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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.
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