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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
}