#!/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
#
#  Copy the database info, to avoid starting over
#
cp nick1.db nick2.db
cp nick1.movecs nick2.movecs
cp nick1.drv.hess nick2.drv.hess
#
# Build the input file
#
cat << finis > $JOBNAME.nw
title "Ni FCC metal, band structure and density oof states"

restart  $NWCHEM_ROOT
permanent_dir $cwd
scratch_dir $NWCHEM_SCRATCH/$procid
memory $NWCHEM_MEMORY
print low
ecce_print $JOBNAME.ecce

charge 0

set nwpw:cif_filename niband_opt
set nwpw:zero_forces .true.
set includestress    .true.

#turn on pseudopotential filtering 
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.

nwpw
   #fractional occupation
   smear fermi 

   #scf option used with smear
   scf anderson outer_iterations 0 kerker 2.0  

   ewald_ncut 8
   ewald_rcut 3.0
   xc pbe96
   monkhorst-pack 3 3 3
end

driver
  clear
  maxiter 40
end
task band optimize ignore 

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

nwpw
  virtual 26
  dos-grid 5 5 5
end

task band dos

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