[Wien] ELF calculation

[tran at theochem.tuwien.ac.at]

Hi,

No it is not possible. The calculation of ELF (in lapw0) should in
principle be done only after a PBE calculation. If another functional
(e.g., PBE+U) is used, then ELF will be incorrectly calculated
(but it is difficult to say how wrong it will be).

FT

On Wednesday 2018-06-06 11:12, Bon, Marta wrote:

>Date: Wed, 6 Jun 2018 11:12:47
>From: "Bon, Marta" <Marta.Bon at empa.ch>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] ELF calculation
>
>
>Dear Wien2k users and developers,
>
> 
>
>I would like to calculate the electron localization function (ELF), after
>having performed a PBE+U calculation with Wien2k.
>
>Is it possible (with lapw0)?
>
>If yes, can someone show me the case.in0 file for that?
>
> 
>
> 
>
>Thank you very much
>
> 
>
> 
>
>Marta
>
>
>