From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Wed, 5 Aug 2009 15:04:58 +0000 (+0200)
Subject: forgot the lattice constant
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=153ffa76a126130faca5be28aefad32f4c8b623d;p=physik%2Fposic.git

forgot the lattice constant
---

diff --git a/vasp_tools/poscar2moldyn b/vasp_tools/poscar2moldyn
index cb9fec0..1c11741 100755
--- a/vasp_tools/poscar2moldyn
+++ b/vasp_tools/poscar2moldyn
@@ -24,6 +24,8 @@ z3=`sed -n 5p POSCAR | awk '{ print $3 }'`
 ((total=sicnt+ccnt))
 
 echo "  Si: $sicnt, C: $ccnt, total: $total"
+echo "  Lattice constant: $lc A"
+echo "  Basis:"
 echo "      $x1      $y1      $z1"
 echo "  x = $x2  y = $y2  z = $z2"
 echo "      $x3      $y3      $z3"
@@ -54,9 +56,12 @@ tail -${total} POSCAR | \
 			awk '{ print $1+($2*$5)+($3*$6)+($4*$7) }'`
 		Z=`echo $Z $x $y $z $x3 $y3 $z3 | \
 			awk '{ print $1+($2*$5)+($3*$6)+($4*$7) }'`
+		X=`echo $lc $X | awk '{ print $1*$2 }'`
+		Y=`echo $lc $Y | awk '{ print $1*$2 }'`
+		Z=`echo $lc $Z | awk '{ print $1*$2 }'`
 		echo "$type $X $Y $Z $color 0.0" >> video/atomic_conf_init.xyz
 		((cnt+=1))
 	done
 
-echo
+echo "done"