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 Windgätter Max Planck Institute for the Structure and Dynamics of Matter, Hamburg _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
