title "Diamond 8 atom cubic cell generated using Fd-3m symmetry - geometry and unit cell optimization"
echo

memory 1500 mb

permanent_dir ./perm
scratch_dir   ./scratch

start diamond-symmetry


geometry nocenter noautosym noautoz print 
  system crystal 
    lat_a 3.58
    lat_b 3.58
    lat_c 3.58
    alpha 90.0
    beta  90.0
    gamma 90.0
  end
symmetry Fd-3m
C 0.0 0.0 0.0
end 
set nwpw:cif_filename diamond-symmetry

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


#***** setup the nwpw Band code - 3x3x3 k-point mesh ****
nwpw
   ewald_rcut 3.0
   ewald_ncut 8
   xc pbe96
   lmbfgs
   monkhorst-pack 3 3 3
   np_dimensions -1 -1 4
end

set includestress  .true.   # tell driver to optimize unit cell
set includelattice .true.   # tell driver to optimize with a,b,c,alpha,beta,gamma
task band optimize ignore