[CP2K-user] [CP2K:19096] Re: Ehrenfest dynamics, inconsistent results from versions 9.1 and 2023.1

[Natalia K]

Dear Guillaume,

thank you for your answer. Unfortunately, it doesn't seem to be the case 
that the energy is recovered after the pulse is off. Neither the dipole 
moment is the same. Please see the updated figures attached.

Best regards,
Natalia

On Friday, July 7, 2023 at 11:16:37 AM UTC+2 Guillaume Le Breton wrote:

> 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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