functional problem

Rizwan Nabi rizwan... at gmail.com
Fri Oct 30 16:03:46 CET 2015


Dear cp2k users,
when I tried to run a periodic HF calculation or a mixed HF-DFT run 
(b3lyp). I got following error. Could anyone please help to understand this 
problem. 

 HFX_MEM_INFO| Est. max. program size before HFX [MB's]:                   
2525

 *** 13:32:08 WARNING in hfx_energy_potential:integrate_four_center :: The 
***
 *** Kohn Sham matrix is not 100% occupied. This may result in uncorrect   
***
 *** Hartree-Fock results. Try to decrease EPS_PGF_ORB and                 
***
 *** EPS_FILTER_MATRIX in the QS section.                                 
 ***

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