3 echo "parsing POSCAR file ..."
9 sicnt=`sed -n 6p POSCAR | awk '{ print $1 }'`
10 ccnt=`sed -n 6p POSCAR | awk '{ print $2 }'`
12 lc=`sed -n 2p POSCAR | awk '{ print $1 }'`
14 x1=`sed -n 3p POSCAR | awk '{ print $1 }'`
15 x2=`sed -n 3p POSCAR | awk '{ print $2 }'`
16 x3=`sed -n 3p POSCAR | awk '{ print $3 }'`
18 y1=`sed -n 4p POSCAR | awk '{ print $1 }'`
19 y2=`sed -n 4p POSCAR | awk '{ print $2 }'`
20 y3=`sed -n 4p POSCAR | awk '{ print $3 }'`
22 z1=`sed -n 5p POSCAR | awk '{ print $1 }'`
23 z2=`sed -n 5p POSCAR | awk '{ print $2 }'`
24 z3=`sed -n 5p POSCAR | awk '{ print $3 }'`
28 echo " Si: $sicnt, C: $ccnt, total: $total"
29 echo " Lattice constant: $lc A"
32 echo " x = $x2 y = $y2 z = $z2"
36 echo " Trafo: x axis, $theta degree"
39 costheta=`echo $theta | awk '{ print cos($1*3.1415927/180.0) }'`
40 sintheta=`echo $theta | awk '{ print sin($1*3.1415927/180.0) }'`
43 X2=`echo $x2 $x3 $costheta $sintheta | awk '{ print $3*$1-$4*$2 }'`
44 X3=`echo $x2 $x3 $costheta $sintheta | awk '{ print $4*$1+$3*$2 }'`
47 Y2=`echo $y2 $y3 $costheta $sintheta | awk '{ print $3*$1-$4*$2 }'`
48 Y3=`echo $y2 $y3 $costheta $sintheta | awk '{ print $4*$1+$3*$2 }'`
51 Z2=`echo $z2 $z3 $costheta $sintheta | awk '{ print $3*$1-$4*$2 }'`
52 Z3=`echo $z2 $z3 $costheta $sintheta | awk '{ print $4*$1+$3*$2 }'`
55 echo " Transformed basis:"
57 echo " x = $X2 y = $Y2 z = $Z2"
69 sed -n 1p POSCAR > $trg
71 echo " $X1 $X2 $X3" >> $trg
72 echo " $Y1 $Y2 $Y3" >> $trg
73 echo " $Z1 $Z2 $Z3" >> $trg
74 echo " $sicnt $ccnt" >> $trg
75 echo "selective dynamics" >> $trg
78 tail -${total} POSCAR | \
79 while read x y z fx fy fz; do
80 Y=`echo $y $z $costheta $sintheta | \
81 awk '{ print $3*$1+$4*$2 }'`
82 Z=`echo $y $z $costheta $sintheta | \
83 awk '{ print $3*$2-$4*$1 }'`
84 echo " $x $Y $Z $fx $fy $fz" >> $trg