projects
/
physik
/
posic.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
added s2xyz tools
[physik/posic.git]
/
calc_delta_e
diff --git
a/calc_delta_e
b/calc_delta_e
index
6a97cc5
..
eff07c9
100755
(executable)
--- a/
calc_delta_e
+++ b/
calc_delta_e
@@
-1,8
+1,21
@@
#!/bin/bash
#!/bin/bash
+# guess potential
+pot=`grep ^potential $1/config | awk '{ print $2 }'`
+
+echo
+if [ "$pot" = "tersoff" ]; then
+echo "potential: $pot"
+musi=-4.629595
+muc=-7.421824
+music=-12.37363
+else
+echo "potential: $pot"
musi=-4.628414
muc=-7.373091
music=-12.679618
musi=-4.628414
muc=-7.373091
music=-12.679618
+fi
+echo
file=`ls $1/atomic_conf_* | tail -1`
atom_cnt=`grep '# \[P\]' $file | awk '{ print $3 }'`
file=`ls $1/atomic_conf_* | tail -1`
atom_cnt=`grep '# \[P\]' $file | awk '{ print $3 }'`
@@
-20,5
+33,8
@@
echo "-------------------------------------------------------------------------"
echo "$si_cnt $c_cnt $e1 $e0" | \
awk '{ print " Gao: "($3-$4)*($1+$2) }'
echo "$si_cnt $c_cnt $musi $muc $e1 $music" | \
echo "$si_cnt $c_cnt $e1 $e0" | \
awk '{ print " Gao: "($3-$4)*($1+$2) }'
echo "$si_cnt $c_cnt $musi $muc $e1 $music" | \
- awk '{ print " Posselt: "$5*($1+$2)-0.5*($1+$2)*$6-0.5*($1-$2)*($3-$4) }'
+ #awk '{ print " Posselt: "$5*($1+$2)-0.5*($1+$2)*$6-0.5*($1-$2)*($3-$4) }'
+ awk '{ print " Posselt: "$5*($1+$2)-$1*$3-$2*$4 }'
+echo "$si_cnt $c_cnt $musi $music $e1 $music" | \
+ awk '{ print " Tersoff: "$5*($1+$2)-$1*$3-$2*($4-$3) }'