[Wien] Vol_optimization

[Yushan Wang]

hi, I encountered such kind of ploblem before while I was trying to
optimize the TiO2, and in my calculation, the step appears at the minimal
energy point. but after I changed the case.inm from 5.0-1.0, that step
went away.

yushan wang

On Wed, 3 Dec 2003, Kulkova S.E. wrote:

> Dear Wien users,
>
> I performed the volume optimization of InP structure and in the result I got
> approximation of E(V) as the stepped  curve. It was first time in my
> practice.  What does it mean?
>
>
> With best wishes, Daniil Khanin
> PhD Student
>
> Institute of Strength Physics and Material Sciences
> of RAS
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>