[QE-developers] Inquiry About Error in projwfc.x

[Paolo Giannozzi]

Hard to say without access to complete data (atomic positions notably). 
In my experience almost all symmetry-related problems arise from the 
usage of lattice vectors and atomic positions that are close to being 
symmetric but aren't exactly so

Paolo

On 9/23/24 17:40, Midnight_Echoes wrote:

> 
> Dear QE Developers,
> 
> I hope this message finds you well. I am currently using the |projwfc.x| 
> tool in Quantum ESPRESSO version 7.3.1 and encountered the following error:
> 
> Error in routine d_matrix_so(1):
> |D_S (j=1/2) for this symmetry operation is not unitary |
> 
> I would like to know if this issue is a known bug or if it may be 
> related to my input parameters. I attached the inputs I'm using
> 
> I would greatly appreciate any guidance you can provide regarding this 
> issue. Thank you for your assistance!
> 
> 
> ~Alex C, Ph.D.
> 
> California State University
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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