[Wien] optimize the structure by WIEN2k

[Peter Blaha]

> I try to calculate the EFG for two N sites in the crystals of
> Ammonium Nitrate, however, nitrate has a dynamic structure, which are very
> sensitive to temperature, i.e., the temperature difference of 5 degree
> already caused the phase change.
>
> So my question is: can I optimze the structures of these nitrates phases
> at specific temperatures?

No, you cannot.
What you can try is to optimize each of the two phases individually. If
you are lucky, both are "meta"-stable and "coexist in the calculations.
But your calculations are always at T=0.


                                      P.Blaha
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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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