[CP2K-user] [CP2K:19976] Re: Energies of the atoms of my system

[Nathalie Smith]

Hi,

Thank you so much for your answer and the explanation!

Best wishes
Nathalie Smith
Jürg Hutter schrieb am Mittwoch, 21. Februar 2024 um 17:17:01 UTC+1:

> Hi
>
> atomic energies are not uniquely defined in QM calculations. They are not
> real observables and are usually not considered.
> However, there is a simple atomic energy decomposition available in CP2K
> that works for QM systems using Mulliken populations and some other
> CP2K specific assumptions for the energy decomposition. You can
> get it with
>
> FORCE_EVAL / PROPERTIES / ATOMIC ENERGY .TRUE.
>
> No warenty that the numbers are of any real use.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Nathalie Smith <nathali... at gmail.com>
> Sent: Wednesday, February 21, 2024 4:46 PM
> To: cp2k
> Subject: [CP2K:19943] Re: Energies of the atoms of my system
>
> Hi, thank you so much for your reply!
>
> I tested to set the input section like this:
>
> &MOTION
> &MD
> &PRINT
> &ENERGY
> FILENAME energy.dat
> &EACH
> MD 1
> &END EACH
> &END ENERGY
> &END PRINT
> [...]
> &END MD
> &END MOTION
>
> The output I got was a regular .ener-file with the system energies, not 
> the energies of each atom. If anyone has an idea how I can get the energies 
> of each atom in my simulation - or if someone knows whether this option is 
> simply not implemented in CP2K - I'd love you to let me know.
>
> Best wishes
> Nathalie Smith
> Muhammad Saleh schrieb am Mittwoch, 21. Februar 2024 um 15:16:57 UTC+1:
> Hi..
>
> You may have to check section CP2K_INPUT / MOTION / MD / PRINT / ENERGY, 
> on CP2K documentation, set FILENAME and EACH. Hope it will help
>
> Best
> MuS
>
> On Tuesday, February 20, 2024 at 2:26:59 PM UTC+1 Nathalie Smith wrote:
> Hello everyone,
>
> I am trying to run a MD simulation and want to print the energies of each 
> atom, similarly to the force output of MOTION/PRINT/FORCES. Could someone 
> kindly tell me where to find such an option in CP2K? Thanks in advance!
>
> Best wishes,
> Nathalie Smith
>
> --
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/f0e4c7fe-db7d-493c-91e6-25012439177an%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/f0e4c7fe-db7d-493c-91e6-25012439177an%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/95c01c41-ef9a-40bc-9aeb-7cba42f9b9a7n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240227/106274c9/attachment.htm>