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5:36 AM
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Q: Why my Relax calculation is not stopping?

Joyal sunnyI'm conducting a relaxation calculation on a mono-layer of MoS2 with a 3x3x1 super-cell, where one Molybdenum (Mo) atom is substituted with a Palladium (Pd) atom. However, the calculation is not converging. What could be the possible reasons for the this infinite run time? Will there be any point...

 

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