From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Thu, 24 Sep 2009 16:44:35 +0000 (+0200)
Subject: just to have this stored somewhere ...
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=a180e025860c0a385fd37142e4f0866ed4006218;p=physik%2Fposic.git

just to have this stored somewhere ...
---

diff --git a/vasp_tools/constraint_mig_script b/vasp_tools/constraint_mig_script
new file mode 100755
index 0000000..ca74b78
--- /dev/null
+++ b/vasp_tools/constraint_mig_script
@@ -0,0 +1,74 @@
+#!/bin/bash
+
+# migration
+
+fx=0.1667178996794456
+fy=0.1667178996794456
+fz=0.0655951877086257
+
+((steps=20))
+((count=0))
+
+while [ $count -lt $steps ]; do
+
+	cnt=`printf "%02d" $count`
+
+	echo
+	echo
+	echo "run simulation $cnt ..."
+	[ $count != 0 ] &&
+		echo "  c atom at: `sed -n 226p CONTCAR`"
+	echo
+	echo
+	../vasp.4.6-gamma-ct/vasp
+
+	cp POSCAR POSCAR.${cnt}
+	cp CONTCAR CONTCAR.${cnt}
+	cp OUTCAR OUTCAR.${cnt}
+
+	ltm="`sed -n 226p CONTCAR`"
+	val1=`echo $ltm | awk '{ print $1 }'`
+	val2=`echo $ltm | awk '{ print $2 }'`
+	val3=`echo $ltm | awk '{ print $3 }'`
+	val4=`echo $ltm | awk '{ print $4 }'`
+	val5=`echo $ltm | awk '{ print $5 }'`
+	val6=`echo $ltm | awk '{ print $6 }'`
+
+	((rest=steps-count))
+
+	nx=`echo $val1 $fx $rest | awk '{ print $1+($2-$1)/$3 }'`
+	ny=`echo $val2 $fy $rest | awk '{ print $1+($2-$1)/$3 }'`
+	nz=`echo $val3 $fz $rest | awk '{ print $1+($2-$1)/$3 }'`
+
+	sed "s%$ltm%  $nx $ny $nz $val4 $val5 $val6%" CONTCAR > POSCAR
+
+        echo
+	echo "simulation $cnt end"
+        echo "  c atom now at: `sed -n 226p CONTCAR`"
+        echo "  dis x: `echo $val1 $fx $rest | awk '{ print ($2-$1)/$3 }'`"
+        echo "  dis y: `echo $val2 $fy $rest | awk '{ print ($2-$1)/$3 }'`"
+        echo "  dis z: `echo $val3 $fz $rest | awk '{ print ($2-$1)/$3 }'`"
+        echo
+
+	newline="`echo $val1 $fx $val2 $fy $val3 $fz | awk '\
+	BEGIN {
+		zrot=0; xrot=0; xyd=0; x=0; y=0; z=0;
+	}
+	{
+		x=$2-$1; y=$4-$3; z=$6-$5;
+		zrot=180.0*atan2(x,y)/3.14159265;
+		xyd=sqrt(x^2+y^2);
+		xrot=-180.0*atan2(z,xyd)/3.14159265;
+		print zrot " " xrot
+	}'`"
+
+	ltm="`sed -n 8p POSCAR`"
+	echo "info:"
+	echo "$ltm"
+	echo "->"
+	echo "$newline"
+	sed -i "s%$ltm%$newline%" POSCAR
+
+	((count+=1))
+done
+