[QE-users] Quantum about inconsistent K 111 and gamma sampling

[Giovanni Cantele]

Hi, which kind of inconsistency have you observed? Could you please provide
two input/output files
with the two samplings where you did observe what you judge significant
inconsistencies?
Giovanni

-- 

Prof. Giovanni Cantele
Dipartimento di Fisica "Ettore Pancini"
Universita' degli Studi di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at unina
Phone: +39 081 676910

Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno gio 17 lug 2025 alle ore 21:17 Shimin ZHANG via users <
users at lists.quantum-espresso.org> ha scritto:

> Dear QE community,
>
> I have a general question about getting consistent result between K 111
> and K gamma sampling.
> I have observed this inconsistency in multiple systems, especially the 2D
> material.
>
> I wonder if this problem is numerical, or caused by the gamma trick
> assumption which state that the wave function at gamma point has to be
> real? If this problem is not numerical, does that mean the atomic structure
> constructed somehow break the boundary condition?
>
> I am looking forward to hear more insight about it.
>
> Best,
> Shimin
> ______________
> PhD candidate,
> Department of Materials science and Engineering,
> University of Wisconsin, Madison
>
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