[CP2K-user] [CP2K:12009] Re: Fermi level in a k-point calculation

Fernan Saiz fsai... at gmail.com
Tue Jul 30 07:10:17 CET 2019


Hello,
Thanks for your message. I suppose that the Fermi level is in eV, isn't it?
Please find attached the coordinates file.

- Fernan


On Tue, Jul 30, 2019 at 6:44 AM NGastaPooh <roma... at gmail.com> wrote:

> 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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