functional problem

Rizwan Nabi rizwan... at
Wed Nov 4 08:53:47 UTC 2015

Hi Rolf David  

Thank you for your response 
No, I have not started with BLYP converged WFN I just started directly by 
replacing PBE with B3LYP.
I would like to say that my input works fine with PBE FUNCTIONAL, but when 
I submit my job by replacing PBE FUNCTIONAL by hybrid functional i.e B3LYP 
I get the above error.
Here I am attaching my input file.

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

 *** 11:25:57 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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