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 bde20da..e0ee86f 100755 (executable)
--- a/calc_delta_e
+++ b/calc_delta_e
@@ -1,14 +1,31 @@
 #!/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" }'
+# 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 (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 ")" }'
+
+