[QE-users] weird errors when linking with libxc

[José Carlos Conesa Cegarra]

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