hi
many a times i have faced the situation that after relaxing a structure and use the CONTCAR for a subsequent static run, why it poses converging issues? it some times need very high NELM value to get converge, or some times, even very high NELM it doesnt converge.
any probable reason?
Is there a situation we can consider the relaxed structure energy safely without running a static run?
Regards
Why a relaxed structure doesn't converge in static run
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SKM
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henrique_miranda
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Re: Why a relaxed structure doesn't converge in static run
There are many reasons why this might happen.
I don't want to give a very general answer that might not apply to your (or another user's case).
Could you please share INCAR, KPOINTS, POSCAR, OUTCAR and OSZICAR for the example you have in mind?
I don't want to give a very general answer that might not apply to your (or another user's case).
Could you please share INCAR, KPOINTS, POSCAR, OUTCAR and OSZICAR for the example you have in mind?