[Wien] Charged cells using hybrid functionals

[Gavin Abo]

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) 
> 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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