047790669
62 -0.00000000000000 -0.04155443441997 -0.00000000000000
63 -0.01067806841928 0.01067806841928 -0.00000000000000
64 0.04108882711218 0.00379047790669 -0.00000000000000
65 -0.00000000000000 0.14484556216469 -0.00000000000000
66 -0.00000000000000 0.00379047790669 0.04108882711218
67 -0.00678650591014 0.00678650591014 -0.00678650591014
68 -0.01333327980849 -0.00239343165474 -0.00239343165474
69 -0.00000000000000 -0.04108882711218 0.00379047790669
70 -0.00000000000000 0.00379047790669 -0.04108882711218
71 -0.00678650591014 0.00678650591014 0.00678650591014
72 0.01333327980849 0.00239343165474 0.00239343165474
73 0.11246232960072 0.00000000000000 -0.11246232960072
74 0.11246232960072 -0.11246232960072 -0.00000000000000
75 0.02308992649269 0.00000000000000 -0.00000000000000
76 -0.04108882711218 -0.00379047790669 -0.00000000000000
77 -0.04155443441997 0.00000000000000 -0.00000000000000
78 -0.00239343165474 0.00239343165474 -0.01333327980849
79 0.01067806841928 0.00000000000000 -0.01067806841928
80 0.01333327980849 0.00239343165474 -0.00239343165474
81 0.11246232960072 0.00000000000000 0.11246232960072
82 -0.00239343165474 0.00239343165474 0.01333327980849
83 0.01067806841928 0.00000000000000 0.01067806841928
84 -0.04108882711218 0.00000000000000 -0.00379047790669
85 -0.00239343165474 -0.01333327980849 0.00239343165474
86 -0.04155443441997 0.00000000000000 -0.00000000000000
87 0.01067806841928 -0.01067806841928 -0.00000000000000
88 0.14484556216469 0.00000000000000 -0.00000000000000
89 0.00379047790669 0.04108882711218 -0.00000000000000
90 0.00379047790669 0.00000000000000 0.04108882711218
91 0.00678650591014 -0.00678650591014 -0.00678650591014
92 -0.04108882711218 0.00000000000000 0.00379047790669
93 -0.00239343165474 -0.01333327980849 -0.00239343165474
94 0.00379047790669 0.00000000000000 -0.04108882711218
95 0.00678650591014 -0.00678650591014 0.00678650591014
96 0.01333327980849 -0.00239343165474 0.00239343165474
97 -0.00239343165474 0.01333327980849 0.00239343165474
98 0.11246232960072 0.11246232960072 -0.00000000000000
99 0.01067806841928 0.01067806841928 -0.00000000000000
100 -0.04108882711218 0.00379047790669 -0.00000000000000
101 0.00379047790669 -0.04108882711218 -0.00000000000000
102 -0.00239343165474 -0.00239343165474 -0.01333327980849
103 0.00678650591014 0.00678650591014 -0.00678650591014
104 0.01333327980849 -0.00239343165474 -0.00239343165474
105 -0.00239343165474 0.01333327980849 -0.00239343165474
106 -0.00239343165474 -0.00239343165474 0.01333327980849
107 0.00678650591014 0.00678650591014 0.00678650591014
frms,max,avg= 3.9569154E-02 1.4484556E-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 -0.06059 -0.02649
-0.02649 -0.02627 -0.02627 -0.02627 -0.02601 -0.02601 -0.02601 -0.02597
-0.02597 -0.02597 -0.02317 -0.01973 -0.01945 -0.01945 -0.01945 -0.01774
-0.01774 -0.01774 -0.01160 -0.00355 -0.00305 -0.00305 0.00332 0.00332
0.00332 0.00389 0.00488 0.00488 0.00731 0.00731 0.00731 0.00810
0.00810 0.00810 0.00831 0.00892 0.00892 0.00892 0.00918 0.00918
0.00927 0.00927 0.00927 0.00953 0.00953 0.00953 0.00971 0.00971
0.00971 0.00984 0.00984 0.01344 0.01344 0.01344 0.01841 0.02235
0.02235 0.02235 0.02264 0.02264 0.02277 0.02306 0.02306 0.02306
0.02356 0.02397 0.02407 0.02407 0.02474 0.02474 0.02474 0.02476
0.02476 0.02887 0.02887 0.02887 0.02889 0.02889 0.02889 0.02924
0.03025 0.03025 0.03025 0.03028 0.03028 0.03327 0.03327 0.03327
0.03338 0.03338 0.03338 0.03364 0.03364 0.03364 0.03389 0.03389
0.03389 0.03447 0.03447 0.03447 0.03490 0.03490 0.03505 0.03505
0.03505 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 0.04123 0.04123
0.04312 0.04312 0.04350 0.04350 0.04350 0.04400 0.04400 0.04400
0.04401 0.04426 0.04430 0.04430 0.04430 0.04451 0.04451 0.04451
0.04464 0.04464 0.04514 0.04514 0.04514 0.04985 0.04985 0.04985
0.05288 0.05779 0.05779 0.05779 0.05830 0.05830 0.05830 0.05903
0.05916 0.05953 0.05953 0.05953 0.05991 0.05991 0.06053 0.06100
0.06100 0.06118 0.06118 0.06118 0.06162 0.06162 0.06188 0.06188
0.06188 0.06212 0.06212 0.06212 0.06430 0.06430 0.06430 0.06623
0.06687 0.06687 0.06687 0.06731 0.06731 0.06741 0.06741 0.06741
0.06742 0.06742 0.06742 0.06744 0.06768 0.06768 0.06768 0.06867
0.06867 0.06867 0.06903 0.06903 0.06903 0.06989 0.06989 0.07082
0.07082 0.07082 0.07096 0.07096 0.07096 0.07142 0.07142 0.07179
0.07187 0.07187 0.07187 0.07220 0.07220 0.07220 0.07281 0.07281
0.07281 0.07624 0.07624 0.07624 0.07779 0.07779 0.07871 0.08355
0.08355 0.08355 0.08778 0.08778 0.08803 0.08803 0.08803 0.08821
0.08821 0.08821 0.08841 0.08841 0.08841 0.08929 0.08929 0.08929
0.08931 0.09001 0.09001 0.09001 0.09019 0.09019 0.09080 0.09080
0.09080 0.09104 0.09104 0.09142 0.09142 0.09142 0.09147 0.09238
0.09238 0.09238 0.09348 0.09348 0.09348 0.09676 0.09676 0.09676
0.09767 0.09767 0.10155 0.10155 0.10177 0.10177 0.10177 0.10203
0.10203 0.10203 0.10233 0.10233 0.10233 0.10283 0.10283 0.10283
0.10289 0.10304 0.10304 0.10304 0.10360 0.10360 0.10360 0.10401
0.10401 0.10401 0.10454 0.10454 0.10454 0.10478 0.10499 0.10499
0.10499 0.10537 0.10537 0.10537 0.10642 0.10642 0.10642 0.10663
0.10663 0.10663 0.10700 0.10713 0.10713 0.10735 0.10735 0.10735
0.10790 0.10790 0.10796 0.10796 0.10796 0.10796 0.10821 0.10821
0.10821 0.10859 0.10859 0.10859 0.10955 0.10955 0.10955 0.10994
0.10994 0.10994 0.10997 0.10997 0.10997 0.11004 0.11004 0.11031
0.11031 0.11031 0.11046 0.11048 0.11048 0.11048 0.11105 0.11105
0.11159 0.11159 0.11159 0.11196 0.11296 0.11296 0.11296 0.11489
0.11552 0.11552 0.11552 0.11690 0.11690 0.11690 0.11749 0.11749
0.11801 0.11846 0.11846 0.11846 0.11908 0.11908 0.11908 0.11952
0.11953 0.11953 0.11953 0.12860 0.12860 0.13503 0.13503 0.13503
0.13526 0.13559 0.13559 0.13559 0.13702 0.13702 0.13702 0.13860
0.13860 0.14212 0.14212 0.14331 0.14331 0.14331 0.14572 0.14572
0.14583 0.14583 0.14583 0.14594 0.14594 0.14594 0.14625 0.14635
0.14635 0.14635 0.14645 0.14645 0.14679 0.14679 0.14679 0.14695
0.14695 0.14695 0.14721 0.14757 0.14757 0.14757 0.14862 0.14871
0.14871 0.14902 0.14902 0.14902 0.15091 0.15091 0.15091 0.15091
0.15091 0.15145 0.15145 0.15145 0.15179 0.15232 0.15232 0.15251
0.15251 0.15251 0.15320 0.15560 0.15934 0.15941 0.15941 0.15941
0.15942 0.15942 0.15942 0.15963 0.15963 0.15963 0.15977 0.15977
0.15985 0.15985 0.15985 0.15996 0.15996 0.15996 0.16047 0.16047
0.16047 0.16120 0.16120 0.16120 0.16148 0.16148 0.16176 0.16176
0.16176 0.16241 0.16241 0.16241 0.16285 0.16420 0.16420 0.16465
0.16465 0.16490 0.16490 0.16490 0.16508 0.16508 0.16508 0.16631
0.16631 0.16631 0.16636 0.16636 0.16636 0.16834 0.16834 0.16834
0.17105 0.17105 0.17121 0.17121 0.17121 0.17131 0.17131 0.17142
0.17142 0.17142 0.17327 0.17435 0.17435 0.17435 0.17540 0.17610
0.17610 0.17610 0.17660 0.17660 0.17772 0.17772 0.17772 0.17831
0.17931 0.17931 0.17931 0.18657 0.18657 0.18694 0.18694 0.18694
0.18851 0.18957 0.18957 0.19099 0.19099 0.19099 0.19106 0.19106
0.19154 0.19154 0.19154 0.19161 0.19161 0.19161 0.19168 0.19168
0.19168 0.19185 0.19203 0.19240 0.19240 0.19240 0.20055 0.20055
0.20055 0.20347 0.20347 0.20347 0.20378 0.20378 0.20378 0.20379
0.20386 0.20386 0.20461 0.20461 0.20461 0.20491 0.20491 0.20507
0.25965 0.25965 0.25965 0.26163 0.26163 0.26483 0.26492 0.26492
0.26492 0.26505 0.26505 0.26508 0.26508 0.26508 0.26539 0.26539
0.26539 0.26574 0.26574 0.26574 0.26673 0.26673 0.26673 0.27209
0.28844 0.28844 0.28844 0.29007 0.29007 0.29186 0.29186 0.29186
0.29195 0.29205 0.29205 0.29205 0.29206 0.29206 0.29217 0.29217
0.29217 0.29349 0.29349 0.29349 0.29454 0.29454 0.29454 0.29862
0.30311 0.30311 0.30311 0.35593 0.35593 0.35593 0.35868 0.35868
0.35986 0.35986 0.35986 0.36049 0.36049 0.36049 0.37066 0.42381
0.42416 0.42527 0.42659 0.42781 0.42803 0.42816 0.42848 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
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2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
1.98238 1.98238 1.98238 1.95331 1.95331 1.78786 1.77917 1.77917
1.77917 1.76670 1.76670 1.76360 1.76360 1.76360 1.72824 1.72824
1.72824 1.68471 1.68471 1.68471 1.53042 1.53042 1.53042 0.36576
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 = 9.34732584922019E+02
Hartree energy = 3.97117611068139E+02
XC energy = -6.00100111722649E+02
Ewald energy = -3.84643798526633E+03
PspCore energy = 4.02721992739892E+02
Loc. psp. energy= -1.38269029988088E+03
Spherical terms = 4.43001155293512E+02
>>>>> Internal E= -3.65165505284629E+03
-kT*entropy = -3.27138426340459E-02
>>>>>>>>> Etotal= -3.65168776668893E+03
"Double-counting" decomposition of free energy:
Band energy = 1.19675989981671E+02
Ewald energy = -3.84643798526633E+03
PspCore energy = 4.02721992739892E+02
Dble-C XC-energy= -2.60585247560461E+02
Spherical terms = -6.69540610119424E+01
>>>>> Internal E= -3.65157931111717E+03
-kT*entropy = -3.27138426340459E-02
>>>> Etotal (DC)= -3.65161202495980E+03
>Total energy in eV = -9.93674775562386E+04
>Total DC energy in eV = -9.93654165189730E+04
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.25491878E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.25491878E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.25491878E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.5461E+01 GPa]
- sigma(1 1)= -1.54605022E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.54605022E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.54605022E+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 -3.6516120250E+03
fcart -3.4704602250E-20 -2.1870442884E-03 -2.1870442884E-03
-2.1870442884E-03 2.4065235137E-20 -2.1870442884E-03
-2.1870442884E-03 -2.1870442884E-03 -1.4185822818E-20
-3.4704602250E-20 8.0810515643E-04 -1.4185822818E-20
8.0810515643E-04 2.4065235137E-20 -1.4185822818E-20
4.6544839047E-05 4.6544839047E-05 -2.5929103153E-04
-3.4704602250E-20 2.4065235137E-20 -4.4902761693E-04
-3.4704602250E-20 -2.1870442884E-03 2.1870442884E-03
-2.1870442884E-03 2.4065235137E-20 2.1870442884E-03
4.6544839047E-05 4.6544839047E-05 2.5929103153E-04
-3.4704602250E-20 2.4065235137E-20 4.4902761693E-04
-3.4704602250E-20 2.4065235137E-20 8.0810515643E-04
4.6544839047E-05 -2.5929103153E-04 4.6544839047E-05
8.0810515643E-04 2.4065235137E-20 -1.4185822818E-20
-3.4704602250E-20 -4.4902761693E-04 -1.4185822818E-20
-3.4704602250E-20 2.4065235137E-20 -1.4185822818E-20
-7.3713065392E-05 7.9905053515E-04 -1.4185822818E-20
-7.3713065392E-05 2.4065235137E-20 7.9905053515E-04
-3.4704602250E-20 -2.0765538674E-04 -2.0765538674E-04
-3.4704602250E-20 2.4065235137E-20 -8.0810515643E-04
4.6544839047E-05 -2.5929103153E-04 -4.6544839047E-05
-7.3713065392E-05 2.4065235137E-20 -7.9905053515E-04
-3.4704602250E-20 -2.0765538674E-04 2.0765538674E-04
-3.4704602250E-20 2.1870442884E-03 -2.1870442884E-03
4.6544839047E-05 2.5929103153E-04 4.6544839047E-05
-2.1870442884E-03 2.1870442884E-03 -1.4185822818E-20
-3.4704602250E-20 4.4902761693E-04 -1.4185822818E-20
-3.4704602250E-20 -8.0810515643E-04 -1.4185822818E-20
-7.3713065392E-05 -7.9905053515E-04 -1.4185822818E-20
4.6544839047E-05 -4.6544839047E-05 -2.5929103153E-04
-3.4704602250E-20 2.0765538674E-04 -2.0765538674E-04
-3.4704602250E-20 2.1870442884E-03 2.1870442884E-03
4.6544839047E-05 2.5929103153E-04 -4.6544839047E-05
4.6544839047E-05 -4.6544839047E-05 2.5929103153E-04
-3.4704602250E-20 2.0765538674E-04 2.0765538674E-04
-2.5929103153E-04 4.6544839047E-05 4.6544839047E-05
-3.4704602250E-20 2.4065235137E-20 8.0810515643E-04
-3.4704602250E-20 8.0810515643E-04 -1.4185822818E-20
-4.4902761693E-04 2.4065235137E-20 -1.4185822818E-20
7.9905053515E-04 -7.3713065392E-05 -1.4185822818E-20
-3.4704602250E-20 2.4065235137E-20 -1.4185822818E-20
-3.4704602250E-20 -7.3713065392E-05 7.9905053515E-04
-2.0765538674E-04 2.4065235137E-20 -2.0765538674E-04
-2.5929103153E-04 4.6544839047E-05 -4.6544839047E-05
-3.4704602250E-20 2.4065235137E-20 -8.0810515643E-04
-3.4704602250E-20 -7.3713065392E-05 -7.9905053515E-04
-2.0765538674E-04 2.4065235137E-20 2.0765538674E-04
7.9905053515E-04 2.4065235137E-20 -7.3713065392E-05
-3.4704602250E-20 7.9905053515E-04 -7.3713065392E-05
-3.4704602250E-20 2.4065235137E-20 -1.4185822818E-20
-2.0765538674E-04 -2.0765538674E-04 -1.4185822818E-20
-2.8167979496E-03 2.4065235137E-20 -1.4185822818E-20
-3.4704602250E-20 -2.8167979496E-03 -1.4185822818E-20
-3.4704602250E-20 2.4065235137E-20 -2.8167979496E-03
-1.3197653865E-04 -1.3197653865E-04 -1.3197653865E-04
7.9905053515E-04 2.4065235137E-20 7.3713065392E-05
-3.4704602250E-20 7.9905053515E-04 7.3713065392E-05
-3.4704602250E-20 2.4065235137E-20 2.8167979496E-03
-1.3197653865E-04 -1.3197653865E-04 1.3197653865E-04
-2.5929103153E-04 -4.6544839047E-05 4.6544839047E-05
-3.4704602250E-20 -7.9905053515E-04 -7.3713065392E-05
-3.4704602250E-20 -8.0810515643E-04 -1.4185822818E-20
-2.0765538674E-04 2.0765538674E-04 -1.4185822818E-20
7.9905053515E-04 7.3713065392E-05 -1.4185822818E-20
-3.4704602250E-20 2.8167979496E-03 -1.4185822818E-20
-3.4704602250E-20 7.3713065392E-05 7.9905053515E-04
-1.3197653865E-04 1.3197653865E-04 -1.3197653865E-04
-2.5929103153E-04 -4.6544839047E-05 -4.6544839047E-05
-3.4704602250E-20 -7.9905053515E-04 7.3713065392E-05
-3.4704602250E-20 7.3713065392E-05 -7.9905053515E-04
-1.3197653865E-04 1.3197653865E-04 1.3197653865E-04
2.5929103153E-04 4.6544839047E-05 4.6544839047E-05
2.1870442884E-03 2.4065235137E-20 -2.1870442884E-03
2.1870442884E-03 -2.1870442884E-03 -1.4185822818E-20
4.4902761693E-04 2.4065235137E-20 -1.4185822818E-20
-7.9905053515E-04 -7.3713065392E-05 -1.4185822818E-20
-8.0810515643E-04 2.4065235137E-20 -1.4185822818E-20
-4.6544839047E-05 4.6544839047E-05 -2.5929103153E-04
2.0765538674E-04 2.4065235137E-20 -2.0765538674E-04
2.5929103153E-04 4.6544839047E-05 -4.6544839047E-05
2.1870442884E-03 2.4065235137E-20 2.1870442884E-03
-4.6544839047E-05 4.6544839047E-05 2.5929103153E-04
2.0765538674E-04 2.4065235137E-20 2.0765538674E-04
-7.9905053515E-04 2.4065235137E-20 -7.3713065392E-05
-4.6544839047E-05 -2.5929103153E-04 4.6544839047E-05
-8.0810515643E-04 2.4065235137E-20 -1.4185822818E-20
2.0765538674E-04 -2.0765538674E-04 -1.4185822818E-20
2.8167979496E-03 2.4065235137E-20 -1.4185822818E-20
7.3713065392E-05 7.9905053515E-04 -1.4185822818E-20
7.3713065392E-05 2.4065235137E-20 7.9905053515E-04
1.3197653865E-04 -1.3197653865E-04 -1.3197653865E-04
-7.9905053515E-04 2.4065235137E-20 7.3713065392E-05
-4.6544839047E-05 -2.5929103153E-04 -4.6544839047E-05
7.3713065392E-05 2.4065235137E-20 -7.9905053515E-04
1.3197653865E-04 -1.3197653865E-04 1.3197653865E-04
2.5929103153E-04 -4.6544839047E-05 4.6544839047E-05
-4.6544839047E-05 2.5929103153E-04 4.6544839047E-05
2.1870442884E-03 2.1870442884E-03 -1.4185822818E-20
2.0765538674E-04 2.0765538674E-04 -1.4185822818E-20
-7.9905053515E-04 7.3713065392E-05 -1.4185822818E-20
7.3713065392E-05 -7.9905053515E-04 -1.4185822818E-20
-4.6544839047E-05 -4.6544839047E-05 -2.5929103153E-04
1.3197653865E-04 1.3197653865E-04 -1.3197653865E-04
2.5929103153E-04 -4.6544839047E-05 -4.6544839047E-05
-4.6544839047E-05 2.5929103153E-04 -4.6544839047E-05
-4.6544839047E-05 -4.6544839047E-05 2.5929103153E-04
1.3197653865E-04 1.3197653865E-04 1.3197653865E-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 16
- 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
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1.728239 1.728239 1.728239 1.684714 1.684714 1.684714
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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 -5.2549187765E-04 -5.2549187765E-04 -5.2549187765E-04
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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
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1 1 1 1 1 1 1
useylm 1
wfoptalg 14
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1.5347005511E+01 7.6629944895E+00 7.6629944895E+00
1.5349589536E+01 1.1505000000E+01 1.9178921703E+01
1.9191050460E+01 7.6424419993E+00 1.9191050460E+01
1.9178921703E+01 1.1505000000E+01 1.5349589536E+01
1.5347005511E+01 7.6629944895E+00 1.5347005511E+01
1.5367558001E+01 1.9191050460E+01 3.8189495400E+00
1.9191050460E+01 1.5367558001E+01 3.8189495400E+00
1.9253365315E+01 1.9253365315E+01 0.0000000000E+00
1.5344439199E+01 1.5344439199E+01 0.0000000000E+00
1.5349589536E+01 1.9178921703E+01 1.1505000000E+01
1.9178921703E+01 1.5349589536E+01 1.1505000000E+01
1.9191050460E+01 1.9191050460E+01 7.6424419993E+00
1.5347005511E+01 1.5347005511E+01 7.6629944895E+00
1.5367558001E+01 1.9191050460E+01 1.9191050460E+01
1.9191050460E+01 1.5367558001E+01 1.9191050460E+01
1.9191050460E+01 1.9191050460E+01 1.5367558001E+01
1.5347005511E+01 1.5347005511E+01 1.5347005511E+01
xred 0.0000000000E+00 1.6326095981E-01 1.6326095981E-01
1.6326095981E-01 0.0000000000E+00 1.6326095981E-01
1.6326095981E-01 1.6326095981E-01 0.0000000000E+00
0.0000000000E+00 1.6641506689E-01 5.0000000000E-01
1.6641506689E-01 0.0000000000E+00 5.0000000000E-01
1.6596912386E-01 1.6596912386E-01 3.3213568011E-01
0.0000000000E+00 0.0000000000E+00 3.3251308046E-01
0.0000000000E+00 1.6326095981E-01 8.3673904019E-01
1.6326095981E-01 0.0000000000E+00 8.3673904019E-01
1.6596912386E-01 1.6596912386E-01 6.6786431989E-01
0.0000000000E+00 0.0000000000E+00 6.6748691954E-01
0.0000000000E+00 5.0000000000E-01 1.6641506689E-01
1.6596912386E-01 3.3213568011E-01 1.6596912386E-01
1.6641506689E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 3.3251308046E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
1.6649623194E-01 3.3291657817E-01 5.0000000000E-01
1.6649623194E-01 5.0000000000E-01 3.3291657817E-01
0.0000000000E+00 3.3314040855E-01 3.3314040855E-01
0.0000000000E+00 5.0000000000E-01 8.3358493311E-01
1.6596912386E-01 3.3213568011E-01 8.3403087614E-01
1.6649623194E-01 5.0000000000E-01 6.6708342183E-01
0.0000000000E+00 3.3314040855E-01 6.6685959145E-01
0.0000000000E+00 8.3673904019E-01 1.6326095981E-01
1.6596912386E-01 6.6786431989E-01 1.6596912386E-01
1.6326095981E-01 8.3673904019E-01 0.0000000000E+00
0.0000000000E+00 6.6748691954E-01 0.0000000000E+00
0.0000000000E+00 8.3358493311E-01 5.0000000000E-01
1.6649623194E-01 6.6708342183E-01 5.0000000000E-01
1.6596912386E-01 8.3403087614E-01 3.3213568011E-01
0.0000000000E+00 6.6685959145E-01 3.3314040855E-01
0.0000000000E+00 8.3673904019E-01 8.3673904019E-01
1.6596912386E-01 6.6786431989E-01 8.3403087614E-01
1.6596912386E-01 8.3403087614E-01 6.6786431989E-01
0.0000000000E+00 6.6685959145E-01 6.6685959145E-01
3.3213568011E-01 1.6596912386E-01 1.6596912386E-01
5.0000000000E-01 0.0000000000E+00 1.6641506689E-01
5.0000000000E-01 1.6641506689E-01 0.0000000000E+00
3.3251308046E-01 0.0000000000E+00 0.0000000000E+00
3.3291657817E-01 1.6649623194E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 1.6649623194E-01 3.3291657817E-01
3.3314040855E-01 0.0000000000E+00 3.3314040855E-01
3.3213568011E-01 1.6596912386E-01 8.3403087614E-01
5.0000000000E-01 0.0000000000E+00 8.3358493311E-01
5.0000000000E-01 1.6649623194E-01 6.6708342183E-01
3.3314040855E-01 0.0000000000E+00 6.6685959145E-01
3.3291657817E-01 5.0000000000E-01 1.6649623194E-01
5.0000000000E-01 3.3291657817E-01 1.6649623194E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
3.3314040855E-01 3.3314040855E-01 0.0000000000E+00
3.3316116420E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 3.3316116420E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 3.3316116420E-01
3.3302887829E-01 3.3302887829E-01 3.3302887829E-01
3.3291657817E-01 5.0000000000E-01 8.3350376806E-01
5.0000000000E-01 3.3291657817E-01 8.3350376806E-01
5.0000000000E-01 5.0000000000E-01 6.6683883580E-01
3.3302887829E-01 3.3302887829E-01 6.6697112171E-01
3.3213568011E-01 8.3403087614E-01 1.6596912386E-01
5.0000000000E-01 6.6708342183E-01 1.6649623194E-01
5.0000000000E-01 8.3358493311E-01 0.0000000000E+00
3.3314040855E-01 6.6685959145E-01 0.0000000000E+00
3.3291657817E-01 8.3350376806E-01 5.0000000000E-01
5.0000000000E-01 6.6683883580E-01 5.0000000000E-01
5.0000000000E-01 8.3350376806E-01 3.3291657817E-01
3.3302887829E-01 6.6697112171E-01 3.3302887829E-01
3.3213568011E-01 8.3403087614E-01 8.3403087614E-01
5.0000000000E-01 6.6708342183E-01 8.3350376806E-01
5.0000000000E-01 8.3350376806E-01 6.6708342183E-01
3.3302887829E-01 6.6697112171E-01 6.6697112171E-01
6.6786431989E-01 1.6596912386E-01 1.6596912386E-01
8.3673904019E-01 0.0000000000E+00 1.6326095981E-01
8.3673904019E-01 1.6326095981E-01 0.0000000000E+00
6.6748691954E-01 0.0000000000E+00 0.0000000000E+00
6.6708342183E-01 1.6649623194E-01 5.0000000000E-01
8.3358493311E-01 0.0000000000E+00 5.0000000000E-01
8.3403087614E-01 1.6596912386E-01 3.3213568011E-01
6.6685959145E-01 0.0000000000E+00 3.3314040855E-01
6.6786431989E-01 1.6596912386E-01 8.3403087614E-01
8.3673904019E-01 0.0000000000E+00 8.3673904019E-01
8.3403087614E-01 1.6596912386E-01 6.6786431989E-01
6.6685959145E-01 0.0000000000E+00 6.6685959145E-01
6.6708342183E-01 5.0000000000E-01 1.6649623194E-01
8.3403087614E-01 3.3213568011E-01 1.6596912386E-01
8.3358493311E-01 5.0000000000E-01 0.0000000000E+00
6.6685959145E-01 3.3314040855E-01 0.0000000000E+00
6.6683883580E-01 5.0000000000E-01 5.0000000000E-01
8.3350376806E-01 3.3291657817E-01 5.0000000000E-01
8.3350376806E-01 5.0000000000E-01 3.3291657817E-01
6.6697112171E-01 3.3302887829E-01 3.3302887829E-01
6.6708342183E-01 5.0000000000E-01 8.3350376806E-01
8.3403087614E-01 3.3213568011E-01 8.3403087614E-01
8.3350376806E-01 5.0000000000E-01 6.6708342183E-01
6.6697112171E-01 3.3302887829E-01 6.6697112171E-01
6.6786431989E-01 8.3403087614E-01 1.6596912386E-01
8.3403087614E-01 6.6786431989E-01 1.6596912386E-01
8.3673904019E-01 8.3673904019E-01 0.0000000000E+00
6.6685959145E-01 6.6685959145E-01 0.0000000000E+00
6.6708342183E-01 8.3350376806E-01 5.0000000000E-01
8.3350376806E-01 6.6708342183E-01 5.0000000000E-01
8.3403087614E-01 8.3403087614E-01 3.3213568011E-01
6.6697112171E-01 6.6697112171E-01 3.3302887829E-01
6.6786431989E-01 8.3403087614E-01 8.3403087614E-01
8.3403087614E-01 6.6786431989E-01 8.3403087614E-01
8.3403087614E-01 8.3403087614E-01 6.6786431989E-01
6.6697112171E-01 6.6697112171E-01 6.6697112171E-01
znucl 79.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment : PAW calculations. Strong suggestion to cite this paper.
-
- [2] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment : in case LOBPCG algorithm is used (wfoptalg=4/14).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xue, A.Zhou, J.W.Zwanziger.
- Comment : the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/about/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
-
- [4] ABINIT : First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment : the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
-
- [5] A brief introduction to the ABINIT software package.
- Z. Kristallogr. 220, 558-562 (2005).
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
- Comment : the second generic paper describing the ABINIT project. Note that this paper
- should be cited especially if you are using the GW part of ABINIT, as several authors
- of this part are not in the list of authors of the first or third paper.
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
- the licence allows the authors to put it on the Web).
-
- Proc. 0 individual time (sec): cpu= 141.9 wall= 142.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9082.0 wall= 9119.9
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