Fermi level in a k-point calculation

[Fernan Saiz]

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   

[NGastaPooh]

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:

[Fernan Saiz]

Hello,

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

- Fernan

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[NGastaPooh]

Hey,

I managed to run your set up, and yes there’s a line for Fermi energy. 

About the units: no, as far as I know it’s in a.u., so you’ll have to multiply it by 27.2116 to get eV.

I’ve also noticed that you’re using 

NPOINTS 1

and it gives you the amount of points (which are used for interpolation) along the line in k-space between two specified special points. I may be missing smth, but this should be about 10 or 100 for smoother band plot. Just wanted to share my concern anyways.

Best,

Pooh

вторник, 30 июля 2019 г., 2:10:30 UTC-5 пользователь Fernan Saiz написал:

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