[Wien] ELF calculation

[Bon, Marta]

13.1

> -----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 11:56 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] ELF calculation
> 
> Which version of WIEN2k are you using?
> 
> On Wednesday 2018-06-06 11:52, Bon, Marta wrote:
> 
> >Date: Wed, 6 Jun 2018 11:52:43
> >From: "Bon, Marta" <Marta.Bon at empa.ch>
> >Reply-To: A Mailing list for WIEN2k users
> ><wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >Subject: Re: [Wien] ELF calculation
> >
> > 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
> >>>
> >>>
> >>>
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