#
#                silicon in diamond structure
#

begin pw_jobs
pw_job scf
end pw_jobs

job MD

ensemble_type 1

MD_temp 500

MD_time_step 3

MD_max_iter 30

# --------------------------- 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 0.5    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 4 4 4
k_grid_shift 0.5 0.5 0.5

# number of bands.

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-4

pp_format 3
begin pseudopotential
pp_data 1 2.0 2.0 0.0
end pseudopotential

#max_iter_diag 60
#optimize insulator

diagonalization_method Grassmann

accuracy_diag 1e-12