[CP2K-user] [CP2K:21956] Re: Fermi surface visualization/ Kpoints related to &DFT&PRINT&MO

[Mohammadreza Shirazi]

Dear all,

Thanks to Dr. Stein, I understood that my problem was rooted in a known bug 
of MO section of the code (please see 
https://github.com/cp2k/cp2k/issues/4396). I hope this will be useful also 
for other users that might encounter the same problem.

Best wishes,
Reza 

On Monday, October 27, 2025 at 11:01:18 AM UTC+1 Mohammadreza Shirazi wrote:

> Dear all,
>
> I am trying to plot Fermi surface of a magnetic unit cell using the post 
> SCF calculation. I used  &DFT&PRINT&MO section and symmetry off to output 
> everything. The kpoints I read from the output is 4 times the kpoints in 
> printed in the MO, my first guess was that it should come from an 
> irreducible representation of the unitcell but as I understand this is not 
> implemented in the code as it is indicated here 
> https://arxiv.org/abs/2508.15559. I searched also in the mailing list and 
> did not find any appropriate tools, if already another method to output 
> Fermi surface is available I really appreciate to know it. 
>
> Thanks everyone,
> Reza
>

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