[CP2K-user] [CP2K:22068] Re: NEGF in CP2K

[Michael LaCount]

Fair enough I would definitely assume the 2026.1 version makes more sense 
than the 2024 version. For reference, I was interested in what the SMEAGOL 
interface would give, I translated (to the best of my ability) the 
regtest-negf-2 job into a set of jobs based on the examples given from 
"https://chemwiki.ch.ic.ac.uk/wiki/Potential_control_and_current_induced_forces_using_CP2K%2BSMEAGOL". 
I attached the results here. I may not have used SMEAGOL properly, as there 
are a number of available keywords for the CP2K+SMEAGOL interface that I 
didn't use, but the results are fairly close to CP2K internal routines. I 
would intuitively think the 2026 version of CP2K looks most reasonable 
between the 3: SMEAGOL, CP2K 2024 and CP2K 2026.

I used the new version of CP2K 2026.1 on a previous job. The force/energy 
calculations are within numerical noise, but the fermi energy of the 
contacts and the shift in the HARTREE POTENTIAL were substantial.

Version        Ef Contact          Shift in Hartree
2024.2         0.170                   -0.011
2026.1         0.159                    0.075

Is this behavior consistent with the changes made to the CP2K NEGF routine 
(with regards to which properties changed more so than how they changed)?

On Friday, January 23, 2026 at 10:57:45 PM UTC-8 Dmitry Ryndyk wrote:

> Dear Michael,
>
> One example. If you run regtest-negf-2, you may find the result in 
> regtest-negf-2_2024.png, which is incorrect. New code gives 
> regtest-negf-2_2024.png.
>
> Best wishes,
> Dmitry
>
> Michael LaCount schrieb am Samstag, 24. Januar 2026 um 06:28:23 UTC+1:
>
>> I noticed in the 2026.1 release of CP2K a new feature 'NEGF: New method 
>> to extract the matrix Hamiltonians for electrodes'. I have been running 
>> NEGF calculations using an earlier version of CP2K 2024.2, is there a 
>> notable performance or accuracy difference with the new method (or from 
>> other changes to NEGF)?
>>
>> I also just found the SMEAGOL NEGF interface option, I am unfamiliar with 
>> SMEAGOL and would like to ask if there is any advantage to using that 
>> interface vs the internal CP2K NEGF routines?
>
>

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