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 <gs...@crimson.ua.edu
<mailto:gs...@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)
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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