[QE-users] Symmetry identification difference between QE versions

[KRISHNENDU MUKHERJEE]

Dear Paolo, 

If I could continue further with the discussion. 

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

> more k-points used 

If some of the symmetry operators are missed, may be the shape and the size of the Brillouin Zone can change. Can that have an effect on the scf energy calculation? 

Thank you, 
Regards, 
Krishnendu 


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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