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 12:50:28 CET 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 

https://groups.google.com/forum/#!searchin/cp2k/The$20cutoff$20***$20$20***$20radius$20is$20larger$20than$20half$20the$20minimal$20cell$20dimension.$20This$20may$20lead$20$20***$20$20***$20to$20unphysical$20total$20energies.$20Reduce$20the$20cutoff$20radius$20in$20order$20to$20$20$20$20***$20$20***$20avoid$20possible$20problems.$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20$20%7Csort:relevance/cp2k/g1sFck3SYF8/pVS-MPF-GQAJ. 
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. 
https://groups.google.com/forum/#!searchin/cp2k/hfx_energy_potential%7Csort:relevance/cp2k/Xog7jpV5eRk/o254NK-8NGwJ


Any experience or help will be appreciated.


Many thanks in advance


Julia







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