<div dir="ltr">Thank you for your reply Jurg. If you could help clear up one more thing, it would be greatly appreciated:<div> </div><div>The reason I ask is because I have normally used VASP, but am now moving to CP2K. In VASP, if I wanted to calculate the energy change from inserting, say, an extra proton, I would run two MD simulations for the system with and without the proton and take the difference in average total energy. However, if I do this with CP2K, I get huge differences in energy (100s of eV), and I would assume this is because VASP subtracts the pseudopotential energy (in POTCAR, this is EATOM) from the final energy, so it simplifies the process. So, based on your response, to get a comparable energy difference, the pseudopotential energies need to be subtracted away.</div><div> </div><div>Assuming the above reasoning is correct, is the energy that I would need to subtract away the "Total Pseudopotential Energy" reported in the output file? Or is it "Total Energy"? (Output snipped copied below to make sure we're on the same page).</div><div> </div><div> </div><div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"> ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 1.95724 -22.935453470232 2 3.60956 -22.583740788889 3 0.253659 -23.931824925834 4 0.902351E-02 -23.939137392463 5 0.379871E-02 -23.939145271550 6 0.239125E-02 -23.939146295400 7 0.381467E-04 -23.939146966990 8 0.294202E-04 -23.939146967060 9 0.244973E-06 -23.939146967163 Energy components [Hartree] Total Energy :: -23.939146967163 Band Energy :: -4.144745339043 Kinetic Energy :: 18.766431444860 Potential Energy :: -42.705578412022 Virial (-V/T) :: 2.275636608777 Core Energy :: -40.734809390282 XC Energy :: -4.364157452591 Coulomb Energy :: 21.159819875711 Total Pseudopotential Energy :: -59.535272206307 Local Pseudopotential Energy :: -61.232887828991 Nonlocal Pseudopotential Energy :: 1.697615622685 Confinement :: 0.340313711650</blockquote> <div><div>Thank you in advance.</div><div> </div><div>-Nick</div><div> On Wednesday, March 25, 2020 at 3:00:38 AM UTC-7, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi CP2K energies include all terms depending on the valence density, no constant atomic energy is added/subtracted. See the base publications for a detailed definition. This means that total energies depend strongly on the pseudo potentials used. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="rrhr29lVBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="rrhr29lVBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="rrhr29lVBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "Nicholas Winner" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="rrhr29lVBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> Date: 03/24/2020 08:35PM Subject: [CP2K:13013] Pseudopotential Energy Does CP2K subtract away the pseudopotential energy when calculating total energy in an SCF cycle? So the actual total energy would then be the reported total energy minus the sum of the pseudopotential energies? I think I read somewhere on this forum that it does not, but cannot seem to find it. Thanks for the help, Nick Winner -- 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 <a href="javascript:" target="_blank" gdf-obfuscated-mailto="rrhr29lVBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/fbbe5ddf-251a-4877-ae13-219420e31686%40googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/fbbe5ddf-251a-4877-ae13-219420e31686%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/fbbe5ddf-251a-4877-ae13-219420e31686%40googlegroups.com';return true;">https://groups.google.com/d/msgid/cp2k/fbbe5ddf-251a-4877-ae13-219420e31686%40googlegroups.com</a>. </blockquote></div></div></div></div>