[Wien] ELF calculation

[tran at theochem.tuwien.ac.at]

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
>>>
>>>
>>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>