potcar

#!/bin/bash
#Program:
#	Extract element POTCAR (PAW_PBE) from $pot directory
#Usage:
#	pot pours $ele1/POTCAR into current POTCAR.
#	but, if POTdatabase contains Pb Pb_d entry, then Pb_d instead of Pb is used as ele
ele1=$1
SCRIPTDIR="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )"
pot=$SCRIPTDIR
# real element name. default to POTdatabase, then first listed folder containing $ele1 char
ele=`cat $SCRIPTDIR/POTdatabase | grep "$ele1 " | awk '{printf "%s", $2 }'`
if [ -z $ele ] ; then
 ele=`ls $pot/paw_pbe/ | grep $ele1 |sed -n '1p'` 
fi
if [ -z $ele ] ;then
	ele="Unobtanium"
fi
# pour the POTCAR
if [ -f $pot/paw_pbe/$ele/POTCAR.Z ] ; then 
   zcat $pot/paw_pbe/$ele/POTCAR.Z 
elif [ -f $pot/paw_pbe/$ele/POTCAR ] ; then 
   cat $pot/paw_pbe/$ele/POTCAR 
elif [ -f $pot/paw_pbe/$ele/POTCAR.gz ] ; then 
   zcat $pot/paw_pbe/$ele/POTCAR.gz 
elif [ -f $pot/paw_pbe/"$ele"_sv/POTCAR  ] ; then 
   cat $pot/paw_pbe/"$ele"_sv/POTCAR 
elif [ -f $pot/paw_pbe/"$ele"_sv/POTCAR.Z  ] ; then 
   zcat $pot/paw_pbe/"$ele"_sv/POTCAR.Z 
elif [ -f $pot/paw_pbe/"$ele"_sv/POTCAR.gz ] ; then 
   zcat $pot/paw_pbe/"$ele"_sv/POTCAR.gz 
else
   echo "pot error: No {$ele} element pseudopotential found! Aborting..."
   exit 64
fi