QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sabyasachi Sen on November 25, 2017, 12:01

Title: Problem in running phonon bandstructure
Post by: Sabyasachi Sen on November 25, 2017, 12:01

I am facing repetitive problem in running the attached phonon band structure run, kindly suggest where to improve.

Title: Re: Problem in running phonon bandstructure
Post by: Petr Khomyakov on November 25, 2017, 15:24

You have to set a Calculator, e.g., ATK DFT or ATK Force Field, as there is no calculator in your script, so ATK does not know what method and parameters to use for phonon calculations.