QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Petra on June 28, 2018, 14:37

Title: Restart phonon band structure calculation
Post by: Petra on June 28, 2018, 14:37

Dear all,

I would like to ask how to restart a phonon band structure calculation (SO-GGA method), which includes a dynamical matrix calculation.
I've tried to restart it the way described in a tutorial ''Restarting a stopped calculation'' https://docs.quantumwise.com/tutorials/restarting_calculations/restarting_calculations.html , but I am afraid it works only for the restart of geometry optimization, because it is not working for me. My calculation was interrupted due to a time limit of my server after 20 days, already 4 out of 9 displacement files have been calculated.

Thank you!
Best regards,
Petra

Title: Re: Restart phonon band structure calculation
Post by: Petr Khomyakov on June 29, 2018, 10:38

Which version of QuantumATK are you using? The restart option for dynamical matrix is only available in the recent QuantumATK O-2018.06.

Title: Re: Restart phonon band structure calculation
Post by: Petra on June 29, 2018, 13:55

I am using the 2017.2 version, but I will download the new version and try it there, thank you!