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Relaxation of a Frenkel defect fails
Posted: Tue Jan 28, 2025 2:01 pm
by akretschmer
I am trying to relax a Frenkel defect (self-interstitial) of Cr. After the second ionic step some error occured and the output file tells me to submit a bug report.
Due to the nature of the defect some interatomic distances are a bit short, but the shortest distance is 1.43 A, which should be OK to relax. It has worked for other elements.
Re: Relaxation of a Frenkel defect fails
Posted: Tue Jan 28, 2025 3:43 pm
by alexey.tal
Dear akretschmer,
Thank you for your question.
In your INCAR I see that you didn't specify POTIM and it looks to me that the default value of 0.5 fs is too large in your case. So I would recommend you trying a smaller POTIM, for example 0.05. This should prevent the situation where your structure ends up in an unstable configuration.
Best wishes,
Alexey