From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Mon, 21 Sep 2009 17:29:46 +0000 (+0200)
Subject: script to calculate the energy over the reaction coordinate
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=57f2209b6b362c2db63df8e915a6f04200b7b0f2;p=physik%2Fposic.git

script to calculate the energy over the reaction coordinate
---

diff --git a/vasp_tools/mig_calc b/vasp_tools/mig_calc
new file mode 100755
index 0000000..506fdae
--- /dev/null
+++ b/vasp_tools/mig_calc
@@ -0,0 +1,48 @@
+#!/bin/bash
+
+if [ ! -d $1 ] ; then
+	echo "no valid dir"
+	exit
+fi
+
+last=""
+rc=0.0
+
+for i in $1/OUTCAR.*; do
+	index=`echo $i | awk -F. '{ print $2 }'`
+	if [ ! -f $1/CONTCAR.${index} ] ; then
+		echo "no such file: CONTCAR.${index}"
+		exit
+	else
+		cfile=$1/CONTCAR.${index}
+	fi
+	if [ -z $last ]; then
+		last=$cfile
+		lst=$index
+	fi
+
+	acnt=`sed -n 6p $cfile | awk '{ print $1 }'`
+	((acnt+=9))
+	((lcnt=9))
+
+	while [ $lcnt -le $acnt ]; do
+		line="`sed -n ${lcnt}p $cfile`"
+		x1=`echo $line | awk '{ print $1 }'`
+		x2=`echo $line | awk '{ print $2 }'`
+		x3=`echo $line | awk '{ print $3 }'`
+		line="`sed -n ${lcnt}p $last`"
+		y1=`echo $line | awk '{ print $1 }'`
+		y2=`echo $line | awk '{ print $2 }'`
+		y3=`echo $line | awk '{ print $3 }'`
+		rc=`echo $rc $x1 $x2 $x3 $y1 $y2 $y3 |\
+			awk '{ print $1+sqrt(($2-$5)^2+($3-$6)^2+($4-$7)^2) }'`
+		((lcnt+=1))
+	done
+
+	energy=`./e_coh $i | grep Si\ and\ C | awk '{ print $8 }'`
+	
+	echo "$rc $energy"
+
+	last=$cfile
+	lst=$index	
+done