Table 1 NEMO5 Gallium Arsenide Band-structure calculation inputdeck
From: NemoViz: a visual interactive system for atomistic simulations design
Structure { |
Material { |
name = GaAs |
tag = substrate |
crystal_structure = zincblende |
regions = (1) |
} |
Domain { |
name = structure1 |
type = pseudomorphic |
base_material = substrate |
dimension = (20,20,20) |
periodic = (true, true, true) |
regions = (1) |
crystal_direction1 = (1,0,0) |
crystal_direction2 = (0,1,0) |
crystal_direction3 = (0,0,1) |
} |
Geometry { |
Region { |
shape = cuboid |
region_number = 1 |
min = (0,0,0) |
max = (5,5,5) |
} |
} |
} |
Solvers { |
solver { |
name = my_schroedi |
type = Schroedinger |
set { |
domain = structure1 |
active_regions = (1) |
tb_basis = sp3d5sstar_SO |
job_list = (assemble_H, passivate_H, calculate_band_structure) |
output = (energies, eigenfunctions_VTK) |
charge_model = electron_hole |
automatic_threshold = true |
eigen_values_solver = krylovschur |
k_space_basis = cartesian |
k_points = [(0,0,0)] |
} |
} |
solver { |
name = my_overlap |
type = MatrixElements |
set { |
domain = structure1 |
active_regions = (1) |
operator = overlap |
wf_simulation = my_schroedi |
output_file = matrix_elements |
} |
} |
solver { |
name = my_structure |
type = Structure |
set { |
domain = structure1 |
active_atoms_only = true |
} |
} |
} |
Global { |
solve = (my_structure,my_schroedi,my_overlap) |
database = all.mat |
} |