[DFTB-Plus-User] Compiling DFTB+ Request: MD Per-atom-energies
Benjamin Hourahine
benjamin.hourahine at strath.ac.uk
Wed May 21 11:01:39 CEST 2025
Hello Alison,
In the analysis block, add the following keyword:
Analysis {
AtomResolvedEnergies = Yes
}
and look in detail.out for "Atom resolved total energies" (details in the manual).
Regards,
Ben
Dr. B. Hourahine
Senior Lecturer and Director of Student Support
Department of Physics, SUPA
University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 (0)1415483366, benjamin.hourahine at strath.ac.uk<mailto:benjamin.hourahine at strath.ac.uk>
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From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Alison A. Jensen <ajense28 at uwyo.edu>
Sent: 03 May 2025 01:02
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc: Laura Rita de Sousa Oliveira <Laura.deSousaOliveira at uwyo.edu>
Subject: [DFTB-Plus-User] Compiling DFTB+ Request: MD Per-atom-energies
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Hello,
I am working on a computational project involving the prediction of material thermodynamic properties, such as thermal conductivity, and for my calculations I need to be able to extract the per-atom-energies at each time step from my molecular dynamics calculations. How can I go about altering the DFTB+ source code to enable this? My group uses DFTB+ with OpenMPI and GFN-xTB.
Thank you,
Alison J.
University of Wyoming
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