[Pw_forum] Can one set the c-parameter in the TB09 functional?
florian.fuchs at zfm.tu-chemnitz.de
Fri May 29 11:55:34 CEST 2015
I want to use the meta-GGA functional introduced by Tran and Blaha
(Phys. Rev. Lett. 102, 2009) and implemented within Quantum Espresso
by Germaneau et al. (Computer Physics Communications 184, 2013).
Looking at the Modules/funct.f90 file, I found that the functional is
available and one can select it by setting input_dft to TB09. As you
may know, this functional includes a parameter, which has been
introduced by Tran and Blaha to improve the calculated band gaps of a
given material. The parameter can be calculated or it can be used as a
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?
Thank you in advance.
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