projects
/
physik
/
posic.git
/ commitdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
| commitdiff |
tree
raw
|
patch
|
inline
| side by side (parent:
31a82cd
)
total energies printed out too
author
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Thu, 10 Sep 2009 06:34:25 +0000
(08:34 +0200)
committer
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Thu, 10 Sep 2009 06:34:25 +0000
(08:34 +0200)
vasp_tools/e_coh
patch
|
blob
|
history
diff --git
a/vasp_tools/e_coh
b/vasp_tools/e_coh
index
6d8a107
..
44adfd9
100755
(executable)
--- a/
vasp_tools/e_coh
+++ b/
vasp_tools/e_coh
@@
-65,9
+65,9
@@
echo " Si correction: $free_si eV, C correction: $free_c eV"
echo $energy $total | \
awk '{ print " total e: " $1 " eV, per atom: " $1/$2 " eV"}'
echo "$energy $sicnt $ccnt $free_si $free_c" | \
echo $energy $total | \
awk '{ print " total e: " $1 " eV, per atom: " $1/$2 " eV"}'
echo "$energy $sicnt $ccnt $free_si $free_c" | \
- awk '{ print " cohesive energy (Si and C): " ($1-$2*$4-$3*$5)/($2+$3) " eV" }'
+ awk '{ print " cohesive energy (Si and C): " ($1-$2*$4-$3*$5)/($2+$3) " eV
, " $1-$2*$4-$3*$5 " eV
" }'
echo "$energy $sicnt $free_c" | \
echo "$energy $sicnt $free_c" | \
- awk '{ print " cohesive energy (C only): " ($1-$2*$3)/$2 " eV" }'
+ awk '{ print " cohesive energy (C only): " ($1-$2*$3)/$2 " eV
, " $1-$2*$3 " eV
" }'
#echo "$energy $total $free_si_250" | \
# awk '{ print " cohesive energy (Si only 250): " ($1-$2*$3)/$2 " eV" }'
#echo "$energy $sicnt $free_c_650" | \
#echo "$energy $total $free_si_250" | \
# awk '{ print " cohesive energy (Si only 250): " ($1-$2*$3)/$2 " eV" }'
#echo "$energy $sicnt $free_c_650" | \