Input Tags
basis_atoms
Basis atoms of the crystal structure.
- type: dict-float-array
- dimension: scalar \( \leftrightarrow N_{j}\times3\) where \(j\) labels species of atom.
- scripts:
class_choice
- type: integer
- dimension: scalar
- scripts:
convert_to_supa
Create new primitive cell using supa.
- type: int-array
- dimension:
- scripts:
cscl
- type: bool
- dimension:
- scripts:
degub
Defines the verbosity of error handling and may invoke basic tests.
- type: bool
- dimension:
- scripts:
diamond
- type: bool
- dimension:
- scripts:
displaced_crystal
The name of a yaml file containing a crystal structure which will be projected onto displacements that transform like irreducible representations.
- type: str
- dimension:
- scripts:
dynamical_matrix_imag
The imaginary part of the dynamical matrix.
- type: float-array
- dimension:
- scripts:
dynamical_matrix_real
The real part of the dynamical matrix.
- type: float-array
- dimension:
- scripts:
flourite
- type: bool
- dimension:
- scripts:
graphene
- type: bool
- dimension:
- scripts:
input_files
Name of yaml files containing input tags which will be read.
- type: string-array
- dimension: N, where N is the number of files provided.
- scripts:
input_xtal_format
Convention for crystal structure input (e.g. vasp, QE, abinit, etc).
- type: string
- dimension:
- scripts:
irr_reps
- type: string-array
- dimension:
- scripts:
lattice_vectors
Lattice vectors in three dimensions, stored in a matrix \(\hat a\).
- type: float-array
- dimension: \(3\times3\)
- scripts:
output_xtal_format
Convention for crystal structure output (e.g. vasp, QE, abinit, etc).
- type: string
- dimension:
- scripts:
permute_atoms
Permute the atoms.
- type: int-array
- dimension:
- scripts:
perovskite
- type: bool
- dimension:
- scripts:
perovskite2
- type: bool
- dimension:
- scripts:
pg
- type: string
- dimension:
- scripts:
point_group
The name of the point group of the space group.
- type: str
- dimension: scalar
- scripts:
precision
Sets the number of decimal places that are retained when testing a floating point equality.
- type: int
- dimension:
- scripts:
print_cartesian
Print atom positions in Cartesian coordinates.
- type: bool
- dimension:
- scripts:
print_irr_reps
- type: bool
- dimension:
- scripts:
print_irr_vector_stack
Print the irreducible representation vectors as a row stacked matrix.
- type: bool
- dimension:
- scripts:
print_irr_vectors
- type: bool
- dimension:
- scripts:
print_lattice
Print lattice vector information.
- type: bool
- dimension:
- scripts:
print_reciprocal_lattice
Print reciprocal lattice vector information.
- type: bool
- dimension:
- scripts:
qpoint
A point in reciprocal space when dealing with phonons.
- type: float-array
- dimension: 3
- scripts:
qpt
- type: float-array
- dimension:
- scripts:
rocksalt
- type: bool
- dimension:
- scripts:
shift_into_cell
Shift atoms such that they are within the conventional unit cell.
- type: bool
- dimension:
- scripts:
shift_origin
Shift the origin, where the shift is specified in lattice coordinates.
- type: int-array
- dimension:
- scripts:
species_names
The name of the species of the structure.
- type: string-array
- dimension:
- scripts:
strict_input
If true, the provided input tags must be known to the command line interface.
- type: bool
- dimension:
- scripts:
supa_flourite
- type: bool
- dimension:
- scripts:
supercell_matrix
A matrix of integers \( \hat S_{BZ}\) that multiplies the lattice vector matrix to yield the supercell lattice vectors, \(\hat S_{BZ}\hat a\).
- type: int-array
- dimension: \(3\times3\)
- scripts:
symmetric
- type: bool
- dimension:
- scripts:
tensor_rank
The rank of the tensor to be symmetrized.
- type: int
- dimension:
- scripts: