PhononModesFile

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PhononModesFile

Section System
Type string

Filename for the phonon modes file. This file is in plain text with the following format: Version: # Version number (currently ignored) Nmodes: # Number of modes in the file Np: # Number of primitive cells in the supercell, used to generate the modes

Comment line

frequency: # Frequency of first mode (in atomic units) # Normal mode eigenvector (for first atom) # Normal mode eigenvector (for second atom) … # repeated for all atoms in the unit cell frequency: # Frequency of second mode … Note that the order of atoms has to be the same as in the input (or geometry) file.


Source information