<div>Hi Ashley,</div><div><br /></div><div>Yes, the "Total energy:" 
includes the electronic entropy and can therefore be considered a free 
energy in the sense that you are looking for (see also towards the end of this <a href="https://www.cp2k.org/howto:static_calculation">tutorial</a>).</div><div><br /></div><div>For
 reference, you should also see a line beginning "ENERGY| Total 
FORCE_EVAL (QS) ..." elsewhere in your output file, which is the energy 
extrapolated to sigma = 0 (i.e. the "total energy" that one is usually interested in).</div><div><br /></div><div>Thanks,</div><div><br /></div><div>Patrick<br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, November 7, 2024 at 11:25:14 AM UTC Ashley Dickson wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi all, <div><br></div><div>I'm currently working on fitting a machine learned potential using DFT data from CP2K, however I am running into some confusion regarding the energies of the simulations. I am using GAP_fit (<a href="https://libatoms.github.io/GAP/gap_fit.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://libatoms.github.io/GAP/gap_fit.html&source=gmail&ust=1731490742737000&usg=AOvVaw2hSdpG6mzb6FHzz4I6NBPq">https://libatoms.github.io/GAP/gap_fit.html</a>), which mentions the importance of fitting the potential to the free energy, in order that the forces are consistent. Am I understanding correctly that the Total energy printed by CP2K is equivalent to the free energy, and includes the electronic entropic energy? </div><div><br></div><div>For instance, the isolated atom energies are required by GAP_fit to fit the binding energies of the potential, so I have performed a SPE calculation on oxygen to give the following output:<br><br>Overlap energy of the core charge distribution:               0.00000000000000<br>  Self energy of the core charge distribution:                -41.52620707899887<br>  Core Hamiltonian energy:                                     11.40342642720691<br>  Hartree energy:                                              17.59013700141358<br>  Exchange-correlation energy:                                 -3.24820705673776<br>  Electronic entropic energy:                                  -0.02418867401250<br>  Fermi energy:                                                -0.32715630556588<br><br>  Total energy:                                               -15.80503938112864<br></div><div><br></div><div><br></div><div>Would I take -15.80503938112864 as the isolated atom energy here?</div><div><br></div><div>Thanks in advance,</div><div>Ashley</div></blockquote></div>

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