CUTOFF_RADIUS Keyword not working incase of HSE06 Functional

[Soumyadeep Mukherjee]

Hello CP2K users and experts,

I am new to CP2K and am currently working on a calculation for an aperiodic solid A₂B₂ system using a supercell of approximately 9 × 9 × 15 Å.

While defining the HSE06 functional within the &HF section and the &INTERACTION_POTENTIAL subsection, I set:

• OMEGA = 0.11 (standard value)
• POTENTIAL_TYPE = SHORTRANGE
• CUTOFF_RADIUS = 4.0 Å (chosen to be within the limit of L/2)

However, during the run, the CUTOFF_RADIUS keyword appears to be overwritten by a default value. In the output file, the cutoff radius is reported as 20 Å, which eventually leads to an error.

Could anyone suggest how to prevent this override or correctly enforce the desired cutoff radius?

I have also attached pictures for how i defined my &XC section of &DFT

Thanks and regards,
Soumyadeep

[Frederick Stein]

Dear Soumadeep,

This warning can be ignored in case of the HSE-functionals (and generally in case of all functionals with pre-defined OMEGA). It reminds you that issues MAY be observed. The warning is mostly relevant if you employ a truncated Coulomb potential or a shortrange Coulomb potential as a replacement of the ordinary Coulomb potential in periodic systems. The internal cutoff radius is determined from erfc(omega*Rc)/Rc=EPS_SCHWARZ and can be very large for small values of omega. If the numbers appear reasonable and the SCF-iteration converges, you can safely ignore this warning. See also https://groups.google.com/g/cp2k/c/d8F_WmfvHSE .

Best,

Frederick

[Soumyadeep Mukherjee]

Dear Prof. Stein

Thank you for the valuable insight.  The SCF has converged and my values look reasonable also.

Best,

Soumyadeep