It depends, but when you are lucky and have a reasonable gap: yes.
modify case.in2 and reduce NE by one.
copy case.in1 to case.in1sc, and the same with case.in2
edit case.in2sc and increase NE by 2 (by one of the original) and put
Emin to the previous (scf) EFermi.
run_lapw ...
In this way you get two densities, one of NE-1 electrons and one with 1
electron.
However, EF may change and you may have to adapt Emin during this scf cycle.
One would need to change the code and read a NBAND_min, ....
PS: I tried this once but failed, because I wanted to occupy the "LUMO"
state, which was of p-y character. My hope was, that this would lead to
forces and move the atom somewhere else. However, during occupation of
this py state it got shifted up in energy and another orbital became the
"LUMO", so my relaxation was not due to this additional py electron, but
something else ....
Am 14.06.2023 um 17:09 schrieb Seyed Javad Hashemifar:
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
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.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
