From: hackbard Date: Wed, 5 Aug 2009 15:04:58 +0000 (+0200) Subject: forgot the lattice constant X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=153ffa76a126130faca5be28aefad32f4c8b623d;p=physik%2Fposic.git forgot the lattice constant --- diff --git a/vasp_tools/poscar2moldyn b/vasp_tools/poscar2moldyn index cb9fec0..1c11741 100755 --- 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" +echo " Lattice constant: $lc A" +echo " Basis:" 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) }'` + 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 +echo "done"