QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: huckelbuckel on February 9, 2012, 06:10

Title: Phonon dispersion curves
Post by: huckelbuckel on February 9, 2012, 06:10

In atk 11.8.2 is there a way to draw phonon dispersion curves (for nanoribbon or some other configuration) to check stability??

Title: Re: Phonon dispersion curves
Post by: Anders Blom on February 9, 2012, 10:15

No, this functionality is not yet implemented. It's considered as a potential addition to ATK 12.8, but that's still a bit too early to say for sure.

Title: Re: Phonon dispersion curves
Post by: zh on February 10, 2012, 03:00

Since ATK12.8 can calculate the forces on atoms, you may combine it with other free codes (e.g., PHON, Phonopy, Frophon) based on the frozen phonon approximation to calculate the phonon.
http://phonopy.sourceforge.net/
http://fropho.sourceforge.net/

Title: Re: Phonon dispersion curves
Post by: huckelbuckel on February 10, 2012, 06:47

hi thanks this is useful... :D .as of now is there an indirect manual way through which i can try my hands on phonopy/fropho??. I have installed python on my sytem separately.Also, all files are linux/unix based i find no windows installer files for phonopy.

Title: Re: Phonon dispersion curves
Post by: zh on February 11, 2012, 13:09

For the installment and use of Phonopy, please consult its manual or supporter.