[CP2K-user] [CP2K:20116] Getting the potential energy of a subsystem

[Jürg Hutter]

Hi

such an energy decomposition is not unique as you have to decide what to do
with the interaction energy.
In CP2K available are Atomic Energy Decompositions

FORCE_EVAL / PROPERTIES / ATOMIC / ENERGY

and

FORCE_EVAL / DFT / PRINT / ENERGY_DECOMPOSITION_ANALYSIS

If one or both of these options is available depends on what method
you are actually using.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Simone Ritarossi <sim.ritarossi at gmail.com>
Sent: Thursday, April 18, 2024 3:30 PM
To: cp2k
Subject: [CP2K:20116] Getting the potential energy of a subsystem

Dear all,

I am simulating (MD) a system consisting of two well-defined subsystems. Clearly from the output I can know the total potential energy and the total kinetic energy. I would like to be able to obtain the potential energy of a subsystem (as a list of atoms?).
(Kinetic energy can be calculated from TEMP_KIND, no problem).

I really appriciate your help.

Best regards,
Simone

--
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<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1a6da3aa-98c1-40ee-a2ba-acbbd0ce5f00n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/1a6da3aa-98c1-40ee-a2ba-acbbd0ce5f00n%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/ZR0P278MB0759E841EA2C971B06814B1E9F0D2%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.