#!/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 "Silicon cubic cell generated using Fd3m symmetry - geometry and unit cell optimization"

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

geometry nocenter noautosym noautoz print 
 system crystal 
   lat_a 5.43
   lat_b 5.43
   lat_c 5.43
   alpha 90.0
   beta  90.0
   gamma 90.0
 end
symmetry Fd-3m
Si 0.0 0.0 0.0
end 
set nwpw:cif_filename silicon-symmetry

#turn on pseudopotential filtering 
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set includestress  .true.   # tell driver to optimize unit cell
 
nwpw
  ewald_rcut 3.0
  ewald_ncut 8
  xc pbe96
  lmbfgs
  monkhorst-pack 3 3 3
  band_dplot
    vectors $NWCHEM_ROOT.movecs
    density total $NWCHEM_ROOT.cube
  end
end

driver
  clear
  maxiter 30
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
