<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Thank you! I will give it a try. <div class="">Kat <br class=""><div class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"> </div> <div><br class=""><blockquote type="cite" class=""><div class="">On 25 Oct 2018, at 17:56, Travis <<a href="mailto:polla...@gmail.com" class="">polla...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Direct mixing is inefficient and the number of steps required for convergence grows rapidly with system size. Switch from <font class="">DIRECT_P_MIXING to BROYDEN_MIXING or PULAY_MIXING to reduce the number of steps for convergence. See <a href="https://www.cp2k.org/_media/events:2015_cecam_tutorial:tong_qsscf.pdf" class="">https://www.cp2k.org/_media/events:2015_cecam_tutorial:tong_qsscf.pdf</a></font></div><div class=""><font color="#b00000" class=""></font><br class=""><br class="">On Wednesday, October 24, 2018 at 10:34:54 AM UTC-4, kat.n...@<a href="http://gmail.com" class="">gmail.com</a> wrote:</div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr" class="">Hi, <div class="">I have an issue with diverging SCF wavefunction optimization for 5 different systems of silicon nanocrystals with various ligands. So far this has not occurred (I have successfully simulated 20 other silicon nanocrystals with quite complicated ligands), so it does not seem to be consistent issue... </div><div class=""><br class=""></div><div class="">For silicon nanocrystal with 235 atoms in the core and surface covered with Sulfur I use these parameters (extract from cp2k.out for energy_force):</div><div class=""><br class=""></div><div class=""><div class=""><font color="#0000ff" class="">SCF PARAMETERS </font></div><div class=""><font color="#0000ff" class=""> Density guess: RESTART</font></div><div class=""><font color="#0000ff" class=""> ------------------------------<wbr class="">--------------------------</font></div><div class=""><font color="#0000ff" class=""> max_scf: 200</font></div><div class=""><font color="#0000ff" class=""> max_scf_history: 0</font></div><div class=""><font color="#0000ff" class=""> max_diis: 4</font></div><div class=""><font color="#0000ff" class=""> ------------------------------<wbr class="">--------------------------</font></div><div class=""><font color="#0000ff" class=""> eps_scf: 5.00E-04</font></div><div class=""><font color="#0000ff" class=""> eps_scf_history: 0.00E+00</font></div><div class=""><font color="#0000ff" class=""> eps_diis: 1.00E-01</font></div><div class=""><font color="#0000ff" class=""> eps_eigval: 1.00E-05</font></div><div class=""><font color="#0000ff" class=""> ------------------------------<wbr class="">--------------------------</font></div><div class=""><font color="#0000ff" class=""> level_shift [a.u.]: 0.00</font></div><div class=""><font color="#0000ff" class=""> added MOs 100 0</font></div><div class=""><font color="#0000ff" class=""> ------------------------------<wbr class="">--------------------------</font></div><div class=""><font color="#0000ff" class=""> Mixing method: DIRECT_P_MIXING</font></div><div class=""><font color="#0000ff" class=""> ------------------------------<wbr class="">--------------------------</font></div><div class=""><font color="#0000ff" class=""> No outer SCF</font></div><div class=""><br class=""></div><div class=""><font color="#0000ff" class="">Number of electrons: 1780<br class=""></font></div><div class=""><font color="#0000ff" class=""> Number of occupied orbitals: 890</font></div><div class=""><font color="#0000ff" class=""> Number of molecular orbitals: 4875</font></div><div class=""><font color="#0000ff" class=""><br class=""></font></div><div class=""><font color="#0000ff" class=""> Number of orbital functions: 4875</font></div><div class=""><font color="#0000ff" class=""> Number of independent orbital functions: 4875</font></div><div class=""><font color="#0000ff" class=""><br class=""></font></div><div class=""><font color="#0000ff" class=""> Extrapolation method: initial_guess</font></div><div class=""><br class=""></div><div class="">and I get this divergence in the optimization already after 2nd step:</div><div class=""><br class=""></div><div class=""><font color="#ff0000" class=""> SCF WAVEFUNCTION OPTIMIZATION</font></div><div class=""><font color="#ff0000" class=""><br class=""></font></div><div class=""><font color="#ff0000" class=""> Step Update method Time Convergence Total energy Change</font></div><div class=""><font color="#ff0000" class=""> ------------------------------<wbr class="">------------------------------<wbr class="">------------------</font></div><div class=""><font color="#ff0000" class=""> 1 P_Mix/Diag. 0.40E+00 4.2 0.10908716 -2354.4136559975 -2.35E+03</font></div><div class=""><font color="#ff0000" class=""> 2 P_Mix/Diag. 0.40E+00 5.0 0.44462605 -2354.4126056799 1.05E-03</font></div><div class=""><font color="#ff0000" class=""> 3 P_Mix/Diag. 0.40E+00 5.1 0.53885704 -2354.3562265414 5.64E-02</font></div><div class=""><font color="#ff0000" class=""> 4 P_Mix/Diag. 0.40E+00 5.0 3.07899832 -2352.5424379413 1.81E+00</font></div><div class=""><font color="#ff0000" class=""> 5 P_Mix/Diag. 0.40E+00 5.0 33.29887563 -1891.1308608487 4.61E+02</font></div><div class=""><font color="#ff0000" class=""> 6 P_Mix/Diag. 0.40E+00 5.3 30.17765973 4133.1886655512 6.02E+03</font></div><div class=""><font color="#ff0000" class=""> 7 P_Mix/Diag. 0.40E+00 5.1 32.02311479 3797.3039280923 -3.36E+02</font></div><div class=""><font color="#ff0000" class=""> 8 P_Mix/Diag. 0.40E+00 5.1 31.83587407 1215.6949983041 -2.58E+03</font></div><div class=""><font color="#ff0000" class=""> 9 P_Mix/Diag. 0.40E+00 5.1 33.45037356 4635.2206528830 3.42E+03</font></div><div class=""><font color="#ff0000" class=""> 10 P_Mix/Diag. 0.40E+00 5.1 30.96157640 2861.7052141337 -1.77E+03</font></div><div class=""><font color="#ff0000" class=""> 11 P_Mix/Diag. 0.40E+00 5.1 29.36705839 2709.3853227498 -1.52E+02</font></div><div class=""><font color="#ff0000" class=""> 12 P_Mix/Diag. 0.40E+00 5.5 31.13837241 3593.9217491598 8.85E+02</font></div><div class=""><font color="#ff0000" class=""> 13 P_Mix/Diag. 0.40E+00 5.1 34.63292667 4412.8333731638 8.19E+02</font></div><div class=""><font color="#ff0000" class=""> 14 P_Mix/Diag. 0.40E+00 5.1 30.85152040 4458.1077941490 4.53E+01</font></div></div><div class=""><font color="#ff0000" class="">.......</font></div><div class=""><div class=""> <font color="#ff0000" class="">Leaving inner SCF loop after reaching 200 steps.</font></div><div class=""><font color="#ff0000" class=""><br class=""></font></div><div class=""><font color="#ff0000" class=""><br class=""></font></div><div class=""><font color="#ff0000" class=""> Electronic density on regular grids: -1779.9999999908 0.0000000092</font></div><div class=""><font color="#ff0000" class=""> Core density on regular grids: 1779.9999997505 -0.0000002495</font></div><div class=""><font color="#ff0000" class=""> Total charge density on r-space grids: -0.0000002402</font></div><div class=""><font color="#ff0000" class=""> Total charge density g-space grids: -0.0000002402</font></div><div class=""><font color="#ff0000" class=""><br class=""></font></div><div class=""><font color="#ff0000" class=""> Overlap energy of the core charge distribution: 0.00000002843702</font></div><div class=""><font color="#ff0000" class=""> Self energy of the core charge distribution: -5795.76572189967919</font></div><div class=""><font color="#ff0000" class=""> Core Hamiltonian energy: 2938.96179612088508</font></div><div class=""><font color="#ff0000" class=""> Hartree energy: 7673.11151856082142</font></div><div class=""><font color="#ff0000" class=""> Exchange-correlation energy: -640.40137237794443</font></div><div class=""><font color="#ff0000" class=""><br class=""></font></div><div class=""><font color="#ff0000" class=""> Total energy: 4175.90622043252006</font></div><div class=""><font color="#ff0000" class=""><br class=""></font></div><div class=""><font color="#ff0000" class=""> *** WARNING in qs_scf.F:479 :: SCF run NOT converged ***</font></div><div class=""><font color="#ff0000" class=""><br class=""></font></div><div class=""><font color="#ff0000" class=""><br class=""></font></div><div class=""><font color="#ff0000" class=""> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 55520.780056994452025</font></div></div><div class=""><br class=""></div><div class="">But the system is fully relaxed, so the SCF run converged before (for the GEO_OPT) - see below the relaxation cp2k.out extract:<br class=""></div><div class=""><br class=""></div><div class=""><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class="">-------- Informations at step = 25 ------------</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Optimization Method = CG</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Total Energy = -2354.4137112872</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Real energy change = -0.0000012787</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Decrease in energy = YES</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Used time = 475.723</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Convergence check :</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Max. step size = 0.0023939758</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Conv. limit for step size = 0.0030000000</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Convergence in step size = YES</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> RMS step size = 0.0003373842</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Conv. limit for RMS step = 0.0015000000</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Convergence in RMS step = YES</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Max. gradient = 0.0004156999</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Conv. limit for gradients = 0.0004500000</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Conv. in gradients = YES</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> RMS gradient = 0.0000585848</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Conv. limit for RMS grad. = 0.0003000000</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Conv. in RMS gradients = YES</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> -----------------------------<wbr class="">----------------------</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> *****************************<wbr class="">******************************<wbr class="">********************</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> *** GEOMETRY OPTIMIZATION COMPLETED ***</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> *****************************<wbr class="">******************************<wbr class="">********************</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Reevaluating energy at the minimum</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Number of electrons: 1780</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Number of occupied orbitals: 890</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Number of molecular orbitals: 890</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Number of orbital functions: 4875</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Number of independent orbital functions: 4875</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Extrapolation method: ASPC</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> SCF WAVEFUNCTION OPTIMIZATION</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> ------------------------------<wbr class="">----- OT ------------------------------<wbr class="">---------</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Minimizer : DIIS : direct inversion</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> in the iterative subspace</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> using 7 DIIS vectors</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> safer DIIS on</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Preconditioner : FULL_KINETIC : inversion of T + eS</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Precond_solver : DEFAULT</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> stepsize : 0.15000000 energy_gap : 0.20000000</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> eps_taylor : 0.10000E-15 max_taylor : 4</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> ------------------------------<wbr class="">----- OT ------------------------------<wbr class="">---------</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Step Update method Time Convergence Total energy Change</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> ------------------------------<wbr class="">------------------------------<wbr class="">------------------</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> 1 OT DIIS 0.15E+00 3.5 0.00000227 -2354.4136673140 -2.35E+03</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> 2 OT DIIS 0.15E+00 4.2 0.00000210 -2354.4136705162 -3.20E-06</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> 3 OT DIIS 0.15E+00 4.1 0.00000166 -2354.4136799605 -9.44E-06</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> 4 OT DIIS 0.15E+00 4.1 0.00000127 -2354.4136892114 -9.25E-06</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> 5 OT DIIS 0.15E+00 4.1 0.00000111 -2354.4136936860 -4.47E-06</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> 6 OT DIIS 0.15E+00 4.1 0.00000103 -2354.4136965337 -2.85E-06</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> 7 OT DIIS 0.15E+00 4.1 0.00000092 -2354.4137006183 -4.08E-06</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> *** SCF run converged in 7 steps ***</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Electronic density on regular grids: -1779.9999999998 0.0000000002</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Core density on regular grids: 1779.9999997509 -0.0000002491</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Total charge density on r-space grids: -0.0000002490</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Total charge density g-space grids: -0.0000002490</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Overlap energy of the core charge distribution: 0.00000002843702</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Self energy of the core charge distribution: -5795.76572189967919</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Core Hamiltonian energy: 1266.52936221037999</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Hartree energy: 2771.64162064259563</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Exchange-correlation energy: -596.81896159999383</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> Total energy: -2354.41370061826001</font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2354.413700618260009</font></span></div></div><div class=""><span style="background-color:rgb(255,255,255)" class=""><font color="#ff00ff" class=""><br class=""></font></span></div><div class=""><div class="">Please, anyone has an idea what am I doing wrong? </div></div><div class=""><br class=""></div><div class="">Thank you in advance for any advice... </div><div class=""><br class=""></div><div class="">best regards</div><div class=""><br class=""></div><div class="">Katerina (Uni Amsterdam, NL)</div></div></blockquote></div><div class=""><br class="webkit-block-placeholder"></div> -- <br class=""> You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" class="">cp2k+uns...@googlegroups.com</a>.<br class=""> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class=""> Visit this group at <a href="https://groups.google.com/group/cp2k" class="">https://groups.google.com/group/cp2k</a>.<br class=""> For more options, visit <a href="https://groups.google.com/d/optout" class="">https://groups.google.com/d/optout</a>.<br class=""> </div></blockquote></div><br class=""></div></body></html>