From e34be948a7efef2e183a68912046f529ff2e75cf Mon Sep 17 00:00:00 2001
From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 2 Oct 2007 15:40:51 +0200
Subject: [PATCH] 3 methods of calculating interstitial formation energies

---
 calc_delta_e | 15 ++++++++++-----
 1 file changed, 10 insertions(+), 5 deletions(-)

diff --git a/calc_delta_e b/calc_delta_e
index 9c5ecda..bde20da 100755
--- 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" }'
-- 
2.20.1