#!/bin/tcsh
#
#  This script runs NWChem on mnemosyne
#
module load mpich
module load nwchem/6.5
#
setenv NWCHEM_PROCS 8
setenv NWCHEM_MEMORY "1200 mb"
setenv NWCHEM_SCRATCH /home/mark/nwchem/scratch
#
set procid=`echo $$`
setenv JOBNAME `ps -p $procid | grep $procid | awk '{print $4}'`
setenv NWCHEM_ROOT `echo $JOBNAME | awk -F_ '{print $1}'`
setenv NWCHEM_SUFFIX `echo $JOBNAME | awk -F_ '{print $2}'`
mkdir $NWCHEM_SCRATCH/$procid
#
# Duplicate the database info, so we don't have to re-optimize
#
cp sil1.db sil2.db
cp sil1.movecs sil2.movecs
cp sil1.drv.hess sil2.drv.hess
#
# Build the input file
#
cat << finis > $JOBNAME.nw
title "Silicon cubic cell generated using Fd-3m symmetry - band structure and density of states"

restart  $NWCHEM_ROOT
permanent_dir $cwd
scratch_dir $NWCHEM_SCRATCH/$procid
memory $NWCHEM_MEMORY
ecce_print $JOBNAME.ecce
 
nwpw
  ewald_rcut 3.0
  ewald_ncut 8
  xc pbe96
  lmbfgs
  monkhorst-pack 3 3 3
end

#turn on pseudopotential filtering 
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set includestress  .true.   # tell driver to optimize unit cell

task band energy

nwpw
  virtual 26
  dos-grid 5 5 5
end

task band dos

nwpw
  virtual 16
  brillouin_zone
    zone_name fccpath
    path fcc l gamma x w k gamma
  end
  zone_structure_name fccpath
end

task band structure
finis
#
#   Run the job
#
mpirun -np $NWCHEM_PROCS nwchem $JOBNAME.nw >& $JOBNAME.nwo
#
#   Clean up scratch directory
rm -rf $NWCHEM_SCRATCH/$procid
