input_alt_template

# Description of run.
description="C60 example using Davidson diagonalization"


# Wavefunction grid
processor_grid = "4 2 2"
wavefunction_grid="48 50 52"
localize_projectors = "false"
localize_localpp = "false"
occupations_type = "Fixed"
potential_grid_refinement="2"
renormalize_forces = "false"
force_grad_order = "0"
states_count_and_occupation = "1 2.0 3 0.6666666666 5 0.0"
kohn_sham_fd_order="8"
output_wave_function_file = "/dev/null"

# Units for bravais_lattice_type and atoms
#crds_units=
#"Bohr"
#"Angstrom"

bravais_lattice_type="Cubic Primitive"

# Lattice constants 
a_length="20.0"
b_length="20.0"
c_length="20.0"
alpha="0.0"
beta="0.0"
gamma="0.0"

start_mode="LCAO Start"
#start_mode="Restart From File"

calculation_mode="Quench Electrons"
#calculation_mode="Relax Structure"

kohn_sham_solver="davidson"
subdiag_driver="scalapack"
charge_mixing_type = "Broyden"
charge_density_mixing = "0.7"
kohn_sham_mucycles = "3"
max_scf_steps="20"
potential_acceleration_constant_step="1.0"
write_data_period="50"

# Criterion used to judge SCF convergency 
energy_convergence_criterion="1.0e-18"
rms_convergence_criterion = "1.0e-10"

atomic_coordinate_type="Cell Relative"

alt_laplacian = "true"
# List  atomic symbol, coordinates, and movable flag (1 == movable) 
# symbol and coordinates are required, moveable is optional, default is 1