From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Sun, 11 Oct 2009 14:45:06 +0000 (+0200)
Subject: tool to create POSCAR files for 2nd db configurations
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=16e9b596e93c754b718dbc277ff1912b7078cde9;p=physik%2Fposic.git

tool to create POSCAR files for 2nd db configurations
---

diff --git a/vasp_tools/create_dbc b/vasp_tools/create_dbc
new file mode 100755
index 0000000..4b40c44
--- /dev/null
+++ b/vasp_tools/create_dbc
@@ -0,0 +1,141 @@
+#!/bin/bash
+
+# create POSCAR files for db combinations
+
+deltaC=0.1969
+deltaSi=0.1211
+
+clen=3
+
+file=$1/CONTCAR
+if [ ! -f $file ]; then
+	echo "no CONTCAR file in $1 ..."
+	exit
+fi
+
+lnumber=$2
+if [ -z $lnumber ]; then
+	echo "no line number specified ..."
+	exit
+fi
+
+gline="`sed -n 6p $file`"
+sic=`echo $gline | awk '{ print $1 }'`
+cc=`echo $gline | awk '{ print $2 }'`
+((tot=sic+cc))
+((addline=tot+8))
+
+ltm=`sed -n ${lnumber}p $file`
+
+echo "line to modify:"
+echo $ltm
+
+x=`echo $ltm | awk '{ print $1 }'`
+y=`echo $ltm | awk '{ print $2 }'`
+z=`echo $ltm | awk '{ print $3 }'`
+s1=`echo $ltm | awk '{ print $4 }'`
+s2=`echo $ltm | awk '{ print $5 }'`
+s3=`echo $ltm | awk '{ print $6 }'`
+
+echo "00-1:"
+nz=`echo $z $deltaSi $clen | awk '{
+	res=$1+($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed "s%$ltm%$x $y $nz $s1 $s2 $s3%" $file > POSCAR.00-1
+nz=`echo $z $deltaC $clen | awk '{
+	res=$1-($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed -i "$addline a\
+$x $y $nz T T T" POSCAR.00-1
+
+echo "001:"
+nz=`echo $z $deltaSi $clen | awk '{
+	res=$1-($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed "s%$ltm%$x $y $nz $s1 $s2 $s3%" $file > POSCAR.001
+nz=`echo $z $deltaC $clen | awk '{
+	res=$1+($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed -i "$addline a\
+$x $y $nz T T T" POSCAR.001
+
+echo "0-10:"
+ny=`echo $y $deltaSi $clen | awk '{
+	res=$1+($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed "s%$ltm%$x $ny $z $s1 $s2 $s3%" $file > POSCAR.0-10
+ny=`echo $y $deltaC $clen | awk '{
+	res=$1-($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed -i "$addline a\
+$x $ny $z T T T" POSCAR.0-10
+
+echo "010:"
+ny=`echo $y $deltaSi $clen | awk '{
+	res=$1-($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed "s%$ltm%$x $ny $z $s1 $s2 $s3%" $file > POSCAR.010
+ny=`echo $y $deltaC $clen | awk '{
+	res=$1+($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed -i "$addline a\
+$x $ny $z T T T" POSCAR.010
+
+echo "-100:"
+nx=`echo $x $deltaSi $clen | awk '{
+	res=$1+($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed "s%$ltm%$nx $y $z $s1 $s2 $s3%" $file > POSCAR.-100
+nx=`echo $x $deltaC $clen | awk '{
+	res=$1-($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed -i "$addline a\
+$nx $y $z T T T" POSCAR.-100
+
+echo "100:"
+nx=`echo $x $deltaSi $clen | awk '{
+	res=$1-($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed "s%$ltm%$nx $y $z $s1 $s2 $s3%" $file > POSCAR.100
+nx=`echo $x $deltaC $clen | awk '{
+	res=$1+($2/$3)
+	if(res>1.0) print res-1.0
+	else if(res<0.0) print res+1.0
+	else print res
+}'`
+sed -i "$addline a\
+$nx $y $z T T T" POSCAR.100
+