title "brucite testing - not using symmetry"
echo

memory 1500 mb

#permanent_dir ./perm332
#scratch_dir   ./perm332

geometry nocenter noautosym noautoz print 
  system crystal 
    lat_a 3.14979
    lat_b 3.14979
    lat_c 4.7702
    alpha 90.0
    beta  90.0
    gamma 120.0
  end

Mg           0.000000      0.000000      0.000000
O            0.333333     -0.333333      0.220300
O           -0.333333      0.333333     -0.220300
H            0.333333     -0.333333      0.413000
H           -0.333333      0.333333     -0.413000
end 
set nwpw:cif_filename brucite-nosym

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


#***** setup the nwpw gamma point code ****
nwpw
   ewald_rcut 3.0
   ewald_ncut 8
   xc pbe96
   lmbfgs
   monkhorst-pack 3 3 2
   np_dimensions -1 -1 4
end

driver
   clear
   maxiter 151
end

set includestress  .true.          # tell driver to optimize unit cell
set includelattice .true.

task band optimize ignore