[Wien] Charged cells using hybrid functionals

[Marcelo Barbosa]

Dear Xavier,

Thank you very much for your advice.

This seems to be a nice workaround, despite of the fact of probably needing the use of bigger supercells in order to separate the two probes by enough space, which will make the hybrid calculation even more time consuming.
However, since it is the only solution by now, I will give it a try.

Best regards,
Marcelo

> On 24 Jan 2018, at 14:23, Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr> wrote:
> 
> Dear Marcelo
> 
> Another option would be to do a chemical substitution of one element far from the probed atom, for which you want to estimate EFG, in such a way to compensate the charge. 
> This will allow you to use hybrid. Indeed, EFG is a local probe and thus using a supercell with a reasonnable separation between the probe and the compensation charge element (10 angström) you will have relevant results. 
> Cheers
> 
> Xavier
> 
> Le 24/01/2018 à 04:27, Marcelo Barbosa a écrit :
>> Dear Gavin,
>> 
>> Thank you very much for your answer.
>> 
>> Since hybrid functional calculations for charged cells is still not possible, do you think that a plausible approach to compare the EFG of different charged states using hybrid functionals could be done by calculating the variation in each EFG orbital component from PBE to hybrid and then consider that a similar variation in each component could be expected for the charged state, therefore enabling an estimation of the EFG for the charged state?
>> 
>> Best regards,
>> Marcelo
>> 
>>> On 12 Jan 2018, at 10:23, Gavin Abo <gsabo at crimson.ua.edu <mailto:gsabo at crimson.ua.edu>> wrote:
>>> 
>>> In SRC_lapw0/inputpars.F, it looks like SWITCH3 corresponds with putting either KXC or screened exchange-correlation energy and no exchange-correlation potential (e.g., EX_SPBE VX_SPBE VX_NONE VC_NONE) in case.in0_grr.
>>> The message "Charged cell and SWITCH3 not possible", and "Charged cells AND E-tot decomposition not possible" message that you likely also have in case.output0_grr, seems to be the same as the post at the link you provided.  So yes, it seems that hybrid functional calculations for charged cells is still not possible.
>>> 
>>> On 1/11/2018 12:08 AM, Marcelo Barbosa wrote:
>>>> Dear Sirs,
>>>> 
>>>> I’m trying to calculate a charged cell using hybrid functionals but the following error shows up:
>>>> 
>>>> "Charged cell and SWITCH3 not possible”
>>>> 
>>>> Looking at the mailing list archive, I only found this link from 2013 about this subject (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html>) but I’m not sure if the problem is related since I don’t know what SWITCH3 corresponds to.
>>>> Is it still not possible to use hybrid functionals for charged cells?
>>>> 
>>>> Thank you for your help.
>>>> 
>>>> Best regards,
>>>> Marcelo
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