[Pw_forum] Can one set the c-parameter in the TB09 functional?

[Paolo Giannozzi]

On Fri, May 29, 2015 at 11:55 AM, Florian Fuchs <
florian.fuchs at zfm.tu-chemnitz.de> wrote:

I want to use the meta-GGA functional introduced by Tran and Blaha
> (Phys. Rev. Lett. 102, 2009) and implemented within Quantum Espresso


only via libxc

 this functional includes a parameter [...]
> I would like to set this parameter manually to adjust the band gap to
> some reference data. Is it possible to set this parameter in Quantum
> Espresso? How can I do this without changing the source code?
>

you cannot do that without changing the source code, for sure. I don't see
any parameter in the call to libxc, so unless there is some way to do that
via a call to some libxc routine, you have to modify libxc sources

Paolo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150529/a9f5a4dc/attachment.html>