#!/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 "Diamond - band structure and density of states"

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

charge 0

geometry center noautosym noautoz print 
  system crystal 
    lat_a 3.654 
    lat_b 3.654 
    lat_c 3.654 
    alpha 90.0 
    beta  90.0 
    gamma 90.0 
  end
  symmetry Fd-3m
  C  0.0  0.0  0.0
end
 
nwpw 
  ewald_rcut 3.0
  ewald_ncut 8  
  lmbfgs
  xc pbe96
  monkhorst-pack 3 3 3
end

driver 
  clear 
  maxiter 40
end

set includestress .true.   

task band optimize ignore 

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
