X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=calc_delta_e;h=e0ee86fca684ab391ebf4ca4a902ff94aca57f20;hp=455ce57ebb9d4f61237a534b74bd40502067de0f;hb=a16579f010cb5d53b7bf44e854089019ab9b1df0;hpb=1965279af348fbb9b69459d01516bbcd52b6f240

diff --git a/calc_delta_e b/calc_delta_e
index 455ce57..e0ee86f 100755
--- a/calc_delta_e
+++ b/calc_delta_e
@@ -1,9 +1,31 @@
 #!/bin/bash
 
+# bulk chemical potentials
+musi=-4.63
+muc=-7.374
+music=-12.68
+
+# formation enthalpy
+dhf=0.68
+#dhf=-9.64
+
+# first method to calculate formation energy
 file=`ls $1/atomic_conf_* | tail -1`
 atom_cnt=`grep '# \[P\]' $file | awk '{ print $3 }'`
 e0=`awk 'NR==2' $1/energy | awk '{ print $4 }'`
 e1=`tail -n 1 $1/energy | awk '{ print $4 }'`
 
 echo "$e0 $e1 $atom_cnt" | \
-	awk '{ print ($2-$1)*$3" eV" }'
+	awk '{ print "  "($2-$1)*$3" eV (simple)" }'
+
+# second method to calculate formation energy
+si_cnt=`grep ^Si $file | wc -l`
+c_cnt=`grep ^C $file | wc -l`
+ed=`tail -n 1 $1/energy | awk '{ print $3 }'`
+
+echo "$si_cnt $c_cnt $musi $muc $ed $music $dhf" | \
+	awk '{ print "  "$5*($1+$2)-0.5*($1+$2)*$6-0.5*($1-$2)*($3-$4)-0.5*($1-$2)*$7 " eV (Albe, #Si=" $1 " #C=" $2 ") " }'
+echo "$si_cnt $c_cnt $ed $e0" | \
+	awk '{ print "  " $3*($1+$2)-($1+$2)*$4 " eV (Gao, #Si=" $1 " #C=" $2 ")" }'
+
+