pytopomat.vasp2trace_caller

Interface to vasp2trace.

Classes

Vasp2Trace2Caller(folder_name)

Run vasp2trace_v2 to find the set of irreducible representations at each maximal k-vec of a space group, given the eigenvalues.

Vasp2TraceCaller(folder_name)

Run vasp2trace to find the set of irreducible representations at each maximal k-vec of a space group, given the eigenvalues.

Vasp2TraceOutput(vasp2trace_output[, …])

This class processes results from vasp2trace to classify material band topology and give topological invariants.
class pytopomat.vasp2trace_caller.Vasp2TraceOutput(vasp2trace_output, num_occ_bands=None, soc=None, num_symm_ops=None, symm_ops=None, num_max_kvec=None, kvecs=None, num_kvec_symm_ops=None, symm_ops_in_little_cogroup=None, traces=None)[source]

Bases: monty.json.MSONable

This class processes results from vasp2trace to classify material band topology and give topological invariants.

Refer to http://www.cryst.ehu.es/html/cryst/topological/File_Description.txt for further explanation of parameters.

Parameters

  • vasp2trace_stdout (txt file) – stdout from running vasp2trace.

  • num_occ_bands (int) – Number of occupied bands.

  • soc (int) – 0: no spin-orbit, 1: yes spin-orbit

  • num_symm_ops (int) – Number of symmetry operations.

  • symm_ops (list) – Each row is a symmetry operation (with spinor components if soc is enabled)

  • num_max_kvec (int) – Number of maximal k-vectors.

  • kvecs (list) – Each row is a k-vector.

  • num_kvec_symm_ops (dict) – {kvec_index: number of symm operations in the little cogroup of the kvec}.

  • symm_ops_in_little_cogroup (dict) – {kvec_index: int indices that correspond to symm_ops}

  • traces (dict) – band index, band degeneracy, energy eigenval, Re eigenval, Im eigenval for each symm op in the little cogroup