From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Mon, 26 Oct 2009 13:45:01 +0000 (+0100)
Subject: interpolating poscar files for neb
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=4cbd094039b984d97d532f80a4be67e9058c505d;p=physik%2Fposic.git

interpolating poscar files for neb
---

diff --git a/vasp_tools/interPOS b/vasp_tools/interPOS
new file mode 100755
index 0000000..0dec6a3
--- /dev/null
+++ b/vasp_tools/interPOS
@@ -0,0 +1,97 @@
+#!/bin/bash
+
+((offset=8))
+
+images=4
+[ ! -z $1 ] && images=$1
+
+echo "doing interpolation for $images images"
+
+start=0
+((fin=images+1))
+
+nsi=`sed -n 6p 00/POSCAR | awk '{ print $1 }'`
+nc=`sed -n 6p 00/POSCAR | awk '{ print $2 }'`
+((tot=nsi+nc))
+
+echo "$tot atoms found"
+
+x1=`sed -n 3p 00/POSCAR | awk '{ print $1 }'`
+x2=`sed -n 3p 00/POSCAR | awk '{ print $2 }'`
+x3=`sed -n 3p 00/POSCAR | awk '{ print $3 }'`
+
+y1=`sed -n 4p 00/POSCAR | awk '{ print $1 }'`
+y2=`sed -n 4p 00/POSCAR | awk '{ print $2 }'`
+y3=`sed -n 4p 00/POSCAR | awk '{ print $3 }'`
+
+z1=`sed -n 5p 00/POSCAR | awk '{ print $1 }'`
+z2=`sed -n 5p 00/POSCAR | awk '{ print $2 }'`
+z3=`sed -n 5p 00/POSCAR | awk '{ print $3 }'`
+
+# final 
+
+dir=`printf "%02d" $fin`
+
+X1=`sed -n 3p $dir/POSCAR | awk '{ print $1 }'`
+X2=`sed -n 3p $dir/POSCAR | awk '{ print $2 }'`
+X3=`sed -n 3p $dir/POSCAR | awk '{ print $3 }'`
+
+Y1=`sed -n 4p $dir/POSCAR | awk '{ print $1 }'`
+Y2=`sed -n 4p $dir/POSCAR | awk '{ print $2 }'`
+Y3=`sed -n 4p $dir/POSCAR | awk '{ print $3 }'`
+
+Z1=`sed -n 5p $dir/POSCAR | awk '{ print $1 }'`
+Z2=`sed -n 5p $dir/POSCAR | awk '{ print $2 }'`
+Z3=`sed -n 5p $dir/POSCAR | awk '{ print $3 }'`
+
+fdir=$dir
+
+((cnt=1))
+while [ $cnt -lt $fin ]; do
+	dir=`printf "%02d" $cnt`
+	if [ ! -d $dir ]; then
+		echo "creating dir $dir ..."
+		mkdir $dir
+	fi
+	sed -n 1p 00/POSCAR > $dir/POSCAR
+	sed -n 2p 00/POSCAR >> $dir/POSCAR
+	echo $x1 $X1 $x2 $X2 $x3 $X3 $cnt $fin| awk '{
+		ratio=$7/$8
+		print "  " $1+($2-$1)*ratio " " $3+($4-$3)*ratio " " $5+($6-$5)*ratio
+	}' >> $dir/POSCAR
+	echo $y1 $Y1 $y2 $Y2 $y3 $Y3 $cnt $fin| awk '{
+		ratio=$7/$8
+		print "  " $1+($2-$1)*ratio " " $3+($4-$3)*ratio " " $5+($6-$5)*ratio
+	}' >> $dir/POSCAR
+	echo $z1 $Z1 $z2 $Z2 $z3 $Z3 $cnt $fin| awk '{
+		ratio=$7/$8
+		print "  " $1+($2-$1)*ratio " " $3+($4-$3)*ratio " " $5+($6-$5)*ratio
+	}' >> $dir/POSCAR
+	sed -n 6p 00/POSCAR >> $dir/POSCAR
+	sed -n 7p 00/POSCAR >> $dir/POSCAR
+	sed -n 8p 00/POSCAR >> $dir/POSCAR
+	((cnt+=1))
+done
+
+((acnt=1))
+
+while [ $acnt -le $tot ]; do
+	((cnt=1))
+	((ltg=acnt+offset))
+	x=`sed -n ${ltg}p 00/POSCAR | awk '{ print $1 }'`
+	X=`sed -n ${ltg}p $fdir/POSCAR | awk '{ print $1 }'`
+	y=`sed -n ${ltg}p 00/POSCAR | awk '{ print $2 }'`
+	Y=`sed -n ${ltg}p $fdir/POSCAR | awk '{ print $2 }'`
+	z=`sed -n ${ltg}p 00/POSCAR | awk '{ print $3 }'`
+	Z=`sed -n ${ltg}p $fdir/POSCAR | awk '{ print $3 }'`
+	while [ $cnt -lt $fin ]; do
+		dir=`printf "%02d" $cnt`
+		echo $x $X $y $Y $z $Z $cnt $fin| awk '{
+			ratio=$7/$8
+			print "  " $1+($2-$1)*ratio " " $3+($4-$3)*ratio " " $5+($6-$5)*ratio " T T T"
+		}' >> $dir/POSCAR
+		((cnt+=1))
+	done
+	((acnt+=1))
+done
+