[Wien] a question on case.inst
Jiang Jun
czjiangjun at hpsv.pku.edu.cn
Mon Dec 5 22:21:18 CET 2005
Thank you greatly.I will follow your suggestion and continue my work without
trying to change anything in case.inst
Best wishes!
Yours Jun Jiang
> Instgen will give you occupations that are guaranteed to work (by trial
> and error). They might be different from the atomic ground states, but
> that does not harm as this will go through the scf-cycle of the
> crystalline calculation later on. Conclusion: just continue with what
> instgen gives you.
>
> Stefaan
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