title "Ni FCC metal, monkhorst-pack=3x3x3, 5x5x5, and 7x7x7, fermi smearing, xc=pbe96"
echo

start Ni-band

memory 1900 mb

permanent_dir ./perm
scratch_dir   ./scratch

geometry units angstroms center noautosym noautoz print
 system crystal
    lat_a 3.5451d0
    lat_b 3.5451d0
    lat_c 3.5454d0
    alpha 90.0d0
    beta  90.0d0
    gamma 90.0d0
  end

Ni 0.000000   0.000000   0.000000
Ni 0.000000   0.500000   0.500000 
Ni 0.500000   0.000000   0.500000 
Ni 0.500000   0.500000   0.000000
end
set nwpw:cif_filename Ni-band
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
   np_dimensions -1 -1 4 
end

#generate initial wavefunctions w/ low cutoff energy
nwpw
   loop 10 10
   cutoff 10.0
end
task band energy

#increase cutoff energy and number of iterations
nwpw
   cutoff 50.0
   loop 10 100
end

#3x3x3 k-point mesh
nwpw 
  monkhorst-pack 3 3 3
end
set nwpw:cif_filename nickel333.opt
driver; clear; maxiter 40; end; task band optimize ignore

#5x5x5 k-point mesh
nwpw 
  monkhorst-pack 5 5 5
end
set nwpw:cif_filename nickel555.opt
driver; clear; maxiter 40; end; task band optimize ignore

#7x7x7 k-point mesh
nwpw 
  monkhorst-pack 7 7 7
end
set nwpw:cif_filename nickel777.opt
driver; clear; maxiter 40; end; task band optimize ignore