added Posselt formation energy calc

diff --git a/calc_delta_e b/calc_delta_e
index e0ee86fca684ab391ebf4ca4a902ff94aca57f20..6a97cc52ce9b944ed9db2abf92a48e99dbf3ba33 100755 (executable)
--- a/calc_delta_e
+++ b/calc_delta_e
@@ -1,31 +1,24 @@
 #!/bin/bash
 
-# bulk chemical potentials
-musi=-4.63
-muc=-7.374
-music=-12.68
+musi=-4.628414
+muc=-7.373091
+music=-12.679618
 
-# 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 (simple)" }'
-
-# second method to calculate formation energy
+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`
-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=" $2 ")" }'
+echo "-------------------------------------------------------------------------"
+echo "  Formation energy [eV]: #Si=$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) }'