[QE-users] weird errors when linking with libxc

[Fabrizio Ferrari]

Dear José,
the current version of qe (develop branch in GitLab) allows you to use
libxc functionals for LDA, GGA and mGGA. No kinetic functionals at the
moment.
To use libxc functionals you must enforce them from input (use 'input_dft'
in &system) and write their names in the input string. The order is not
relevant, neither the separation between one name and the other. Capital or
lowercase should be the same.
You find the complete list of the names in the file 'src/libxc_docs.txt' in
the libxc folder. It is also present online at:

https://www.tddft.org/programs/libxc/functionals/

You can use a combination of qe and libxc functionals, but you need to be
careful on their compatibility (for example libxc functionals already
include the LDA part, while qe ones do not).
In PP/src folder of qe you find a small program (benchmark_libxc) that
compares the output of q-e XC routines with the output of the libxc ones.

Best regards,
Fabrizio


On Wed, Oct 2, 2019 at 6:21 PM José Carlos Conesa Cegarra <
jcconesa at icp.csic.es> wrote:

> Dear Paolo,
>
> El 03/03/2019 a las 8:52, Paolo Giannozzi escribió:
> > With libxc only a few functionals - those "(with libxc)" and a few
> > others - currently work.
> >
> > Paolo
>
> What does "(with libxc)" mean here? I cannot find this expression in
> parentheses in any of the QE documents.
>
> In any case, and assuming that libxc has been linked with QE: which is
> the proper way to tell QE that it should use one of the functionals in
> libxc? The documentation coming with libxc gives all functionals with
> uppercase letters, and in many cases there are different names for
> exchange and for correlation functionals (respectively -X- and -C-)
> which are not always reflected in those including both exchange and
> correlation (labeled -XC-). Furthermore, there are "kinetic" functionals
> (labeled -K-).
>
> How should all this be handled? Can one give to the input_dft key only
> functionals of the XC class? What to do with the kinetic functionals?
> And should one put the functionals in uppercase or lowercase letters? On
> the other hand, is it already possible to use some meta-GGA, and if so
> with which type of pseudopotential? Of course I know that not all
> functionals in libxc are compatible with QE. Maybe the only way to
> verify is by trial and error...
>
> Best regards,
>
> José Carlos
>
> --
>
> José C. Conesa
> Research Professor
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie 2, Campus de Cantoblanco
> Tel. 915854766
> Madrid, Spain
>
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