[Wien] non-rectangular cell

[Peter Blaha]

I still don't know where it "works" and where it does not.

Now you say:

> > b) Forces can be "wrong", when R0 for a heavier element (Mn) is too large.
> > While the R0 for Si might be ok, for Mn it might be not.
>
> Be sure I will check for smaller R0 but you should consider I used of this value in rectangular cell
> and it has not such a big influence.

Thus I read from your mails: "in rectangular cell it does not have a big
influence".

So in which cell is the problem?

What is the difference between the cases where it works and where it does not ?


                                      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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