[Wien] Atomic muffin tin potential output

[Fecher, Gerhard]

Dear Lukasz
you didn't tell which scattering program, is it similar to the one of Francesc Salvat and Ricardo Mayol (Computer Physics Communications 74 (1993) 358) ?
There is a subroutine (VCALC) in Salvats code that "creates" muffin tin potentials from the atomic potential.

If you like to use potentials from Wien2k. The muffin tin potential is constant (Zero) outside a certain distance from the core.
Therefore, one approach might be to calculate for an atom in a high symmetry structure (fcc or bcc) which is as close as possible to spherical
with a very large lattice parameter (much larger than the desired muffin tin radius where you cut the potential).  Maybe you can also play with the RMT's of the structure.  

There are various programs that use the muffin tin approach, starting with the one of Pendry (J.M. MacLaren et al. Computer Physics Communications 60 (1990) 365—389),
more modern and fully relativistic the one of Hubert Ebert's group (https://www.ebert.cup.uni-muenchen.de) or others. These you can use to create the muffin tin potentials self consistently.
Depending on your needs you may have to change the real space meshes and output of these codes.

You may also use potentials and densities from other atomistic codes (e.g. the one of Robert D. Cowan) as a base to construct muffin tin potentials using a similar method as Salvat.

PS.: Last millenium,  I played around with such approximated muffin tin potentials for scattering phases and photoemission matrix elements (core level).
However, in many cases the results from pure atomic potentials had been better than those from the muffin tin approach.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von pluto via Wien [wien at zeus.theochem.tuwien.ac.at]
Gesendet: Sonntag, 14. Januar 2024 02:14
An: A Mailing list for WIEN2k users
Cc: pluto
Betreff: [Wien] Atomic muffin tin potential output

Dear All,

An electron scattering program I am testing can take atomic muffin-tin
potential as an input.

Is there a convenient way to output such muffin tin potentials from
WIEN2k?

If not, then I would appreciate if you could advise on how to generate
such muffin tin potentials conveniently.

Best,
Lukasz
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html