band

Module to write input files for QE band calculations

Functions

main()	main function
write_band_input(material_id, compound_name, ...)	Function to write band.in file to process a bandstructure .freq.gp file in Quantum ESPRESSO calculations.

band.write_band_input(material_id, compound_name, prefix, dynamic_matrix)

Function to write band.in file to process a bandstructure .freq.gp file in Quantum ESPRESSO calculations.

Parameters: - material_id (str): Materials ID of the compound.. - compound_name (str): Compound name. - prefix (str): Prefix used in the QE calculations. - dynamic_matrix (str): Bandstructure file to process.

Returns: None

band.main()

main function