[CP2K-user] Fermi level in a k-point calculation

NGastaPooh roma... at gmail.com
Tue Jul 30 04:44:38 CET 2019


Hey Fernan,

As far as I know, for k-points calculation (and probably for other types) 
there's a "Fermi energy" line in the .out file right on top of the Total 
energy. If that's what you've implied by Fermi level. 

I've also tried to run your input on cp2k 6.1, but it gave an error saying 
that the coordinate file you linked/referred to in the input does not exist 
any more because it's "old". So I could not confirm that the "Fermi energy" 
line's present in the output file. 

Best,
Pooh

пятница, 26 июля 2019 г., 9:31:20 UTC-5 пользователь Fernan Saiz написал:
>
> Dear all,
> I was wondering if CP2k can print the Fermi level anywhere in the output 
> file or in a separate file using a k-point calculation. I have tried to 
> print the eigenvalues with the attached input script file, but the 
> complains that it cannot do it.
>  
> Best regards,
>  - Fernan Saiz, PhD
>  Marie Skłodowska-Curie individual fellow
>  Institut de Ciència de Materials de Barcelona (ICMAB)
>  Spanish National Research Council (CSIC)
>  Campus de la UAB
>  Bellaterra, 08193, Spain    
>
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