#
#                Gallium Arsenide in diamond structure
#

begin pw_jobs
pw_job scf
end pw_jobs

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

super_cell 4 4 4

begin coordinates
newtype Ga
coord  -.0  -0.0  -0.0
newtype As
coord  0.250   0.250  0.25
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   305.5274

end latticevecs

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

number_symmetry_ops 24

k_grid 1 1 1
k_grid_shift 0.5 0.5 0.5

# number of bands. 

number_bands 256

accuracy_diag 1e-12

# various energy cutoffs in Ry

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

number_bands_fft 16

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

submatrix_energy_cutoff 3

screening_type atomic

diagonalization_method Grassmann

potential_convergence_criterion 1e-6
energy_convergence_criterion 1e-8

max_iter_scfloop 1

pp_format 2

output_flags diagconv_timing_diagperf