Dear all,<div><br /></div><div>I was following this tutorial: <a href="https://manual.cp2k.org/trunk/methods/optimization/geometry.html">Geometry Optimisation — CP2K documentation</a></div><div>If I perform the geo opt, I get the snippet below at the end of the output file.<br />If I do an energy calculation from the restart file, I obtain that<br />ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.164620477328342a<br />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.</div><div>Could someone explain why this is the case?</div><div>Many thanks in advance!</div><div>Bram<br /><br />-------- Informations at step = 11 ------------<br /> Optimization Method = SD<br /> Total Energy = -17.1646204773<br /> Real energy change = -0.0000000529<br /> Decrease in energy = YES<br /> Used time = 2.886<br /><br /> Convergence check :<br /> Max. step size = 0.0003393777<br /> Conv. limit for step size = 0.0010000000<br /> Convergence in step size = YES<br /> RMS step size = 0.0001493511<br /> Conv. limit for RMS step = 0.0010000000<br /> Convergence in RMS step = YES<br /> Max. gradient = 0.0001787811<br /> Conv. limit for gradients = 0.0010000000<br /> Conv. in gradients = YES<br /> RMS gradient = 0.0000786768<br /> Conv. limit for RMS grad. = 0.0010000000<br /> Conv. in RMS gradients = YES<br /> ---------------------------------------------------<br /><br /> *******************************************************************************<br /> *** GEOMETRY OPTIMIZATION COMPLETED ***<br /> *******************************************************************************<br /><br /> Reevaluating energy at the minimum<br /><br /> Number of electrons: 8<br /> Number of occupied orbitals: 4<br /> Number of molecular orbitals: 4<br /><br /> Number of orbital functions: 23<br /> Number of independent orbital functions: 23<br /><br /> Extrapolation method: ASPC<br /><br /><br /> SCF WAVEFUNCTION OPTIMIZATION<br /><br /> Step Update method Time Convergence Total energy Change<br /> ------------------------------------------------------------------------------<br /> 1 Pulay/Diag. 0.50E+00 0.0 0.00005610 -17.1646204769 -1.72E+01<br /> 2 Pulay/Diag. 0.50E+00 0.1 0.00000563 -17.1646347273 -1.43E-05<br /><br /> *** SCF run converged in 2 steps ***<br /><br /><br /> Electronic density on regular grids: -8.0000016293 -0.0000016293<br /> Core density on regular grids: 7.9999992519 -0.0000007481<br /> Total charge density on r-space grids: -0.0000023775<br /> Total charge density g-space grids: -0.0000023775<br /><br /> Overlap energy of the core charge distribution: 0.00000004555422<br /> Self energy of the core charge distribution: -43.83289054591484<br /> Core Hamiltonian energy: 12.82175609863938<br /> Hartree energy: 17.97395116248504<br /> Exchange-correlation energy: -4.12745148803461<br /><br /> Total energy: -17.16463472727081<br /><br /> ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.164634727270808</div>
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