[CP2K-user] [CP2K:18273] How to resolve the error: WARNING in hfx_types.F:1968 : WARNING in hfx_energy_potential.F:592 ::

[Qi LIU]

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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