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

[Dev Rana]

Hi Marcella,

Thank you for your response. I found this helpful reference which helps you 
determine the correct smearing temperature. It's not a simple calculation, 
but it guides you on how to find the optimal temperature based on some 
regression testing. I'm 100% sure that if they were to also plot time for 
simulation to complete, we would see an optimal smearing temperature which 
speeds up calculations as well. Albeit, with a sacrifice in precision. But 
could be possible.

Anyhow, reference: http://theossrv1.epfl.ch/Main/ElectronicTemperature

Best Regards,
Devyesh Rana

On Wednesday, December 16, 2020 at 2:17:18 AM UTC-5 Marcella Iannuzzi wrote:

> 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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