#
#                silicon in diamond structure
#

begin pw_jobs
pw_job scf
end pw_jobs

# --------------------------- STRUCTURE --------------------------------
#
# the coordinates of the atoms
#

super_cell 6 6 6

begin coordinates
newtype Si
coord  -.125   -0.125  -0.125
coord  0.1250   0.1250  0.125
end coordinates

#
#  the lattice vectors in cartesian coordinates
#

begin latticevecs
coord 0.5    0.5  0.0
coord 0.0    0.5  0.5
coord 0.5   0.0 0.5
volume 261.2900

end latticevecs

#
# -------------------- PW PROGRAM PARAMETERS -------------------------------
#

k_grid 1 1 1
k_grid_shift 0. 0. 0.

# number of bands.
number_bands 864

# energy_cutoff [Ry]: determines size of hamiltonian matrix. Crank this one up
#                     to get large problem sizes.
energy_cutoff 25

# submatrix_energy_cutoff[Ry]:  determines size of submatrix for first diag
submatrix_energy_cutoff 1

max_iter_diag 5

optimize insulator

NLPP_rspace .true.
NLPP_rcut  3.2

number_bands_fft 8

screening_type atomic

potential_convergence_criterion 1e-6

pp_format 3
begin pseudopotential
pp_data 1 2.0 2.0 0.0
end pseudopotential

diagonalization_method Grassmann

output_flags diagconv_timing_diagperf

randomize_diag_start_guess 0.5