Dear Guiseppe, thank you for your quick reply. I will try to use the supercell approach which you suggested.
Best, Lukas Dear Lucas I suppose that if you think that a nqx1=nqx2=nqx3=1 is not converged, you can only use a supercell and unfold its band structure. HTH Giuseppe "Windgaetter, Lukas" <[email protected]> ha scritto: > Hello Everyone, > > I am currently performing an HSE calculation and the scf works out > fine. However, I need to compute the Band structure and I > understand, that a nscf calculation is not possible. > Thus I was following the instructions in > > http://lists.quantum-espresso.org/pipermail/users/2017-June/038271.html > > , where the k-Point path is included in the scf calculation via > 0-weight-kPoints. My problem is, that for this procedure to work I > need to set nqx1=nqx2=nqx3=1. How can I be certain, that this > q-sampling gives the correct result ? Is there a way to incorporate > a bigger q-mesh ? > > ************** > I am using QE 6.3. > ************** > > Thanks for your help, > > Lukas Windg?tter > Max Planck Institute for the Structure and Dynamics of Matter, Hamburg > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
