I would like to calculate the wave function of the k point in the full BZ from the wave function in irreducible BZ. So, some symmetry operations are needed. I'm wondering if there are already some subroutines doing such jobs. Or any hint on how to do that?
Hello, it is already done it at least two places: the exact exchange code and the pw2wannier90 code when you are using symmetry-adapted functions. The little post-processing code open_grid.x will do this exact same operation, reusing the exx code. It is straightforward in serial, but a pain to do in parallel.
kind regards
Best, -------------------------------------------- Xiaoming Wang Postdoctoral Research Associate Department of Physics and Astronomy University of Toledo _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
