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: