X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=vasp_tools%2Fposcar2moldyn;h=29a527eb59b774db081ef20b6e61a293e5f9a449;hb=dff8f18169aefa8aeb3daefc1047c60d0e343a29;hp=cb9fec0254e8c5fc340fedc08e84b097f817d48a;hpb=74338eb2c232045ba39ca945cb9662604cbbd6c5;p=physik%2Fposic.git

diff --git a/vasp_tools/poscar2moldyn b/vasp_tools/poscar2moldyn
index cb9fec0..29a527e 100755
--- a/vasp_tools/poscar2moldyn
+++ b/vasp_tools/poscar2moldyn
@@ -2,28 +2,33 @@
 
 mkdir -p video
 
-echo "parsing POSCAR file ..."
+file=$1
+[ -z $1 ] && file=POSCAR
 
-sicnt=`sed -n 6p POSCAR | awk '{ print $1 }'`
-ccnt=`sed -n 6p POSCAR | awk '{ print $2 }'`
+echo "parsing $file file ..."
 
-lc=`sed -n 2p POSCAR | awk '{ print $1 }'`
+sicnt=`sed -n 6p $file | awk '{ print $1 }'`
+ccnt=`sed -n 6p $file | awk '{ print $2 }'`
 
-x1=`sed -n 3p POSCAR | awk '{ print $1 }'`
-x2=`sed -n 3p POSCAR | awk '{ print $2 }'`
-x3=`sed -n 3p POSCAR | awk '{ print $3 }'`
+lc=`sed -n 2p $file | awk '{ print $1 }'`
 
-y1=`sed -n 4p POSCAR | awk '{ print $1 }'`
-y2=`sed -n 4p POSCAR | awk '{ print $2 }'`
-y3=`sed -n 4p POSCAR | awk '{ print $3 }'`
+x1=`sed -n 3p $file | awk '{ print $1 }'`
+x2=`sed -n 3p $file | awk '{ print $2 }'`
+x3=`sed -n 3p $file | awk '{ print $3 }'`
 
-z1=`sed -n 5p POSCAR | awk '{ print $1 }'`
-z2=`sed -n 5p POSCAR | awk '{ print $2 }'`
-z3=`sed -n 5p POSCAR | awk '{ print $3 }'`
+y1=`sed -n 4p $file | awk '{ print $1 }'`
+y2=`sed -n 4p $file | awk '{ print $2 }'`
+y3=`sed -n 4p $file | awk '{ print $3 }'`
+
+z1=`sed -n 5p $file | awk '{ print $1 }'`
+z2=`sed -n 5p $file | awk '{ print $2 }'`
+z3=`sed -n 5p $file | 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"
@@ -37,7 +42,7 @@ cz=0.8
 
 echo "# P $total init <$cx,$cy,$cz>" > video/atomic_conf_init.xyz
 
-tail -${total} POSCAR | \
+tail -${total} $file | \
 	while read x y z fx fy fz; do
 		type="Si"
 		color="Yellow"
@@ -54,9 +59,12 @@ tail -${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"