[CP2K:2855] problems using HSE as a hybrid functional.
Rizwan Nabi
rizwan... at gmail.com
Tue Nov 3 09:40:33 UTC 2015
Hi petkov,
I am trying to do calculations for my metal cluster using B3LYP FUNCTIONAL,
but I am facing same problem as you did. Would you please help me how to
fix the said problem.
your suggestions are deeply appreciated.
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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