[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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