#!/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
#
# Build the input file
#
cat << finis > $JOBNAME.nw
title "Ni FCC metal band optimization and charge density"

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

charge 0

geometry units angstroms center noautosym noautoz print
 system crystal
    lat_a 3.52
    lat_b 3.52
    lat_c 3.52
    alpha 90.0
    beta  90.0
    gamma 90.0
  end
  symmetry Fm-3m
Ni 0.000000   0.000000   0.000000
end
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
   band_dplot
     vectors $NWCHEM_ROOT.movecs
     density total $NWCHEM_ROOT.cube
   end
end

driver
  clear
  maxiter 40
end

task band optimize ignore

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