[CP2K-user] How do you determine how many ADDED_MOS to use?

Dev Rana dev.... at gmail.com
Wed Dec 16 02:20:39 UTC 2020


How do you determine how many ADDED_MOS to use?

I'm currently obtaining a warning:
 *** WARNING in qs_mo_occupation.F:492 :: Fermi-Dirac smearing includes ***
 *** the first MO                                                       ***


 *** WARNING in qs_mo_occupation.F:503 :: Fermi-Dirac smearing includes ***
 *** the last MO => Add more MOs for proper smearing.                   ***

However, I don't know how to choose the right number of MOs for proper 
smearing.

Best Regards,
Devyesh Rana
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