[CP2K-user] [CP2K:20219] Re: ADDED_MOS for my system?

[Marcella Iannuzzi]

Dear Michela,

For low smearing temperatures, 10% more than the number of electrons should 
work. 
For more help, please post input and output, with the error message.
Regards
Marcella

On Friday, May 17, 2024 at 3:55:53 PM UTC+2 bnzmi... at gmail.com wrote:

> Good morning,
>
> I am reaching out because I need ADDED_MOS in my input file (because I am 
> including SMEAR under SCF), but I am not sure how many I should have.
>
> I started with -1 and got some errors, and have tried different numbers 
> but I am a little lost on how to select ADDED_MOS for a system undergoing 
> an unknown reaction with an unknown final product.
>
> The system in question: 64 Al atoms (T above melting point) and one 
> molecule of CO2.
>
> If you need any extra information to understand and give me advice, let me 
> know and I will be happy to include it. Thank you kindly in advance!
>
> Michela
>

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