#
#                silicon in distorted diamond structure
#

begin pw_jobs
pw_job scf
end pw_jobs

job relax

relax_max_iter 10

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

begin coordinates
newtype Si
coord  -.0   -0.  -0.
coord  0.250   0.250  0.25
end coordinates

#
#  the lattice vectors in cartesian coordinates
#

begin latticevecs
coord 0.4    0.54  0.0
coord 0.0    0.45  0.53
coord 0.55   0.0 0.35
volume  361.2900
end latticevecs

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

k_grid 4 4 4 
k_grid_shift 0.5 0.5 0.5

# number of bands. Take one more than necessary

number_bands 4

# 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 5

screening_type atomic

potential_convergence_criterion 1e-6

pp_format 3

begin pseudopotential
pp_data 1 2. 2. 0.0
end pseudopotential

diagonalization_method Grassmann