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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