#!/bin/bash
########################################################################
# SUN Grid Engine job wrapper
# parallel job on opteron queue
########################################################################
#$ -N band
#$ -pe mpi 20
#$ -q wp7
###$ -q wsp64 
#$ -j y
##$ -M kyoo@physics.rutgers.edu
#$ -m e
##$ -v LMTO_DMFT_ROOT,LD_LIBRARY_PATH
#$ -v LD_LIBRARY_PATH
########################################################################
# DON'T remove the following line!
source $TMPDIR/sge_init.sh
########################################################################
#export PATH=/opt/mpich2-gnu/bin:$PATH
#export LMTO_DMFT_ROOT=/home/kyoo/lmto_dmft/bin
#source /etc/profile.d/mklvarsem32t.sh
#source /etc/profile.d/mklvarsem64t.sh
#source /etc/profile.d/ifortvars.sh
source /opt/intel/mkl/9.0/tools/environment/mklvarsem64t.sh
source /opt/env/ifortvars.sh


export WIENROOT=/home/users/jtomczak/wien2k
##export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PATH=$WIENROOT:$PATH

echo $PATH

###$STRUCTEDIT_PATH:.


##export PATH=/mnt/home/users/jtomczak/PRO/wien2k:$PATH
JOBNAME="FeAs2";export JOBNAME
echo $JOBNAME
mkdir $JOBNAME
cp * $JOBNAME
cd $JOBNAME

echo '#' > .machines
for nodes in `cat $TMPDIR/machines`
do
  echo "1: " "$nodes " >> .machines
done

rm *output*_*
rm *energy*_*
rm *vector*

#optimize.job

#band
#-i 1 -ec 0.00005 -cc 0.0001
run -p -ec 0.00005 -cc 0.0001

save_lapw -a -d tmp
restore_lapw -d tmp

mv -f FeAs2.klist FeAs2.klist.orig
cp -f FeAs2.klist.band FeAs2.klist
x lapw1 -p -band 
x spaghetti -p 

#x lapw1 -p  -dn
#x spaghetti -p -dn


rm *vector*

## -in1new 1

mv * ..
cd ..
rm -r $JOBNAME