feature: displacement instead of time

[physik/posic.git] / vasp_tools / poscar2moldyn

diff --git a/vasp_tools/poscar2moldyn b/vasp_tools/poscar2moldyn
index cb9fec0254e8c5fc340fedc08e84b097f817d48a..1c117416f26d02eff2b3d562dec5ec010cbbef92 100755 (executable)
--- a/vasp_tools/poscar2moldyn
+++ b/vasp_tools/poscar2moldyn
@@ -24,6 +24,8 @@ z3=`sed -n 5p POSCAR | awk '{ print $3 }'`
 ((total=sicnt+ccnt))
 
 echo "  Si: $sicnt, C: $ccnt, total: $total"
 ((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 "      $x1      $y1      $z1"
 echo "  x = $x2  y = $y2  z = $z2"
 echo "      $x3      $y3      $z3"


@@ -54,9 +56,12 @@ 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) }'`
                        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 "$type $X $Y $Z $color 0.0" >> video/atomic_conf_init.xyz
                ((cnt+=1))
        done
 

-echo
+echo "done"