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input
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# **** Setup ****
description="Short description of the input file"
start_mode="LCAO Start"
calculation_mode="Quench Electrons"
relax_method="Fast Relax"
exchange_correlation_type="LDA"
bravais_lattice_type="Orthorhombic Primitive"
system_charge="0.0"
#space grid and processor grid control
wavefunction_grid="16 16 16"
potential_grid_refinement="2 "
fine_grid_non_local_pp="4 "
processor_grid="1 1 1"
kpoint_mesh="1 1 1"
kpoint_is_shift="0 0 0"
# **** Units ****
length_units="Bohr"
atomic_coordinate_type="Absolute"
# *****Occupation *****
occupations_type="Fermi Dirac"
occupation_electron_temperature_eV="0.1"
occupation_number_mixing="0.3"
# **** Multigrid ****
kohn_sham_mg_levels="2"
poisson_mg_levels="2"
kohn_sham_time_step="1.0"
poisson_time_step="1.35"
# **** IO control ****
write_eigvals_period="10"
md_steps_til_write_waves="10"
input_wave_function_file="Wave/wave"
output_wave_function_file="Wave/wave"
# **** Pseudopotential ****
pseudopotential="
C ../C.pp
"
atomic_orbital_files="
C ../C-atom/Wave/wave
"
# **** MD/Relax controls ****
max_md_steps="10"
relax_max_force="1e-3"
ionic_time_step="45"
relax_dynamic_timestep="true"
# **** Mixing controls ****
charge_density_mixing="0.1"
projector_mixing="0.1"
charge_mixing_type="Pulay"
charge_pulay_order="5"
charge_pulay_scale="0.5"
charge_pulay_refresh="100"
# **** SCF controls ****
max_scf_steps="100"
rms_convergence_criterion="1e-7"
# **** Lattice constants ****
atoms="
C 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 1
C 3.363713842438e+00 3.363713842438e+00 0.000000000000e+00 1
C 3.363713842438e+00 0.000000000000e+00 3.363713842438e+00 1
C 0.000000000000e+00 3.363713842438e+00 3.363713842438e+00 1
C 1.681856921219e+00 1.681856921219e+00 1.681856921219e+00 1
C 5.045570763658e+00 5.045570763658e+00 1.681856921219e+00 1
C 5.045570763658e+00 1.681856921219e+00 5.045570763658e+00 1
C 1.681856921219e+00 5.045570763658e+00 5.045570763658e+00 1
"
a_length="6.72742768488"
b_length="6.72742768488"
c_length="6.72742768488"