Energies of the atoms of my system

[Nathalie Smith]

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

[Muhammad Saleh]

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

[Nathalie Smith]

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

[Jürg Hutter]

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...@googlegroups.com <cp...@googlegroups.com> on behalf of Nathalie Smith <nathali...@gmail.com>
Sent: Wednesday, February 21, 2024 4:46 PM
To: cp2k
Subject: [CP2K:19943] Re: Energies of the atoms of my system

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[Nathalie Smith]

Hi,

Thank you so much for your answer and the explanation!

Best wishes

Nathalie Smith