[Wien] Optimization of orthorhombic and monoclinic structure.

[Gavin Abo]

Suggested reading:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html

On 9/16/2020 12:18 AM, Ramsewak Kashyap wrote:
> Dear Wien2k team/users,
> Which method is best for optimizing orthorhombic structure: i) option 
> (6) "Vary A,B,C (3-D case)" or ii) optimization by volume > then> b/a 
> > then > c/a . and for monoclinic also, is this method applicable or 
> not? If not then which one is most appropriate?
>
> With regards,
> Ramsewak
> Applied Nuclear Physics Division
> Saha Institute of Nuclear Physics
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