[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


, 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

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