WARNINGS: The Kohn Sham matrix is not 100% occupied. & The cutoff radius is larger than half the minimal cell dimension

donaldducksdaughter donaldduc... at gmail.com
Mon Jan 30 11:50:28 UTC 2017

 *** WARNING in hfx_types.F:1342 :: 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:600 :: 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    

Dear all,

I'm desperately trying to implement B3LYP on my system and to run a 
geometry optimisation. The calculations take horribly long (over two weeks) 
and still haven't finished. My error file is empty, however I seem to get 
the above two warnings, no matter what I do.

With respect to the first truncated potential warning, I'm using this 
truncated potential, because I have received an earlier warning telling me 
to use it and read about it on the cp2k/groups website. I'm using a cutoff 
of 15.0 angstrom with a box size of 30.0, which should be exactly half and 
fine. I'm uncertain whether I should just ignore it, because of the 
responses given in 

If I can ignore it, I reckon I should be using smaller auxiliary basis 
sets, as in cFIT types, rather than DZVP ones. Would that give me the same 
result? Additionally, I have already changed all my admms to shorter range 
basis sets to reduce the BSSE.

Regarding the second warning, I have already lowered the EPS Default from 
1.0E-10 to 1.0E-12, but I'm still getting the same error. Also changing the 
poisson solver to WAVELET for my cubic 30x30x30 box would still give me the 
KS matrix as not 100 % occupied. 

Any experience or help will be appreciated.

Many thanks in advance


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170130/626b02e4/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: test.in
Type: application/octet-stream
Size: 2735 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170130/626b02e4/attachment.obj>

More information about the CP2K-user mailing list