[Wien] ELF calculation

[tran at theochem.tuwien.ac.at]

It seems that ELF was not yet implemented in WIEN2k 13.1.
As suggested by Victor, critic2 is probably a better choice.
In addition, the plotting of the ELF function (calculated in
lapw0) shows really huge discontinuities at the atomic spheres
boundaries.


On Wednesday 2018-06-06 11:58, Bon, Marta wrote:

>Date: Wed, 6 Jun 2018 11:58:40
>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
>
> 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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