QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: janusz on June 20, 2023, 10:59

Title: Phonon Density of States
Post by: janusz on June 20, 2023, 10:59

Is there a way to extract the Phonon Density of States for different types of Phonons (Optical, acoustic), ie. linked to specific phonon energy bands?

Title: Re: Phonon Density of States
Post by: Anders Blom on June 21, 2023, 22:34

It's probably doable, but not so elegantly, because they only keyword to control this is how many bands to include (but it always starts counting from 0). So, if you want the DOS for e.g. bands 10-15, you would have to compute the DOS for 11 bands, then 16 bands, and finally subtract the results (again, keep in mind the counting starts from zero).