[Wien] New_super.clmsum

[Peter Blaha]

This file is used in the charge-density extrapolation to the next volume
(by clmextrapol_lapw).

You can comment out this call (and the clmextrapol lines).

However, if you get "different" results" with/without extrapolation it
is either a "complicated" (magnetic ?, LDA+U ?) case or something
else is wrong.

And if you get different results, who tells you which are ok ?


ÕÔÓÀºì schrieb:
> Dear Prof. Blaha and WIEN2kers,
>    I'm sorry to trouble you again. Following is my question.
>    When doing volume optimization, command '*/x dstart -super/*' will 
> generate new_super.clmsum. My question is that where and when file 
> new_super.clmsum will be used Is it necessary to execute '*/x dstart 
> -super/*' in 'optimize.job'? I found I can got different result if I 
> don't execute '*/x dstart -super/*'.
> 
> Best wishes.
> Sincerely,
> Yong-Hong Zhao
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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