X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=calc_delta_e;h=eff07c93e2eb870a97abe4ab838646ec0774049e;hp=bde20da40bdda2c4c9ea71947ece59c90d087561;hb=HEAD;hpb=e34be948a7efef2e183a68912046f529ff2e75cf

diff --git a/calc_delta_e b/calc_delta_e
index bde20da..eff07c9 100755
--- a/calc_delta_e
+++ b/calc_delta_e
@@ -1,14 +1,40 @@
 #!/bin/bash
 
-# change these settings:
-atom_cnt=1000
-inj_time=10.00
-
-e0=`grep ^0 $1/energy | awk '{ print $4 }'`
-e1=`grep ^${inj_time} $1/energy | awk '{ print $4 }'`
-e2=`tail -n 1 $1/energy | awk '{ print $4 }'`
-
-echo "$e0 $e1 $e2 $atom_cnt" | \
-	#awk '{ print ($3*($4+1))-($4*$1)" eV" }'
-	awk '{ print ($3*($4+1))-(($4+1)*$1)" eV" }'
-	#awk '{ print ($3-$1)*$4" eV" }'
+# 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=`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) }'
+