Fermi surface visualization/ Kpoints related to &DFT&PRINT&MO

[Mohammadreza Shirazi]

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

[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