[CP2K-user] [CP2K:19080] Re: Ehrenfest dynamics, inconsistent results from versions 9.1 and 2023.1

[Guillaume Le Breton]

Dear Natalia,

I have modified recently the calculation of the electron-field energy for 
real-time field. Previously, this calculation was made on the grid, now it 
is done as an expectation value of the dipole operator. This was done in 
order to compare the total electronic energy with the velocity gauge 
approach (now available for Real-Time Propagation, not yet for Ehrenfest 
MD). 

This modification of the electronic energy calculation should have an 
effect only when the electric field is on. If you continue this calculation 
after the pulse end you should recover the same energy as for the previous 
version of CP2K. 
Moreover, the other quantities such as the dipole moment or the nuclei 
displacement should be the same for this version and the 9.1 throughout the 
whole simulation. 

Please let us know if this is not the case.

Best,
Guillaume 


Le jeudi 6 juillet 2023 à 12:45:27 UTC+2, Natalia K a écrit :

> Dear community,
>
> I am performing test calculations for a system of 2 silver atoms under an 
> external field. Using the same input files (attached), I get completely 
> different energies from the two versions of the code (see images attached). 
> The results from cp2k-9.1 look correct to me. Is this the code problem or 
> should I modify the input file? It seems consistent when compared to the 
> files from the /tests/regtests.. files. 
>
> P.S. the xyz file is obtained from the geometry optimization with the 
> version 9.1, but I wouldn't think this is the problem.
>

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