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.
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class_choice


  • type: integer
  • dimension: scalar
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convert_to_supa

Create new primitive cell using supa.
  • type: int-array
  • dimension:
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cscl


  • type: bool
  • dimension:
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degub

Defines the verbosity of error handling and may invoke basic tests.
  • type: bool
  • dimension:
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diamond


  • type: bool
  • dimension:
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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:
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dynamical_matrix_imag

The imaginary part of the dynamical matrix.
  • type: float-array
  • dimension:
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dynamical_matrix_real

The real part of the dynamical matrix.
  • type: float-array
  • dimension:
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flourite


  • type: bool
  • dimension:
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graphene


  • type: bool
  • dimension:
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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.
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input_xtal_format

Convention for crystal structure input (e.g. vasp, QE, abinit, etc).
  • type: string
  • dimension:
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irr_reps


  • type: string-array
  • dimension:
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lattice_vectors

Lattice vectors in three dimensions, stored in a matrix \(\hat a\).
  • type: float-array
  • dimension: \(3\times3\)
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output_xtal_format

Convention for crystal structure output (e.g. vasp, QE, abinit, etc).
  • type: string
  • dimension:
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permute_atoms

Permute the atoms.
  • type: int-array
  • dimension:
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perovskite


  • type: bool
  • dimension:
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perovskite2


  • type: bool
  • dimension:
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pg


  • type: string
  • dimension:
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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:
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print_cartesian

Print atom positions in Cartesian coordinates.
  • type: bool
  • dimension:
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print_irr_reps


  • type: bool
  • dimension:
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print_irr_vector_stack

Print the irreducible representation vectors as a row stacked matrix.
  • type: bool
  • dimension:
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print_irr_vectors


  • type: bool
  • dimension:
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print_lattice

Print lattice vector information.
  • type: bool
  • dimension:
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print_reciprocal_lattice

Print reciprocal lattice vector information.
  • type: bool
  • dimension:
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qpoint

A point in reciprocal space when dealing with phonons.
  • type: float-array
  • dimension: 3
  • scripts:

qpt


  • type: float-array
  • dimension:
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rocksalt


  • type: bool
  • dimension:
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shift_into_cell

Shift atoms such that they are within the conventional unit cell.
  • type: bool
  • dimension:
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shift_origin

Shift the origin, where the shift is specified in lattice coordinates.
  • type: int-array
  • dimension:
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species_names

The name of the species of the structure.
  • type: string-array
  • dimension:
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strict_input

If true, the provided input tags must be known to the command line interface.
  • type: bool
  • dimension:
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supa_flourite


  • type: bool
  • dimension:
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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:
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tensor_rank

The rank of the tensor to be symmetrized.
  • type: int
  • dimension:
  • scripts: