#!/bin/bash
################################################################
# Script to perform a geometry optimistion using the vasp code #
################################################################

set -e

#########################
# Test usage is correct #
#########################

if [ $# -ne 2 ]; then
         echo 1>&2 "Usage: vasp_relax <exe> <seed>"
         exit 127
fi

###########################
# Set the input variables #
###########################

exe=$1
seed=$2

root=${seed%%-*}
root=${root##*\/}

mkdir $seed
cp $seed.POTCAR $seed/POTCAR
cp $seed.INCAR $seed/INCAR
cabal cell poscar < $seed.cell > $seed/POSCAR
cd $seed

for ((  i = 1 ;  i <= 4;  i++  ))
do
    $exe
    cp CONTCAR POSCAR
done

cd ..

# Construct fake Castep output files

cabal poscar cell < $seed/CONTCAR > $seed-out.cell

echo " Welcome to a b c VASP" > $seed.castep
(printf " Run started: at " ; grep "executed on" $seed/OUTCAR | awk '{print $5,$6}') >> $seed.castep
(printf " from code version ";grep build $seed/OUTCAR) >> $seed.castep

echo "                          Files used for pseudopotentials:" >> $seed.castep
md5sum $root.POTCAR | awk '{print $2,"("$1")"}' >> $seed.castep
echo >> $seed.castep
echo "                           -------------------------------" >> $seed.castep

grep pressure $seed/OUTCAR | tail -1 | awk '{print " *  Pressure: "($4+$9)*0.1}' >> $seed.castep
grep "enthalpy is" $seed/OUTCAR | tail -1 | awk '{print " VASP: Final Enthalpy     = "$5}' >> $seed.castep
grep "volume of cell"   $seed/OUTCAR | tail -1 | awk '{print "Current cell volume = "$5}' >> $seed.castep

# Return the key results

grep " *  Pressure: " $seed.castep | awk '{printf "%-20s%10.8f\n", "Pressure: ",$3}'
grep " VASP: Final Enthalpy     = " $seed.castep | awk '{printf "%-20s%10.8f\n", "Enthalpy: ",$5}'
grep "Current cell volume = " $seed.castep | awk '{printf "%-20s%10.8f\n", "Volume: ",$5}'

exit 0