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forgot the lattice constant
[physik/posic.git]
/
vasp_tools
/
poscar2moldyn
diff --git
a/vasp_tools/poscar2moldyn
b/vasp_tools/poscar2moldyn
index
cb9fec0
..
1c11741
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"