phonband

Module to write input files to process phonon bandstructure

Functions

phonband_in()

Prepare input file for processing phonon bandstructure.

phonband.phonband_in()

Prepare input file for processing phonon bandstructure.

Usage: python script.py mpid compound prefix2

Args: - mpid (str): Materials Project ID. - compound (str): Compound name. - prefix2 (str): Prefix string used for file naming.

This function creates an input file named ‘phonband-mpid-compound.in’ within the ‘scf_dir’ directory. It writes the following contents into the file: 1. The frequency file name (prefix2 without single quotes + ‘.freq’). 2. Frequency range: 0 to 5000. 3. Output file for plotting the frequency: ‘freq.plot’. 4. Output postscript file for plotting: ‘freq.ps’. 5. Smearing parameter: 0.0. 6. Broadening parameters: 100.0 and 0.0.

This script is typically run within the ‘create-inputs’ bash script.