[QE-users] HSE Bandstructure with bigger q-Grid possible
lukas.windgaetter at desy.de
Thu Jan 31 12:07:52 CET 2019
thank you for your quick reply. I will try to use the supercell approach which you suggested.
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.
"Windgaetter, Lukas" <lukas.windgaetter at desy.de> 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
> , 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
> users at lists.quantum-espresso.org
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