added del_atoms, playing with Ef calc, some more TODO

[physik/posic.git] / calc_delta_e

diff --git a/calc_delta_e b/calc_delta_e
index 9c5ecda..e0ee86f 100755 (executable)
--- a/calc_delta_e
+++ b/calc_delta_e
@@ -1,9 +1,31 @@
 #!/bin/bash
 
-e0=`grep ^0 $1/energy | awk '{ print $4 }'`
+# 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 }'`
-ev=`grep ^19.000 $1/energy | awk '{ print $4 }'`
-en=`grep ^20.000 $1/energy | awk '{ print $4 }'`
 
-echo "$e0 $e1 $2 $ev $en" | \
-       awk '{ print $5*($3+1)-$4*$3-($2*($3+1)-$1*$3) " eV" }'
+echo "$e0 $e1 $atom_cnt" | \
+       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 ")" }'
+
+