<div dir="ltr">Dear Khodayar,<div><br></div><div>The reevaluation of the energy at the end of the optimization might yield a different total energy value if your calculation is not converged. If that is the case, you might choose more stringent values for EPS_SCF inside the SCF subsection, which governs the convergence of the SCF loop, and EPS_DEFAULT, which is tied to the numerical accuracy of your calculation. From the excerpt you provide, I see that the energy changed by 2.71E-05 Hartree, or nearly one meV, in the last iteration before convergence. That's rather a lot, and hence I'd advise you to decrease EPS_SCF to, say, 1.0E-6.</div><div><br></div><div>However, in the end, the two values of total energy differ by less than 0.08 meV. For most intents and purposes, that's identical, and you can choose whichever.</div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 12 Jan 2020 at 08:09, e khodayar <<a href="mailto:e.khod...@gmail.com">e.khod...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><span style="font-size:small">Hi,</span><br><div><span style="color:rgb(0,0,0);font-family:"Times New Roman";font-size:medium">In the main output file</span> geometry optimization, <span style="color:rgb(0,0,0);font-family:"Times New Roman";font-size:medium">at the end of geometry optimisation step, I have </span><span style="color:rgb(0,0,0);font-family:"Times New Roman";font-size:medium">the following information:</span><span style="font-size:small"><br></span></div><div><div><font color="#000000" face="Times New Roman" size="3"> -------- Informations at step = 53 ------------</font></div><div><font color="#000000" face="Times New Roman" size="3"> Optimization Method = CG</font></div><div><font color="#000000" face="Times New Roman" size="3" style="background-color:rgb(255,255,0)"> Total Energy = -94.0112708604</font></div><div><font color="#000000" face="Times New Roman" size="3"> Real energy change = -0.0000036472</font></div><div><font color="#000000" face="Times New Roman" size="3"> Decrease in energy = YES</font></div><div><font color="#000000" face="Times New Roman" size="3"> Used time = 343.953</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> Convergence check :</font></div><div><font color="#000000" face="Times New Roman" size="3"> Max. step size = 0.0006162087</font></div><div><font color="#000000" face="Times New Roman" size="3"> Conv. limit for step size = 0.0010000000</font></div><div><font color="#000000" face="Times New Roman" size="3"> Convergence in step size = YES</font></div><div><font color="#000000" face="Times New Roman" size="3"> RMS step size = 0.0002737159</font></div><div><font color="#000000" face="Times New Roman" size="3"> Conv. limit for RMS step = 0.0010000000</font></div><div><font color="#000000" face="Times New Roman" size="3"> Convergence in RMS step = YES</font></div><div><font color="#000000" face="Times New Roman" size="3"> Max. gradient = 0.0005305121</font></div><div><font color="#000000" face="Times New Roman" size="3"> Conv. limit for gradients = 0.0010000000</font></div><div><font color="#000000" face="Times New Roman" size="3"> Conv. in gradients = YES</font></div><div><font color="#000000" face="Times New Roman" size="3"> RMS gradient = 0.0002356500</font></div><div><font color="#000000" face="Times New Roman" size="3"> Conv. limit for RMS grad. = 0.0010000000</font></div><div><font color="#000000" face="Times New Roman" size="3"> Conv. in RMS gradients = YES</font></div><div><font color="#000000" face="Times New Roman" size="3"> ---------------------------------------------------</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> *******************************************************************************</font></div><div><font color="#000000" face="Times New Roman" size="3"> *** GEOMETRY OPTIMIZATION COMPLETED ***</font></div><div><font color="#000000" face="Times New Roman" size="3"> *******************************************************************************</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> Reevaluating energy at the minimum</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> Number of electrons: 68</font></div><div><font color="#000000" face="Times New Roman" size="3"> Number of occupied orbitals: 34</font></div><div><font color="#000000" face="Times New Roman" size="3"> Number of molecular orbitals: 34</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> Number of orbital functions: 232</font></div><div><font color="#000000" face="Times New Roman" size="3"> Number of independent orbital functions: 232</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> Extrapolation method: ASPC</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> SCF WAVEFUNCTION OPTIMIZATION</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> Step Update method Time Convergence Total energy Change</font></div><div><font color="#000000" face="Times New Roman" size="3"> ------------------------------------------------------------------------------</font></div><div><font color="#000000" face="Times New Roman" size="3"> 1 Pulay/Diag. 0.50E+00 3.7 0.00001087 -94.0112708604 -9.40E+01</font></div><div><font color="#000000" face="Times New Roman" size="3"> 2 Pulay/Diag. 0.50E+00 4.7 0.00001294 -94.0112951749 -2.43E-05</font></div><div><font color="#000000" face="Times New Roman" size="3"> 3 Pulay/Diag. 0.50E+00 4.3 0.00000783 -94.0112680643 2.71E-05</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> *** SCF run converged in 3 steps ***</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> Electronic density on regular grids: -67.9999999983 0.0000000017</font></div><div><font color="#000000" face="Times New Roman" size="3"> Core density on regular grids: 68.0000000001 0.0000000001</font></div><div><font color="#000000" face="Times New Roman" size="3"> Total charge density on r-space grids: 0.0000000017</font></div><div><font color="#000000" face="Times New Roman" size="3"> Total charge density g-space grids: 0.0000000017</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> Overlap energy of the core charge distribution: 0.00000565490189</font></div><div><font color="#000000" face="Times New Roman" size="3"> Self energy of the core charge distribution: -223.82607238936723</font></div><div><font color="#000000" face="Times New Roman" size="3"> Core Hamiltonian energy: 69.37181702794591</font></div><div><font color="#000000" face="Times New Roman" size="3"> Hartree energy: 89.86177654697752</font></div><div><font color="#000000" face="Times New Roman" size="3"> Exchange-correlation energy: -29.41879490480421</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" style="background-color:rgb(255,255,0)"><font face="Times New Roman" size="3"> </font><font face="Times New Roman" size="3">Total energy: -94.01126806434611</font></font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><font color="#000000" face="Times New Roman" size="3"> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -94.011268064346112</font></div><div><font color="#000000" face="Times New Roman" size="3"><br></font></div><div><span style="color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif;font-size:13px">Now my question is:</span></div><div><span style="color:rgb(0,0,0);font-family:Arial,Helvetica,sans-serif;font-size:13px">Which total energy i have to use for my data?and why this two total energy that with yellow color is d</span><font color="#000000">ifferent?</font><br></div></div><div>Thanks in advance.<font color="#000000"><br></font></div><div><font color="#000000"><br></font></div></div>
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0996cb3f-acf7-4e34-b948-7be5936dba1f%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/0996cb3f-acf7-4e34-b948-7be5936dba1f%40googlegroups.com</a>.<br>
</blockquote></div>