[Wien] triclinic optimization

[Lawal Mohammed]

Dear Peter Blaha Sir,

Thank you for your reply.
Actually as you have mentioned that

    ....for a "triclinic" case a 6D search by E-tot only is hardly possible. 
somewhere here http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01914.html

I thought there is a way around it. 

With kind regards
Lawal Mohammed


On Sunday, April 13, 2014 11:01 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
 
You cannot optimize all 6 lattice parameters (a,b,c,,alpha,beta,gamma)
with wien2k (in a reasonable time).


Am 13.04.2014 09:25, schrieb Lawal Mohammed:
> Dear Developers and Users,
>
> I am trying to optimize lattice parameters for a triclinic crystal system, but there is no option for triclinic in the optimizer.
> Any hint in this regard is appreciated.
>
> Kind regards
> Lawal Mohammed
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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