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

[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:
>
> 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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