[Wien] non-rectangular cell

[Mahbube Hortamani]

Dear Prof. Blaha,
This problem is only in non rectangular cell, as Laurence Marks recommended I am using of  port switch for
force minimization.
Also I am checking for smaller R0 for Mn and Si, I will announce you its result.
thank you.
Mahbube.

Peter Blaha wrote:

> 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
> --------------------------------------------------------------------------
> 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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--
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Mahbube Hortamani

Fritz-Haber-Institut
der Max-Planck-Gesellschaft
Abteilung Theorie
Faradayweg 4-6
D-14 195 Berlin-Dahlem / Germany

Phone  : ++49-30-8413 4820
Fax    : ++49-30-8413 4701
E-mail : hortaman at fhi-berlin.mpg.de
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