[QE-users] HSE Bandstructure with bigger q-Grid possible

[Windgaetter, Lukas]

Dear Guiseppe,

thank you for your quick reply. I will try to use the supercell approach which you suggested.

Best,
Lukas 


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" <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
>
> 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 Windg?tter
> Max Planck Institute for the Structure and Dynamics of Matter, Hamburg
> _______________________________________________
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> users at lists.quantum-espresso.org
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
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E-mail: <giuseppe.matti... at ism.cnr.it>

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