### Re: [Wien] Atomic muffin tin potential output

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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von pluto via Wien [wien@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@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 ___ Wien mailing list Wien@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

### Re: [Wien] Atomic muffin tin potential output

The muffin tin (spherically symmetric potential inside spheres, zero in interstitial) is stored in case.vsp (up/dn). It is stored as r*V in Ry (so that the first point is nearly 2*Z). Regards Peter Blaha Am 14.01.2024 um 02:14 schrieb pluto via Wien: 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@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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@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