[Wien] Constrained DFT for excited state calculations

[Seyed Javad Hashemifar]

sounds interesting, thank you!

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S. Javad Hashemifar, PhD
Professor, Department of Physics
Isfahan University of Technology, Iran
Personal web page: https://hashemifar.iut.ac.ir [1]

On 2023-06-14 19:56, Peter Blaha wrote:

> 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 [1]
>> 
>> _______________________________________________
>> Wien mailing list
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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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Links:
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[1] https://hashemifar.iut.ac.ir/
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