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 <hashemi...@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 > > _______________________________________________ > 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 >
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