--- /dev/null
+#!/bin/bash
+
+echo "parsing POSCAR file ..."
+
+theta=$1
+
+trg=POSCAR.Xtrafo$theta
+
+sicnt=`sed -n 6p POSCAR | awk '{ print $1 }'`
+ccnt=`sed -n 6p POSCAR | awk '{ print $2 }'`
+
+lc=`sed -n 2p POSCAR | awk '{ print $1 }'`
+
+x1=`sed -n 3p POSCAR | awk '{ print $1 }'`
+x2=`sed -n 3p POSCAR | awk '{ print $2 }'`
+x3=`sed -n 3p POSCAR | awk '{ print $3 }'`
+
+y1=`sed -n 4p POSCAR | awk '{ print $1 }'`
+y2=`sed -n 4p POSCAR | awk '{ print $2 }'`
+y3=`sed -n 4p POSCAR | 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 }'`
+
+((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"
+echo
+echo " -----"
+echo " Trafo: x axis, $theta degree"
+echo " -----"
+echo
+
+# determine trafo of cartesian coordinates to this one
+normx=`echo $x1 $x2 $x3 | awk '{ print sqrt($1*$1+$2*$2+$3*$3) }'`
+normy=`echo $y1 $y2 $y3 | awk '{ print sqrt($1*$1+$2*$2+$3*$3) }'`
+normz=`echo $z1 $z2 $z3 | awk '{ print sqrt($1*$1+$2*$2+$3*$3) }'`
+echo $normx $normz $normy
+t11=`echo $x1 $normx | awk '{ print $1/$2 }'`
+t12=`echo $x2 $normx | awk '{ print $1/$2 }'`
+t13=`echo $x3 $normx | awk '{ print $1/$2 }'`
+t21=`echo $y1 $normy | awk '{ print $1/$2 }'`
+t22=`echo $y2 $normy | awk '{ print $1/$2 }'`
+t23=`echo $y3 $normy | awk '{ print $1/$2 }'`
+t31=`echo $z1 $normz | awk '{ print $1/$2 }'`
+t32=`echo $z2 $normz | awk '{ print $1/$2 }'`
+t33=`echo $z3 $normz | awk '{ print $1/$2 }'`
+echo " Matrix from cartesian to used coordinates:"
+echo " | $t11 $t21 $t31 |"
+echo " | $t12 $t22 $t32 |"
+echo " | $t13 $t23 $t33 |"
+echo
+i11=$t11
+i12=$t21
+i13=$t31
+i21=$t12
+i22=$t22
+i23=$t32
+i31=$t13
+i32=$t23
+i33=$t33
+echo " Inverse matrix (i=t^T):"
+echo " | $i11 $i21 $i31 |"
+echo " | $i12 $i22 $i32 |"
+echo " | $i13 $i23 $i33 |"
+echo
+# i * basis
+X1=`echo $i11 $i21 $i31 $x1 $x2 $x3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+X2=`echo $i12 $i22 $i32 $x1 $x2 $x3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+X3=`echo $i13 $i23 $i33 $x1 $x2 $x3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+
+Y1=`echo $i11 $i21 $i31 $y1 $y2 $y3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+Y2=`echo $i12 $i22 $i32 $y1 $y2 $y3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+Y3=`echo $i13 $i23 $i33 $y1 $y2 $y3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+
+Z1=`echo $i11 $i21 $i31 $z1 $z2 $z3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+Z2=`echo $i12 $i22 $i32 $z1 $z2 $z3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+Z3=`echo $i13 $i23 $i33 $z1 $z2 $z3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+echo " Basis (in rotation system):"
+echo " $X1 $Y1 $Z1"
+echo " x = $X2 y = $Y2 z = $Z2"
+echo " $X3 $Y3 $Z3"
+echo
+
+costheta=`echo $theta | awk '{ print cos($1*3.1415927/180.0) }'`
+sintheta=`echo $theta | awk '{ print sin($1*3.1415927/180.0) }'`
+
+x1=$X1
+x2=$X2
+x3=$X3
+X1=$x1
+X2=`echo $x2 $x3 $costheta $sintheta | awk '{ print $3*$1-$4*$2 }'`
+X3=`echo $x2 $x3 $costheta $sintheta | awk '{ print $4*$1+$3*$2 }'`
+
+y1=$Y1
+y2=$Y2
+y3=$Y3
+Y1=$y1
+Y2=`echo $y2 $y3 $costheta $sintheta | awk '{ print $3*$1-$4*$2 }'`
+Y3=`echo $y2 $y3 $costheta $sintheta | awk '{ print $4*$1+$3*$2 }'`
+
+z1=$Z1
+z2=$Z2
+z3=$Z3
+Z1=$z1
+Z2=`echo $z2 $z3 $costheta $sintheta | awk '{ print $3*$1-$4*$2 }'`
+Z3=`echo $z2 $z3 $costheta $sintheta | awk '{ print $4*$1+$3*$2 }'`
+
+echo " Transformed basis (in rotation system):"
+echo " $X1 $Y1 $Z1"
+echo " x' = $X2 y' = $Y2 z' = $Z2"
+echo " $X3 $Y3 $Z3"
+echo
+
+# t * basis
+x1=`echo $t11 $t21 $t31 $X1 $X2 $X3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+x2=`echo $t12 $t22 $t32 $X1 $X2 $X3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+x3=`echo $t13 $t23 $t33 $X1 $X2 $X3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+X1=$x1
+X2=$x2
+X3=$x3
+
+y1=`echo $t11 $t21 $t31 $Y1 $Y2 $Y3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+y2=`echo $t12 $t22 $t32 $Y1 $Y2 $Y3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+y3=`echo $t13 $t23 $t33 $Y1 $Y2 $Y3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+Y1=$y1
+Y2=$y2
+Y3=$y3
+
+z1=`echo $t11 $t21 $t31 $Z1 $Z2 $Z3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+z2=`echo $t12 $t22 $t32 $Z1 $Z2 $Z3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+z3=`echo $t13 $t23 $t33 $Z1 $Z2 $Z3 | awk '{ print $1*$4+$2*$5+$3*$6 }'`
+Z1=$z1
+Z2=$z2
+Z3=$z3
+
+
+echo " Transformed basis (cartesian coordinates):"
+echo " $X1 $Y1 $Z1"
+echo " x' = $X2 y' = $Y2 z' = $Z2"
+echo " $X3 $Y3 $Z3"
+echo
+
+cnt=0
+tcnt=0
+
+cx=1.0
+cy=1.0
+cz=0.8
+
+# header
+sed -n 1p POSCAR > $trg
+echo " $lc" >> $trg
+echo " $X1 $X2 $X3" >> $trg
+echo " $Y1 $Y2 $Y3" >> $trg
+echo " $Z1 $Z2 $Z3" >> $trg
+echo " $sicnt $ccnt" >> $trg
+echo "selective dynamics" >> $trg
+echo "direct" >> $trg
+
+tail -${total} POSCAR | \
+ while read x y z fx fy fz; do
+ Y=`echo $y $z $costheta $sintheta | \
+ awk '{ print $3*$1+$4*$2 }'`
+ Z=`echo $y $z $costheta $sintheta | \
+ awk '{ print $3*$2-$4*$1 }'`
+ echo " $x $Y $Z $fx $fy $fz" >> $trg
+ done
+
+echo "done"
+
projects / physik / posic.git / blobdiff