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

Qi LIU qqppoqq at gmail.com
Mon Jan 2 03:48:11 UTC 2023

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    

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/913160c5-4049-4b57-8ba7-af75d4b0f861n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230101/1d5a8ee2/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Zn2SnO4.inp
Type: chemical/x-gamess-input
Size: 11762 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230101/1d5a8ee2/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Zn2SnO4.out
Type: application/octet-stream
Size: 10449 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230101/1d5a8ee2/attachment-0001.obj>

More information about the CP2K-user mailing list