[QE-users] Symmetry identification difference between QE versions

[Paolo Giannozzi]

On 11/02/2023 00:17, Shimin Zhang via users wrote:

> My question is what could be the factor to cause this arbitrary symmetry 
> identification?

small numerical differences between the true symmetric coordinates and 
axis and the almost symmetrical ones you have

> What is the difference between these two versions of QE in the sense of 
> identifying the symmetry?

nothing important, but it is hard to say more: much may have happened in 
the almost 4 years since v.6.4 was released

> What is the consequence if some symmetry operators are missed?

more k-points used

> Can I input the symmetry myself?

yes, with space groups and Wyckoff positions, but for a supercell it may 
be annoying

Paolo

> Best,
> Shimin Zhang
> PhD student  in University of California, Santa Cruz
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216