#
#             Palladium surface
#

begin pw_jobs
pw_job scf
end pw_jobs

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

begin coordinates
newtype Pd
coord  0.000   0.000  0.000
coord  0.500   0.500  0.500
end coordinates

#
#  the lattice vectors in cartesian coordinates
#

begin latticevecs
coord  6.5    0.000000000000    0.000000000000
coord  0.000000000000     3.25  3.25
coord  0.000000000000    -3.25  3.25
volume  198.566
end latticevecs

super_cell 5 1 1

super_cell_vac 3 0 0

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

k_grid 2 8 8 
k_grid_shift 0.5 0.5 0.5 

# number of bands. Take one more than necessary

number_bands 66

# various energy cutoffs in Ry

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

energy_cutoff 60

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

submatrix_energy_cutoff 10

screening_type atomic

potential_convergence_criterion 1e-4


mix_method pulay_kerker

#mix_method pulay_tf
#PTF_max_iter_cg 80
#PTF_num_init_pk 2
#max_iter_diag 5

pp_format 3

begin pseudopotential
pp_data 1 0.25 0.25 9.5
end pseudopotential

diagonalization_method Grassmann_metal

smearing_energy 0.1
smearing_method 6