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updating pwgui input-file examples 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7659 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kokalj 2011-04-06 10:14:11 +00:00
parent 5a08b23613
commit 31014a6e00
1 changed files with 0 additions and 11 deletions
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11
GUI/PWgui/examples/pw/occupations+neb.pw.inp → GUI/PWgui/examples/pw/occupations.pw.inp
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@ -2,7 +2,6 @@
&CONTROL
title = 'band structure of Al' ,
calculation = 'neb' ,
restart_mode = 'from_scratch' ,
outdir = '/home/giannozz/tmp/' ,
pseudo_dir = '/home/giannozz/New-sesame/pseudo/' ,
@ -21,18 +20,10 @@
/
&ELECTRONS
/
&IONS
CI_scheme = 'manual' ,
/
ATOMIC_SPECIES
Al 26.98000 Al.vbc.UPF
ATOMIC_POSITIONS alat
first_image
Al 0.000000000 0.000000000 0.000000000
intermediate_image
Al 0.050000000 0.050000000 0.050000000
last_image
Al 0.100000000 0.100000000 0.100000000
K_POINTS tpiba
28
0.000000000 0.000000000 0.000000000 1.000000000
@ -63,8 +54,6 @@ K_POINTS tpiba
0.300000000 0.300000000 0.300000000 1.000000000
0.400000000 0.400000000 0.400000000 1.000000000
0.500000000 0.500000000 0.500000000 1.000000000
CLIMBING_IMAGES
3, 5, 7
OCCUPATIONS
2 2 2 2 2 2 2 2 2 2
2 2 1 1 0 0 0