[DFTB-Plus-User] Compiling DFTB+ Request: MD Per-atom-energies

[Alison A. Jensen]

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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20250503/f8502a25/attachment.htm>