Dear experts,
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 fitting 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? Thank you in advance. Kind regards, Florian Fuchs _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
