From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 2 Oct 2007 13:40:51 +0000 (+0200)
Subject: 3 methods of calculating interstitial formation energies
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=e34be948a7efef2e183a68912046f529ff2e75cf;p=physik%2Fposic.git

3 methods of calculating interstitial formation energies
---

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" }'