Regarding HSE06 calculation

[Vasanthapandiyan M]

Hello everyone,

Currently, I am attempting to perform a true HSE06 single-point calculation followed by a PBE geometry optimization. Is it normal to receive the following error?

"*** WARNING in hfx_types.F:2091 :: Periodic Hartree Fock calculation   ***

 *** requested with the use of a truncated or shortrange potential. The ***
 *** cutoff radius is larger than half the minimal cell dimension. This ***
 *** may lead to unphysical total energies. Reduce the cutoff radius in ***
 *** order to avoid possible problems.    "

I attempted to enable or lower the cutoff values, but it is not working.

Here, I have attached my input files. 

[Frederick Stein]

Dear Vasanthapandiyan,

You may safely ignore this error message in your case. In case of the shortrange-Coulomb potebtial, CP2K determines an internal cutoff radius from the interaction potential and the small value of omega employed by the HSE-functionals usually gives rise to very large values of this cutoff radius raising this warning. Because the value of omega is fixed, you cannot change it to prevent this error message. Only make sure that the other parameters (EPS_DEFAULT, EPS_SCHWARZ, ...) are well converged. This warning is only relevant if you attempt to converge Hartree-Fock or hybrid DFT energies using the truncated or the shortranged Coulomb potential where you set the potential-related parameters (CUTOFF_RADIUS or OMEGA) yourself.

HTH.

Frederick

[Vasanthapandiyan M]

Thank you.  Frederick.