5 echo "parsing POSCAR file ..."
7 sicnt=`sed -n 6p POSCAR | awk '{ print $1 }'`
8 ccnt=`sed -n 6p POSCAR | awk '{ print $2 }'`
10 lc=`sed -n 2p POSCAR | awk '{ print $1 }'`
12 x1=`sed -n 3p POSCAR | awk '{ print $1 }'`
13 x2=`sed -n 3p POSCAR | awk '{ print $2 }'`
14 x3=`sed -n 3p POSCAR | awk '{ print $3 }'`
16 y1=`sed -n 4p POSCAR | awk '{ print $1 }'`
17 y2=`sed -n 4p POSCAR | awk '{ print $2 }'`
18 y3=`sed -n 4p POSCAR | awk '{ print $3 }'`
20 z1=`sed -n 5p POSCAR | awk '{ print $1 }'`
21 z2=`sed -n 5p POSCAR | awk '{ print $2 }'`
22 z3=`sed -n 5p POSCAR | awk '{ print $3 }'`
26 echo " Si: $sicnt, C: $ccnt, total: $total"
28 echo " x = $x2 y = $y2 z = $z2"
38 echo "# P $total init <$cx,$cy,$cz>" > video/atomic_conf_init.xyz
40 tail -${total} POSCAR | \
41 while read x y z fx fy fz; do
44 if [ $cnt -ge $sicnt ]; then
51 X=`echo $X $x $y $z $x1 $y1 $z1 | \
52 awk '{ print $1+($2*$5)+($3*$6)+($4*$7) }'`
53 Y=`echo $Y $x $y $z $x2 $y2 $z2 | \
54 awk '{ print $1+($2*$5)+($3*$6)+($4*$7) }'`
55 Z=`echo $Z $x $y $z $x3 $y3 $z3 | \
56 awk '{ print $1+($2*$5)+($3*$6)+($4*$7) }'`
57 echo "$type $X $Y $Z $color 0.0" >> video/atomic_conf_init.xyz