[Wien] Volume optimization and equilibrium position of atoms in orthorhombic lattice

[Torsten Andersen]

Dear Mr. Davis,

then use "optimize". It does volume optimization. With the optimized 
volume, you can then use "mini" to adjust internal paramters, if there 
are any. Then "optimize" again, and so on... there is, as far as I know, 
no method to optimize both the internal parameters and the volume in one 
step. Of course, if you are lucky, this loop ends fast.

Best regards,
Torsten Andersen.

Joey Davis wrote:
> Dear Andersen
> I know that it is not easy to do the volume optimization in WIEN2k,
> I want to know how to do the volume optimization of the orthorhombic lattice
> (space group Pnma) without phase transition.
> 
> Thanks in advance. Best wishes
> Joey Davis
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/