[QE-users] SCAN0 in qe6.3 6.4 6.5

[Fabrizio Ferrari]

Hello,
at present the scan0 functional is usable only by CP code. For some reasons
the call to 'errore()' which is present in 6.3 and 6.4 has been removed in
6.5, but still the EXX calculation is not performed by PW.
Some changes will be introduced in the near future to facilitate the use of
libxc functionals with extra parameters (so also HYB ones) and scan0 should
become usable in PW too.
Best regards,
Fabrizio

On Fri, Feb 7, 2020 at 5:15 PM Chunyi Zhang <tun04379 at temple.edu> wrote:

> Hi all,
> I met with some problems when I try to run SCAN0 SCF calculation with
> QE6.3, QE6.4 and QE6.5.
>
> When I use QE6.3 and QE6.4, I get the CRASH information "wrong igcx and/or
> igcc". I noticed, in Modules/funct.f90, when imeta==6 (which is for scan0),
> it call errore('tau_xc', 'wrong igcx and/or igcc', 1). Does it mean that
> QE6.3 and 6.4 can not run SCAN0.
>
> When I use QE6.5, I get an output file tells me that SCAN0 has been turned
> on. But it does not conduct the real EXX calculation.
>
> Could anyone give me some help please?
>
> Attached is my QE6.5 SCAN0 input and output file.
>
> Best Wishes!
> ANNA ZHANG
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