[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.                                 
 ***
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151103/5f406576/attachment.htm>


More information about the CP2K-user mailing list