QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rose on December 27, 2014, 06:56

Title: Run Time Error on phonon
Post by: rose on December 27, 2014, 06:56

To all
i use atk 2014.1 trial license. I run phonon band-structure for 72 carbon atoms. However, i got "terminate rum time error". can it be problem in my structure or ATK??! I use Windows version with i7-8G RAM,

thanks

Title: Re: Run Time Error on phonon
Post by: Anders Blom on December 27, 2014, 07:47

Out of memory. You need to be careful when doing these calculations - e.g. check your k-point sampling. You can also limit the number of repetitions. See tutorial! Or, my suggestion: use a classical potential, you'll get pretty good results in no time, compared to waiting very (very!) long time for DFT.