[Wien] Constrained DFT for excited state calculations

[Peter Blaha]

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
>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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