Why a relaxed structure doesn't converge in static run
Posted: Mon Dec 06, 2021 1:53 pm
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
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