[Wien] ELF calculation

[Bon, Marta]

Thank you very much for the fast answer.

Just for my curiosity (and for my future projects):
If I want to plot the ELF after a PBE calculation, what is the corresponding case.in0 file to prepare? 
It' s not clear to me which option I should select for the indxc.

Thank you again

Marta

> -----Original Message-----
> From: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf
> Of tran at theochem.tuwien.ac.at
> Sent: Wednesday, June 06, 2018 11:41 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] ELF calculation
> 
> 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
> >
> >
> >