From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 10 Nov 2009 15:19:48 +0000 (+0100)
Subject: security checkin: save fullct mig script
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=0ffb3b88bbfb763206d1428caefdc9465e4ad69a;p=physik%2Fposic.git

security checkin: save fullct mig script
---

diff --git a/vasp_tools/mig_fullct.sh b/vasp_tools/mig_fullct.sh
new file mode 100755
index 0000000..43f2e82
--- /dev/null
+++ b/vasp_tools/mig_fullct.sh
@@ -0,0 +1,101 @@
+#!/bin/bash
+
+# migration
+
+if [ ! -f POSCAR.init ]; then
+	echo "no initial configuration file, aborting ..."
+	exit
+fi
+
+if [ ! -f POSCAR.final ]; then
+	echo "no final configuration file, aborting ..."
+	exit
+fi
+
+echo "Info:"
+echo $LANG
+bash --version
+echo
+echo
+
+((steps=10))
+((count=1))
+((offset=8))
+
+while [ $count -le $steps ]; do
+
+	cnt=`printf "%02d" $count`
+
+	# create the POSCAR file
+	if [ $count -eq 1 ]; then
+		cp -v POSCAR.init CONTCAR
+	fi
+
+	srcfile=CONTCAR
+	sed -n 1,6p $srcfile > POSCAR
+	echo "Transformed selective dynamics" >> POSCAR
+	echo "Direct" >> POSCAR
+	sicnt=`sed -n 6p $srcfile | awk '{ print $1 }'`
+	ccnt=`sed -n 6p $srcfile | awk '{ print $2 }'`
+	((tot=sicnt+ccnt))
+
+	((acnt=1))
+	while [ $acnt -le $tot ]; do
+		((lcnt=acnt+offset))
+		line="`sed -n ${lcnt}p $srcfile`"
+		xo=`echo $line | awk '{ print $1 }'`
+		yo=`echo $line | awk '{ print $2 }'`
+		zo=`echo $line | awk '{ print $3 }'`
+		line="`sed -n ${lcnt}p POSCAR.final`"
+		xn=`echo $line | awk '{ print $1 }'`
+		yn=`echo $line | awk '{ print $2 }'`
+		zn=`echo $line | awk '{ print $3 }'`
+
+		echo "$xo $yo $zo $xn $yn $zn $count $steps" | awk '{
+			if($1<0) xo=$1+1.0
+			else xo=$1
+			if($2<0) yo=$2+1.0
+			else yo=$2
+			if($3<0) zo=$3+1.0
+			else zo=$3
+			if($4<0) xn=$4+1.0
+			else xn=$4
+			if($5<0) yn=$5+1.0
+			else yn=$5
+			if($6<0) zn=$6+1.0
+			else zn=$6
+			dx=xn-xo
+			if(dx>0.5) dx-=1.0;
+			if(dx<-0.5) dx+=1.0;
+			dy=yn-yo
+			if(dy>0.5) dy-=1.0;
+			if(dy<-0.5) dy+=1.0;
+			dz=zn-zo
+			if(dz>0.5) dz-=1.0;
+			if(dz<-0.5) dz+=1.0;
+			zrot=180.0*atan2(dx,dy)/3.14159265
+			xrot=-180.0*atan2(dz,sqrt(dx^2+dy^2))/3.14159265
+			frac=1.0/($8-$7+1)
+			x=xo+dx*frac
+			y=yo+dy*frac
+			z=zo+dz*frac
+			print " " x " " y " " z " T F T " zrot " " xrot
+		}' >> POSCAR
+
+		((acnt+=1))
+	done
+
+	echo
+	echo
+	echo "run simulation $cnt ..."
+	echo
+	echo
+	../vasp.4.6-gamma-fullct/vasp
+
+	cp -v POSCAR POSCAR.${cnt}
+	cp -v CONTCAR CONTCAR.${cnt}
+	cp -v OUTCAR OUTCAR.${cnt}
+
+	((count+=1))
+done
+