Author Topic: Run Time Error on phonon  (Read 2287 times)

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Offline rose

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Run Time Error on phonon
« 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

Offline Anders Blom

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Re: Run Time Error on phonon
« Reply #1 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.