[Wien] Constrained DFT for excited state calculations

[Laurence Marks]

Maybe:
1) If it is magnetic, you might be able to use runfsm.
2) it might be possible using the semicore approach with two lapw1 runs,
one with an empty and the other with an occupied higher energy state.

Both might fail, and without more information it is hard to know.

---
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Wed, Jun 14, 2023, 18:10 Seyed Javad Hashemifar <hashemifar at iut.ac.ir>
wrote:

> Dear Wien2k developers and users
>
> Is  Wien2k able to perform constrained DFT calculations for excited states
> study?
>
> More specifically, I want to empty the Nth state and occupy the (N+1)th
> level.
>
> Bests
>
> S. Javad Hashemifar
>
>
> --
> ------------------------------
> S. Javad Hashemifar, PhD
> Professor, Department of Physics
> Isfahan University of Technology, Iran
> Personal web page: https://hashemifar.iut.ac.ir
>
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