3 methods of calculating interstitial formation energies

diff --git a/calc_delta_e b/calc_delta_e
index 9c5ecdafe8955c0dde7ab58345b59a57fb0de617..bde20da40bdda2c4c9ea71947ece59c90d087561 100755 (executable)
--- a/calc_delta_e
+++ b/calc_delta_e
@@ -1,9 +1,14 @@
 #!/bin/bash
 
+# change these settings:
+atom_cnt=1000
+inj_time=10.00
+
 e0=`grep ^0 $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 $4 }'`
+e1=`grep ^${inj_time} $1/energy | awk '{ print $4 }'`
+e2=`tail -n 1 $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 $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" }'