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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