[CP2K-user] [CP2K:18277] Re: How to resolve the error: WARNING in hfx_types.F:1968 : WARNING in hfx_energy_potential.F:592 ::

Dobromir A Kalchevski dobromirak at gmail.com
Mon Jan 2 11:49:33 UTC 2023


for the 1st warning reduce the cutoff to something less than half of the 
shortest cell dimension.

for the 2nd: https://www.cp2k.org/faq:hfx_eps_warning

Best Regards,

On Monday, January 2, 2023 at 5:48:11 AM UTC+2 qqp... at gmail.com wrote:

> Dear  Colleagues,
> I ask you to kindly share your experience about the following question.
> I want to use cp2k to optimize the structure of a Zn2SnO4 (331), so is it 
> enough to use PBE+DZVP-MOLOPT-SR-GTH+DIAGONALIZATION+Bryden?should I add 
> smearing?  Should I add the PBE0-ADMM method, but when I use this method, 
> there will be an error shown as follow, what is the reason for this?
> Thanks a lot for your help,
> *** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation     
>  ***
> *** requested with 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.                                              
> ***
> *** WARNING in hfx_energy_potential.F:592 :: The Kohn Sham matrix is 
> not  ***
> *** 100% occupied. This may result in incorrect Hartree-Fock results. Try 
> ***
> *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. 
> For  ***
> *** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning    
> ***

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