[Wien] Energy is converge but charge is not good converge,why?

Tuo Cai tcai11b at imr.ac.cn
Sun Oct 6 08:22:01 CEST 2013


Dear everyone,


I have calculated the Ni slab, when the energy was converge, I found that the charge is not good converge. I do not know why this case is happened and if or not this case  is correct. Please give me much suggestion or other understanding. Thanks in advance.


Best regards,


Tuo Cai



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Tuo Cai (Ph.D. candidate 2011)
Materials Fatigue and Fracture Division,
Shenyang National Laboratory for Materials Science,
Institute of Metal Research, Chinese Academy of Sciences,
72 Wenhua Road, Shenyang, 110016, P. R. China
Tel: +86-24-83978023
Email: tcai11b at imr.ac.cn; tuocai at gmail.com
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