[QE-users] bug of point group of 1H-MoS2 monolayer in QE6.6version?

[Paolo Giannozzi]

On Tue, Jun 22, 2021 at 8:04 AM 526587466 via users <
users at lists.quantum-espresso.org> wrote:

>
> For the 1H-MoS2 monolayer, its symmetry should be D_3h (P-6m2) #187 space
> group.  However, the QE (6.6 version) prints D_3h (-62m), is it (P-62m)
> #189 space group?
>

no: QE prints D_3h as point group, with the alternate name -62m. Depending
upon which axis has symmetry of order 2, in the space group a D_3h point
group is sometimes referred to as -6m2 instead of -62m, but here no attempt
is done to identify the space group.

Paolo (with help from Andrea Dal Corso)



>
> Thanks.
>
> YP
>
> HTU
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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