[Wien] RMT parameter

[Peter Blaha]

> > You have to generate a program which reads the original struct and clmsum
> > clmup/dn files and interpolates / extrapolates the density to the new
> > radial mesh provided in a new struct file.
>
> I didn't realize this was so easily possible. Such a program would be a
> convenient tool. If somebody feels the desire to write such program in a
> clean and compatible way.... do it ! There are situations where it could
> save a lot of time, e.g. when you want to compare total energies of several
> complicated structures that do not have identical spheres (speed issues in
> relaxation could have forced you to choose them differently).

Don't expect to much! You still must go to scf and depending on the
change of RMT this could require some iterations.



                                      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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