[Wien] RMT parameter

[Stefaan Cottenier]

> > I wish to use the potential/charge density of the above calculation for
> > almost touching TM and host MT spheres ie with larger RMT in case.struct
> > so that I dont have to start from scratch(saving the time) and converge
to
> > ground state quickly- a kind of non-self consistent calculation like we
do
> > for band structure after the self-consistent run.
>
> 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).

Stefaan