charged vacancy

Vasp transition state theory tools

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weiyidan
Posts: 52
Joined: Thu Mar 02, 2017 8:01 am

charged vacancy

Post by weiyidan »

as it is hard for charged vacancy to converge, how about doing calculation without setting nelect, then adding the nelect to do the vacancy with charge after the pre-converged structure? Is this method reliable ?
thanks for attention. 0.0
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