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

[Marcella Iannuzzi]

Dear Devyesh Rana

The first warning message is telling you that also the lowest states are 
involved in the smearing. 
This should be avoided. 
Probably you have a system with a narrow span in MOS energies and a too 
large smearing temperature. 
The number of added MOS depends on the density of states around Fermi. 
You want to cover a few eV, but how many depends on the smearing 
temperature you give.

Best
Marcella


On Wednesday, December 16, 2020 at 3:20:40 AM UTC+1 Dev Rana wrote:

> 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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