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 Windgätter
Max Planck Institute for the Structure and Dynamics of Matter, Hamburg
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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