generate_wavefunction_coefficients

atomate2.vasp.jobs.amset.generate_wavefunction_coefficients(dir_name)[source]

Generate wavefunction.h5 file using amset.

Parameters:

dir_name (str) – Directory containing WAVECAR and vasprun.xml files (can be gzipped).

Returns:

A dictionary with the keys:

  • ”dir_name” (str): containing the directory where the wavefunction.h5 file was generated.

  • ”log” (str): The output log from amset wave.

  • ”ibands” (Tuple[List[int], …]): The bands included in the wavefunction.h5 file. Given as a tuple of one or two lists (one for each spin channel). The bands indices are zero indexed.

Return type:

dict