X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=vasp_tools%2Fe_coh;h=284e7c2b9e146cc5ae67747ce72b0b2b2a16db73;hp=ddd866bb6f62bd6a404f4f098acf64672b7f542d;hb=d9b8426ac2fd86c6db3f6567c3a60c97dac54824;hpb=859d3efbd8c9bdc23b2034bc76f6437508b8254f

diff --git a/vasp_tools/e_coh b/vasp_tools/e_coh
index ddd866b..284e7c2 100755
--- a/vasp_tools/e_coh
+++ b/vasp_tools/e_coh
@@ -1,21 +1,34 @@
 #!/bin/bash
 
-sicnt=`grep 'ions per' $1/OUTCAR | awk '{ print $5 }'`
-ccnt=`grep 'ions per' $1/OUTCAR | awk '{ print $6 }'`
+free_si_250=-0.70036911
+free_si_650=-0.70021403
+free_c_650=-1.3535731
+
+file=$1
+
+[ -d $1 ] && file=$1/OUTCAR
+
+sicnt=`grep 'ions per' $file | awk '{ print $5 }'`
+ccnt=`grep 'ions per' $file | awk '{ print $6 }'`
 
 ((total=sicnt+ccnt))
 
-echo "parsing OUTCAR file ..."
+echo "parsing file $file ..."
 echo "  Si: $sicnt, C: $ccnt, total: $total"
 
 cnt=0
 tcnt=0
 
-energy=`grep energy\ without $1/OUTCAR | tail -1 | awk '{ print $8 }'`
+energy=`grep energy\ without $file | tail -1 | awk '{ print $8 }'`
 
-echo "  total energy: $energy eV"
-echo "$energy $total" | \
-	awk '{ print "  cohesive energy: "$1/$2 " eV" }'
+echo $energy $total | \
+	awk '{ print "  total e: " $1 " eV, per atom: " $1/$2 " eV"}'
+echo "$energy $total $free_si_250" | \
+	awk '{ print "  cohesive energy (Si only 250): " ($1-$2*$3)/$2 " eV" }'
+echo "$energy $sicnt $ccnt $free_si_650 $free_c_650" | \
+	awk '{ print "  cohesive energy (Si and C 650): " ($1-$2*$4-$3*$5)/($2+$3) " eV" }'
+#echo "$energy $total" | \
+#	awk '{ print "  Si:C -> cohesive energy: "$1/$2 " eV" }'
 
 echo