[QE-users] HSE Bandstructure with bigger q-Grid possible ?
Windgaetter, Lukas
lukas.windgaetter at desy.de
Tue Jan 15 09:37:53 CET 2019
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
More information about the users
mailing list