From: hackbard Date: Thu, 20 Aug 2009 09:15:43 +0000 (+0200) Subject: more trafo (still sth is wrong!) X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=764be9105e36d59a0b9c910503b68818e849a982;p=physik%2Fposic.git more trafo (still sth is wrong!) --- diff --git a/vasp_tools/trafoXposcar b/vasp_tools/trafoXposcar index 1aebc4f..1cd5286 100755 --- a/vasp_tools/trafoXposcar +++ b/vasp_tools/trafoXposcar @@ -2,10 +2,10 @@ echo "parsing POSCAR file ..." -trg=POSCAR.transformed - theta=$1 +trg=POSCAR.Xtrafo$theta + sicnt=`sed -n 6p POSCAR | awk '{ print $1 }'` ccnt=`sed -n 6p POSCAR | awk '{ print $2 }'` @@ -35,27 +35,116 @@ 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 -echo " Transformed basis:" -echo " $X1 $Y1 $Z1" -echo " x = $X2 y = $Y2 z = $Z2" -echo " $X3 $Y3 $Z3" + +# 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