Merge branch 'leadoff'

[physik/posic.git] / calc_delta_e

diff --git a/calc_delta_e b/calc_delta_e
index 4ff46fb..eff07c9 100755 (executable)
--- a/calc_delta_e
+++ b/calc_delta_e
@@ -1,9 +1,40 @@
 #!/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
+fi
+echo
+
 file=`ls $1/atomic_conf_* | tail -1`
 atom_cnt=`grep '# \[P\]' $file | awk '{ print $3 }'`
-e0=`grep ^0 $1/energy | awk '{ print $4 }'`
-e1=`tail -n 1 $1/energy | awk '{ print $4 }'`
+e0=`awk 'NR==2' $1/energy | awk '{ print $3 }'`
+e1=`tail -n 1 $1/energy | awk '{ print $3 }'`
+ed0=`awk 'NR==2' $1/energy | awk '{ print $6 }'`
+ed1=`tail -n 1 $1/energy | awk '{ print $6 }'`
+si_cnt=`grep ^Si $file | wc -l`
+c_cnt=`grep ^C $file | wc -l`
+
+echo "-------------------------------------------------------------------------"
+echo "  Formation energy [eV]: #Si=$si_cnt, #C=$c_cnt, #tot=$atom_cnt"
+echo "-------------------------------------------------------------------------"
+
+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)-$1*$3-$2*$4 }'
+echo "$si_cnt $c_cnt $musi $music $e1 $music" | \
+       awk '{ print "   Tersoff: "$5*($1+$2)-$1*$3-$2*($4-$3) }'
 
-echo "$e0 $e1 $atom_cnt" | \
-       awk '{ print ($2-$1)*$3" eV" }'