functional problem
Rizwan Nabi
rizwan... at gmail.com
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]:
2493
*** 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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