In the MD runs, i am following DAV method. But after finite iterations , it shows SETLYM ERROR. Kinetic energy becomes NaN and hence the total energy and ends with SETYLM Error.
What could be the reason and how to overcome?
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please, first of all, check if the ionic configuration which lead to that error is reasonable (concerning ion-ion distances,.....). In case it is not, decrease POTIM and increase the precision of your calculation
Last edited by admin on Fri Feb 02, 2007 4:04 pm, edited 1 time in total.