Dear Jurg,<div> </div><div>Thank you for your answer. Does this mean that the final energy calculation in a geo opt uses slightly different coordinates than the ones reported in the restart file? Otherwise I do not understand why an energy calculation from the restart file yields the same energy as the energy at step 11, and not the final energy from the geo opt.</div><div> </div><div>With kind regards,</div><div> </div><div>Bram </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Op donderdag 5 december 2024 om 14:11:19 UTC+1 schreef Jürg Hutter: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi this is due to the very loose accuracy/convergence settings in this example. In the final calculation an additional SCF step is perfomed (the first energy is the same as at the end of the geometry optimization). This single SCF step decreases the energy by another 10^-5 au. Tighter settings (e.g. EPS_SCF 10^-7) will decrease this difference. regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Bram Van der Linden <<a href data-email-masked rel="nofollow">bramvdl...@gmail.com</a>> Sent: Thursday, December 5, 2024 12:43 AM To: cp2k Subject: [CP2K:20945] Energy from restart file not equal to energy at the end of geo opt Dear all, I was following this tutorial: Geometry Optimisation — CP2K documentation<<a href="https://manual.cp2k.org/trunk/methods/optimization/geometry.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=nl&q=https://manual.cp2k.org/trunk/methods/optimization/geometry.html&source=gmail&ust=1733490790440000&usg=AOvVaw1B8TLpHMipo5krOcKnHqFK">https://manual.cp2k.org/trunk/methods/optimization/geometry.html</a>> If I perform the geo opt, I get the snippet below at the end of the output file. If I do an energy calculation from the restart file, I obtain that ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.164620477328342a So, the energy of the energy calculation is equal to the energy at the last step (11), it is not equal to the energy that is recomputed after the last geometry optimization step. Could someone explain why this is the case? Many thanks in advance! Bram -------- Informations at step = 11 ------------ Optimization Method = SD Total Energy = -17.1646204773 Real energy change = -0.0000000529 Decrease in energy = YES Used time = 2.886 Convergence check : Max. step size = 0.0003393777 Conv. limit for step size = 0.0010000000 Convergence in step size = YES RMS step size = 0.0001493511 Conv. limit for RMS step = 0.0010000000 Convergence in RMS step = YES Max. gradient = 0.0001787811 Conv. limit for gradients = 0.0010000000 Conv. in gradients = YES RMS gradient = 0.0000786768 Conv. limit for RMS grad. = 0.0010000000 Conv. in RMS gradients = YES --------------------------------------------------- ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* Reevaluating energy at the minimum Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Pulay/Diag. 0.50E+00 0.0 0.00005610 -17.1646204769 -1.72E+01 2 Pulay/Diag. 0.50E+00 0.1 0.00000563 -17.1646347273 -1.43E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -8.0000016293 -0.0000016293 Core density on regular grids: 7.9999992519 -0.0000007481 Total charge density on r-space grids: -0.0000023775 Total charge density g-space grids: -0.0000023775 Overlap energy of the core charge distribution: 0.00000004555422 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.82175609863938 Hartree energy: 17.97395116248504 Exchange-correlation energy: -4.12745148803461 Total energy: -17.16463472727081 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.164634727270808 -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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