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

NGastaPooh roma... at gmail.com
Tue Jul 30 17:42:22 UTC 2019


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 


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.


вторник, 30 июля 2019 г., 2:10:30 UTC-5 пользователь Fernan Saiz написал:
> 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 <ro... at gmail.com 
> <javascript:>> 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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