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

Torsten Andersen thor at physik.uni-kl.de
Tue Nov 14 09:23:07 CET 2006

Dear Mr. Davis,

at different pressure, the material probably has different lattices. 
These might be estimated from experiment on similar materials if there 
aren't any on the material you investigate. What you do is you use 
OPTIMIZE to volume optimize each lattice, and IF there is a minimum, you 
_might_ (or not) have a candidate for a high-pressure phase. I would 
suggest you forget about MINI at the beginning.

Best regards,
Torsten Andersen.

Joey Davis wrote:
> Dear all  I want to do the volume optimization of a
>  orthorhombic lattice (space group Pnma), 
> and I need the lattice parameters of this lattice under different pressure. Further more, 
> I need to determine the equilibrium position of all individual atoms in this lattice under 
> different pressure.  I only know some basic using methods of OPTIMIZE (for example cubic lattice) and MINI, 
> what should I do?                                     Thanks in advance and 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/

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