On Fri, May 29, 2015 at 11:55 AM, Florian Fuchs < [email protected]> 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
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