<div dir="ltr">Hi, <div><br></div><div>I am not an expert of CP2K, but I know you need to be carefull when metal atoms are involved (i.e. Ag atoms) in CP2K. </div><div><br></div><div>Normally the uncoverged result indicates a bad initial geometry, which means you need to double check the validity of your input structure.</div><div><br></div><div>Good luck!</div><div>Haibei</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Sun Geng <<a href="mailto:gengs...@gmail.com">gengs...@gmail.com</a>> 于2020年9月17日周四上午11:35写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Haibei,<div>Thank you for your reply, below is the &global and &motion inputs, <div>but I would think the SCF convergence is not related to those ionic movement setups.</div><div>I have not get the first SCF cycle converged yet.<br>Best,<br>Geng</div><div><br></div><div>&GLOBAL<div> PROJECT cp2k</div><div> PRINT_LEVEL LOW</div><div>! PREFERRED_FFT_LIBRARY FFTSG</div><div> PREFERRED_DIAG_LIBRARY ELPA</div><div> RUN_TYPE GEO_OPT</div><div>&END GLOBAL</div><div>&MOTION</div><div> &GEO_OPT</div><div> TYPE MINIMIZATION</div><div> MAX_ITER 200</div><div> OPTIMIZER CG</div><div> &END GEO_OPT</div><div> &PRINT</div><div> &TRAJECTORY</div><div> FILENAME structure_opt</div><div> &EACH</div><div> QS_SCF -1</div><div> GEO_OPT 1</div><div> &END</div><div> &END</div><div> &END</div><div>&END MOTION</div><div><br></div><div><br></div></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年9月16日星期三 UTC-7 下午6:47:52<<a href="mailto:ha...@gmail.com" target="_blank">ha...@gmail.com</a>> 写道：<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">Hi there, <div><br></div><div>Maybe you should provide the intact and full input. For example, where is the &GLOBAL and &MOTION sections?</div><div><br></div><div> A quick advice is to use different optimizers such as "BFGS, CG or LBFGS".</div><div><br></div><div>Cheers,</div><div>Haibei</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Sun Geng <<a rel="nofollow">ge...@gmail.com</a>> 于2020年9月17日周四上午6:15写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K users,<div><br></div><div>I am using CP2K to study a bulk system with +1 charge, and try to optimize the structure.</div><div>here is the input:</div><div><br></div><div><div><font face="Courier New">&FORCE_EVAL</font></div><div><font face="Courier New"> &DFT</font></div><div><font face="Courier New"> CHARGE 1</font></div><div><font face="Courier New"> UKS</font></div><div><font face="Courier New"> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL</font></div><div><font face="Courier New"> BASIS_SET_FILE_NAME BASIS_MOLOPT</font></div><div><font face="Courier New"> BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT</font></div><div><font face="Courier New"> BASIS_SET_FILE_NAME BASIS_ADMM</font></div><div><font face="Courier New"> POTENTIAL_FILE_NAME GTH_POTENTIALS</font></div><div><font face="Courier New"> &MGRID</font></div><div><font face="Courier New"> CUTOFF 550</font></div><div><font face="Courier New"> REL_CUTOFF 50</font></div><div><font face="Courier New"> COMMENSURATE</font></div><div><font face="Courier New"> &END MGRID</font></div><div><font face="Courier New"> &QS</font></div><div><font face="Courier New"> EXTRAPOLATION PS</font></div><div><font face="Courier New"> EXTRAPOLATION_ORDER 3</font></div><div><font face="Courier New"> EPS_DEFAULT 1.0E-12</font></div><div><font face="Courier New"> MAP_CONSISTENT T<br></font></div><div><font face="Courier New"> &END QS</font></div><div><font face="Courier New"> &SCF</font></div><div><font face="Courier New"> SCF_GUESS RESTART</font></div><div><font face="Courier New"> EPS_SCF 1.0E-7</font></div><div><font face="Courier New"> MAX_SCF 300</font></div><div><font face="Courier New"> ADDED_MOS 100 100</font></div><div><font face="Courier New"> &DIAGONALIZATION</font></div><div><font face="Courier New"> ALGORITHM STANDARD</font></div><div><font face="Courier New"> &END DIAGONALIZATION</font></div><div><font face="Courier New"> &SMEAR ON</font></div><div><font face="Courier New"> METHOD FERMI_DIRAC</font></div><div><font face="Courier New"> ELECTRONIC_TEMPERATURE [K] 300</font></div><div><font face="Courier New"> &END SMEAR</font></div><div><font face="Courier New"> &MIXING</font></div><div><font face="Courier New"> METHOD BROYDEN_MIXING</font></div><div><font face="Courier New"> ALPHA 0.2</font></div><div><font face="Courier New"> BETA 1.5</font></div><div><font face="Courier New"> NBROYDEN 8</font></div><div><font face="Courier New"> &END MIXING</font></div><div><font face="Courier New"> &END SCF</font></div><div><font face="Courier New"> &XC</font></div><div><font face="Courier New"> &XC_FUNCTIONAL PBE</font></div><div><font face="Courier New"> &END XC_FUNCTIONAL</font></div><div><font face="Courier New"> &END XC</font></div><div><font face="Courier New"> &END DFT</font></div><div><font face="Courier New"> &SUBSYS</font></div><div><font face="Courier New"> &KIND H</font></div><div><font face="Courier New"> BASIS_SET DZVP-MOLOPT-SR-GTH-q1</font></div><div><font face="Courier New"> POTENTIAL GTH-PBE-q1</font></div><div><font face="Courier New"> &END KIND</font></div><div><font face="Courier New"> &KIND O</font></div><div><font face="Courier New"> BASIS_SET DZVP-MOLOPT-SR-GTH-q6</font></div><div><font face="Courier New"> POTENTIAL GTH-PBE-q6</font></div><div><font face="Courier New"> &END KIND</font></div><div><font face="Courier New"> &KIND W</font></div><div><font face="Courier New"> BASIS_SET DZVP-MOLOPT-SR-GTH-q14</font></div><div><font face="Courier New"> POTENTIAL GTH-PBE-q14</font></div><div><font face="Courier New"> &END KIND</font></div><div><font face="Courier New"> &KIND P</font></div><div><font face="Courier New"> BASIS_SET DZVP-MOLOPT-SR-GTH-q5</font></div><div><font face="Courier New"> POTENTIAL GTH-PBE-q5</font></div><div><font face="Courier New"> &END KIND</font></div><div><font face="Courier New"> &KIND Ag</font></div><div><font face="Courier New"> BASIS_SET DZVP-MOLOPT-SR-GTH-q11</font></div><div><font face="Courier New"> POTENTIAL GTH-PBE-q11</font></div><div><font face="Courier New"> &END KIND</font></div><div><font face="Courier New"> &CELL</font></div><div><font face="Courier New"> PERIODIC XYZ</font></div><div><font face="Courier New"> CELL_FILE_FORMAT CIF</font></div><div><font face="Courier New"> CELL_FILE_NAME optimized.cif</font></div><div><font face="Courier New"> &END CELL</font></div><div><font face="Courier New"> &TOPOLOGY</font></div><div><font face="Courier New"> COORD_FILE_FORMAT CIF</font></div><div><font face="Courier New"> COORD_FILE_NAME optimized.cif</font></div><div><font face="Courier New"> &END</font></div><div><font face="Courier New"> &END SUBSYS</font></div><div><font face="Courier New">&END FORCE_EVAL</font></div></div><div><br></div><div>and here is the output for SCF part:</div><div><div><br></div><div> <font face="Courier New">Spin 1</font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New"> Number of electrons: 446</font></div><div><font face="Courier New"> Number of occupied orbitals: 446</font></div><div><font face="Courier New"> Number of molecular orbitals: 546</font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New"> Spin 2</font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New"> Number of electrons: 445</font></div><div><font face="Courier New"> Number of occupied orbitals: 445</font></div><div><font face="Courier New"> Number of molecular orbitals: 545</font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New"> Number of orbital functions: 1840</font></div><div><font face="Courier New"> Number of independent orbital functions: 1840</font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New"> Extrapolation method: initial_guess</font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New"> *** WARNING in qs_initial_guess.F:280 :: User requested to restart the ***</font></div><div><font face="Courier New"> *** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***</font></div><div><font face="Courier New"> *** not exist. Please check the existence of the file or change properly ***</font></div><div><font face="Courier New"> *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***</font></div><div><font face="Courier New"> *** using ATOMIC GUESS. ***</font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New"> SCF WAVEFUNCTION OPTIMIZATION</font></div><div><font face="Courier New"><br></font></div><div><font face="Courier New"> Step Update method Time Convergence Total energy Change</font></div><div><font face="Courier New"> ------------------------------------------------------------------------------</font></div><div><font face="Courier New"> 1 NoMix/Diag. 0.20E+00 29.2 0.89451076 -3162.6429026815 -3.16E+03</font></div><div><font face="Courier New"> 2 Broy./Diag. 0.20E+00 42.7 0.06835387 -3049.3301192902 1.13E+02</font></div><div><font face="Courier New"> 3 Broy./Diag. 0.20E+00 40.9 0.13673666 -3118.6830929147 -6.94E+01</font></div><div><font face="Courier New"> 4 Broy./Diag. 0.20E+00 35.7 0.06958362 -3172.9617597277 -5.43E+01</font></div><div><font face="Courier New"> 5 Broy./Diag. 0.20E+00 45.9 0.09834453 -3156.7580584199 1.62E+01</font></div><div><font face="Courier New"> 6 Broy./Diag. 0.20E+00 40.6 0.08099131 -3158.2583063423 -1.50E+00</font></div><div><font face="Courier New"> 7 Broy./Diag. 0.20E+00 32.1 0.03272365 -3157.4381248235 8.20E-01</font></div><div><font face="Courier New"> 8 Broy./Diag. 0.20E+00 36.5 0.01783385 -3156.7305115815 7.08E-01</font></div><div><font face="Courier New"> 9 Broy./Diag. 0.20E+00 34.8 0.02118559 -3157.7282159160 -9.98E-01</font></div><div><font face="Courier New"> 10 Broy./Diag. 0.20E+00 32.2 0.01011534 -3158.9127284866 -1.18E+00</font></div><div><font face="Courier New"> 11 Broy./Diag. 0.20E+00 41.7 0.01396047 -3159.1191669326 -2.06E-01</font></div><div><font face="Courier New"> 12 Broy./Diag. 0.20E+00 30.5 0.02559684 -3159.1783839356 -5.92E-02</font></div><div><font face="Courier New"> 13 Broy./Diag. 0.20E+00 32.8 0.00532253 -3159.2177559710 -3.94E-02</font></div><div><font face="Courier New"> 14 Broy./Diag. 0.20E+00 31.8 0.02180308 -3159.1717434947 4.60E-02</font></div><div><font face="Courier New"> 15 Broy./Diag. 0.20E+00 36.2 0.01648805 -3159.1430712622 2.87E-02</font></div><div><font face="Courier New"> 16 Broy./Diag. 0.20E+00 26.4 0.03447719 -3158.9593624648 1.84E-01</font></div><div><font face="Courier New"> 17 Broy./Diag. 0.20E+00 34.5 0.01780160 -3158.8442985597 1.15E-01</font></div><div><font face="Courier New"> 18 Broy./Diag. 0.20E+00 26.8 0.01657931 -3158.8923825923 -4.81E-02</font></div><div><font face="Courier New"> 19 Broy./Diag. 0.20E+00 34.8 0.02037717 -3158.8916640827 7.19E-04</font></div><div><font face="Courier New"> 20 Broy./Diag. 0.20E+00 42.5 0.00485428 -3158.8961038765 -4.44E-03</font></div><div><font face="Courier New"> 21 Broy./Diag. 0.20E+00 39.6 0.01150238 -3158.8792816504 1.68E-02</font></div><div><font face="Courier New"> 22 Broy./Diag. 0.20E+00 31.7 0.00418097 -3158.8345904231 4.47E-02</font></div><div><font face="Courier New"> 23 Broy./Diag. 0.20E+00 42.6 0.00868663 -3158.8200898050 1.45E-02</font></div><div><font face="Courier New"> 24 Broy./Diag. 0.20E+00 28.0 0.02012795 -3158.8361601235 -1.61E-02</font></div><div><font face="Courier New"> 25 Broy./Diag. 0.20E+00 41.8 0.00273285 -3158.8696842529 -3.35E-02</font></div><div><font face="Courier New"> 26 Broy./Diag. 0.20E+00 38.0 0.01834681 -3158.9169936183 -4.73E-02</font></div><div><font face="Courier New"> 27 Broy./Diag. 0.20E+00 25.4 0.00390719 -3158.9254900262 -8.50E-03</font></div><div><font face="Courier New"> 28 Broy./Diag. 0.20E+00 36.7 0.00732661 -3158.9313554692 -5.87E-03</font></div><div><font face="Courier New"> 29 Broy./Diag. 0.20E+00 28.4 0.00944093 -3158.9309376819 4.18E-04</font></div><div><font face="Courier New"> 30 Broy./Diag. 0.20E+00 36.5 0.00575205 -3158.9309675431 -2.99E-05</font></div><div><font face="Courier New"> 31 Broy./Diag. 0.20E+00 24.2 0.00694190 -3158.9348626028 -3.90E-03</font></div><div><font face="Courier New"> 32 Broy./Diag. 0.20E+00 31.6 0.00379752 -3158.9366629862 -1.80E-03</font></div><div><font face="Courier New"> 33 Broy./Diag. 0.20E+00 22.5 0.00774378 -3158.9435293508 -6.87E-03</font></div><div><font face="Courier New"> 34 Broy./Diag. 0.20E+00 24.8 0.00951415 -3158.9464593354 -2.93E-03</font></div><div><font face="Courier New"> 35 Broy./Diag. 0.20E+00 42.1 0.00751249 -3158.9376966328 8.76E-03</font></div><div><font face="Courier New"> 36 Broy./Diag. 0.20E+00 26.2 0.00199334 -3158.9353993219 2.30E-03</font></div><div><font face="Courier New"> 37 Broy./Diag. 0.20E+00 34.9 0.00427585 -3158.9336122741 1.79E-03</font></div><div><font face="Courier New"> 38 Broy./Diag. 0.20E+00 23.0 0.00193232 -3158.9300421729 3.57E-03</font></div><div><font face="Courier New"> 39 Broy./Diag. 0.20E+00 36.9 0.00141459 -3158.9253000238 4.74E-03</font></div><div><font face="Courier New"> 40 Broy./Diag. 0.20E+00 28.7 0.00308787 -3158.9259688644 -6.69E-04</font></div><div><font face="Courier New"> 41 Broy./Diag. 0.20E+00 37.6 0.00099441 -3158.9283356817 -2.37E-03</font></div><div><font face="Courier New"> 42 Broy./Diag. 0.20E+00 37.7 0.00086304 -3158.9295288981 -1.19E-03</font></div><div><font face="Courier New"> 43 Broy./Diag. 0.20E+00 31.0 0.00233147 -3158.9321116185 -2.58E-03</font></div><div><font face="Courier New"> 44 Broy./Diag. 0.20E+00 38.8 0.00282812 -3158.9332794477 -1.17E-03</font></div><div><font face="Courier New"> 45 Broy./Diag. 0.20E+00 32.3 0.00179904 -3158.9355324522 -2.25E-03</font></div><div><font face="Courier New"> 46 Broy./Diag. 0.20E+00 38.4 0.00070900 -3158.9356072233 -7.48E-05</font></div><div><font face="Courier New"> 47 Broy./Diag. 0.20E+00 26.3 0.00178940 -3158.9359573955 -3.50E-04</font></div><div><font face="Courier New"> 48 Broy./Diag. 0.20E+00 22.5 0.00148086 -3158.9358158944 1.42E-04</font></div><div><font face="Courier New"> 49 Broy./Diag. 0.20E+00 22.6 0.00133155 -3158.9361011237 -2.85E-04</font></div><div><font face="Courier New"> 50 Broy./Diag. 0.20E+00 22.4 0.00108193 -3158.9353836539 7.17E-04</font></div><div><font face="Courier New"> 51 Broy./Diag. 0.20E+00 22.5 0.00475385 -3158.9365929745 -1.21E-03</font></div><div><font face="Courier New"> 52 Broy./Diag. 0.20E+00 22.5 0.00101417 -3158.9414298715 -4.84E-03</font></div><div><font face="Courier New"> 53 Broy./Diag. 0.20E+00 22.5 0.00074742 -3158.9408986224 5.31E-04</font></div><div><font face="Courier New"> 54 Broy./Diag. 0.20E+00 37.2 0.00160292 -3158.9399250202 9.74E-04</font></div><div><font face="Courier New"> 55 Broy./Diag. 0.20E+00 35.0 0.00180981 -3158.9389882830 9.37E-04</font></div><div><font face="Courier New"> 56 Broy./Diag. 0.20E+00 34.1 0.00101710 -3158.9389977636 -9.48E-06</font></div><div><font face="Courier New"> 57 Broy./Diag. 0.20E+00 23.0 0.00114587 -3158.9392492436 -2.51E-04</font></div><div><font face="Courier New"> 58 Broy./Diag. 0.20E+00 37.8 0.00220519 -3158.9387605750 4.89E-04</font></div><div><font face="Courier New"> 59 Broy./Diag. 0.20E+00 30.4 0.00032853 -3158.9385569682 2.04E-04</font></div><div><font face="Courier New"> 60 Broy./Diag. 0.20E+00 29.3 0.00205265 -3158.9386583532 -1.01E-04</font></div><div><font face="Courier New"> 61 Broy./Diag. 0.20E+00 27.8 0.00139873 -3158.9383562600 3.02E-04</font></div><div><font face="Courier New"> 62 Broy./Diag. 0.20E+00 38.4 0.00024160 -3158.9390152530 -6.59E-04</font></div><div><font face="Courier New"> 63 Broy./Diag. 0.20E+00 28.3 0.00573947 -3158.9396907479 -6.75E-04</font></div><div><font face="Courier New"> 64 Broy./Diag. 0.20E+00 38.1 0.00196458 -3158.9410245046 -1.33E-03</font></div><div><font face="Courier New"> 65 Broy./Diag. 0.20E+00 45.2 0.00179614 -3158.9411543337 -1.30E-04</font></div><div><font face="Courier New"> 66 Broy./Diag. 0.20E+00 29.7 0.00452601 -3158.9414841380 -3.30E-04</font></div><div><font face="Courier New"> 67 Broy./Diag. 0.20E+00 35.4 0.00172292 -3158.9413898840 9.43E-05</font></div><div><font face="Courier New"> 68 Broy./Diag. 0.20E+00 37.1 0.00326630 -3158.9409273881 4.62E-04</font></div><div><font face="Courier New"> 69 Broy./Diag. 0.20E+00 45.2 0.00217994 -3158.9412881453 -3.61E-04</font></div><div><font face="Courier New"> 70 Broy./Diag. 0.20E+00 40.6 0.00177248 -3158.9411038537 1.84E-04</font></div><div><font face="Courier New"> 71 Broy./Diag. 0.20E+00 40.5 0.00556252 -3158.9403155792 7.88E-04</font></div><div><font face="Courier New"> 72 Broy./Diag. 0.20E+00 38.5 0.00065509 -3158.9381473872 2.17E-03</font></div><div><font face="Courier New"> 73 Broy./Diag. 0.20E+00 32.8 0.00070470 -3158.9382797518 -1.32E-04</font></div><div><font face="Courier New"> 74 Broy./Diag. 0.20E+00 44.3 0.00147190 -3158.9383945291 -1.15E-04</font></div><div><font face="Courier New"> 75 Broy./Diag. 0.20E+00 32.6 0.00209594 -3158.9378160701 5.78E-04</font></div><div><font face="Courier New"> 76 Broy./Diag. 0.20E+00 42.1 0.00063422 -3158.9378127379 3.33E-06</font></div><div><font face="Courier New"> 77 Broy./Diag. 0.20E+00 38.5 0.00354342 -3158.9377893967 2.33E-05</font></div><div><font face="Courier New"> 78 Broy./Diag. 0.20E+00 22.4 0.00249106 -3158.9395472286 -1.76E-03</font></div><div><font face="Courier New"> 79 Broy./Diag. 0.20E+00 41.5 0.00199009 -3158.9386306696 9.17E-04</font></div><div><font face="Courier New"> 80 Broy./Diag. 0.20E+00 44.9 0.00133807 -3158.9383378799 2.93E-04</font></div><div><font face="Courier New"> 81 Broy./Diag. 0.20E+00 44.5 0.00165782 -3158.9382333617 1.05E-04</font></div><div><font face="Courier New"> 82 Broy./Diag. 0.20E+00 32.9 0.00047526 -3158.9388671865 -6.34E-04</font></div><div><font face="Courier New"> 83 Broy./Diag. 0.20E+00 42.9 0.00048036 -3158.9385637254 3.03E-04</font></div><div><font face="Courier New"> 84 Broy./Diag. 0.20E+00 45.5 0.00107296 -3158.9386852294 -1.22E-04</font></div><div><font face="Courier New"> 85 Broy./Diag. 0.20E+00 41.7 0.00142251 -3158.9383795982 3.06E-04</font></div><div><font face="Courier New"> 86 Broy./Diag. 0.20E+00 42.1 0.00082982 -3158.9382992687 8.03E-05</font></div><div><font face="Courier New"> 87 Broy./Diag. 0.20E+00 32.3 0.00130730 -3158.9378720570 4.27E-04</font></div><div><font face="Courier New"> 88 Broy./Diag. 0.20E+00 43.4 0.00160192 -3158.9379381501 -6.61E-05</font></div><div><font face="Courier New"> 89 Broy./Diag. 0.20E+00 44.9 0.00200376 -3158.9369819375 9.56E-04</font></div><div><font face="Courier New"> 90 Broy./Diag. 0.20E+00 48.4 0.00030780 -3158.9372356839 -2.54E-04</font></div><div><font face="Courier New"> 91 Broy./Diag. 0.20E+00 39.3 0.00041707 -3158.9377762720 -5.41E-04</font></div><div><font face="Courier New"> 92 Broy./Diag. 0.20E+00 40.1 0.00058788 -3158.9372819846 4.94E-04</font></div><div><font face="Courier New"> 93 Broy./Diag. 0.20E+00 40.5 0.00136910 -3158.9371474170 1.35E-04</font></div><div><font face="Courier New"> 94 Broy./Diag. 0.20E+00 39.8 0.00016182 -3158.9367337407 4.14E-04</font></div><div><font face="Courier New"> 95 Broy./Diag. 0.20E+00 26.6 0.00238628 -3158.9369656511 -2.32E-04</font></div><div><font face="Courier New"> 96 Broy./Diag. 0.20E+00 43.7 0.00116006 -3158.9373876912 -4.22E-04</font></div><div><font face="Courier New"> 97 Broy./Diag. 0.20E+00 45.1 0.00207758 -3158.9368022064 5.85E-04</font></div><div><font face="Courier New"> 98 Broy./Diag. 0.20E+00 43.6 0.00079290 -3158.9364548934 3.47E-04</font></div><div><font face="Courier New"> 99 Broy./Diag. 0.20E+00 46.2 0.00092796 -3158.9372004011 -7.46E-04</font></div><div><font face="Courier New"> 100 Broy./Diag. 0.20E+00 38.2 0.00500334 -3158.9376972675 -4.97E-04</font></div><div><font face="Courier New"> 101 Broy./Diag. 0.20E+00 40.1 0.00106711 -3158.9381744626 -4.77E-04</font></div><div><font face="Courier New"> 102 Broy./Diag. 0.20E+00 41.7 0.00343650 -3158.9377555298 4.19E-04</font></div><div><font face="Courier New"> 103 Broy./Diag. 0.20E+00 44.8 0.00267783 -3158.9383934292 -6.38E-04</font></div><div><font face="Courier New"> 104 Broy./Diag. 0.20E+00 45.6 0.00071476 -3158.9375202197 8.73E-04</font></div><div><font face="Courier New"> 105 Broy./Diag. 0.20E+00 40.4 0.00155390 -3158.9378390866 -3.19E-04</font></div><div><font face="Courier New"> 106 Broy./Diag. 0.20E+00 38.8 0.00234517 -3158.9387128348 -8.74E-04</font></div><div><font face="Courier New"> 107 Broy./Diag. 0.20E+00 48.5 0.00097231 -3158.9396178203 -9.05E-04</font></div><div><font face="Courier New"> 108 Broy./Diag. 0.20E+00 38.3 0.00080812 -3158.9398610567 -2.43E-04</font></div><div><font face="Courier New"> 109 Broy./Diag. 0.20E+00 34.3 0.00215088 -3158.9389043870 9.57E-04</font></div><div><font face="Courier New"> 110 Broy./Diag. 0.20E+00 31.4 0.00177769 -3158.9383907222 5.14E-04</font></div><div><font face="Courier New"> 111 Broy./Diag. 0.20E+00 44.8 0.00065825 -3158.9381760277 2.15E-04</font></div><div><font face="Courier New"> 112 Broy./Diag. 0.20E+00 45.5 0.00215273 -3158.9383009723 -1.25E-04</font></div><div><font face="Courier New"> 113 Broy./Diag. 0.20E+00 41.6 0.00109198 -3158.9393934584 -1.09E-03</font></div><div><font face="Courier New"> 114 Broy./Diag. 0.20E+00 40.0 0.00093046 -3158.9396303494 -2.37E-04</font></div><div><font face="Courier New"> 115 Broy./Diag. 0.20E+00 43.3 0.00176033 -3158.9399720471 -3.42E-04</font></div><div><font face="Courier New"> 116 Broy./Diag. 0.20E+00 40.1 0.00096409 -3158.9397376651 2.34E-04</font></div><div><font face="Courier New"> 117 Broy./Diag. 0.20E+00 45.3 0.00125691 -3158.9392869885 4.51E-04</font></div><div><font face="Courier New"> 118 Broy./Diag. 0.20E+00 44.2 0.00132855 -3158.9387103155 5.77E-04</font></div><div><font face="Courier New"> 119 Broy./Diag. 0.20E+00 42.3 0.00149879 -3158.9386595393 5.08E-05</font></div><div><font face="Courier New"> 120 Broy./Diag. 0.20E+00 30.4 0.00143229 -3158.9384132380 2.46E-04</font></div><div><font face="Courier New"> 121 Broy./Diag. 0.20E+00 43.8 0.00179008 -3158.9380890800 3.24E-04</font></div><div><font face="Courier New"> 122 Broy./Diag. 0.20E+00 43.4 0.00099314 -3158.9380058169 8.33E-05</font></div><div><font face="Courier New"> 123 Broy./Diag. 0.20E+00 42.1 0.00091292 -3158.9385543943 -5.49E-04</font></div><div><font face="Courier New"> 124 Broy./Diag. 0.20E+00 34.8 0.00048706 -3158.9392044760 -6.50E-04</font></div><div><font face="Courier New"> 125 Broy./Diag. 0.20E+00 43.0 0.00207348 -3158.9394986504 -2.94E-04</font></div><div><font face="Courier New"> 126 Broy./Diag. 0.20E+00 45.9 0.00153626 -3158.9405092916 -1.01E-03</font></div><div><font face="Courier New"> 127 Broy./Diag. 0.20E+00 40.5 0.00316672 -3158.9406092849 -1.00E-04</font></div><div><font face="Courier New"> 128 Broy./Diag. 0.20E+00 43.6 0.00060328 -3158.9411260512 -5.17E-04</font></div><div><font face="Courier New"> 129 Broy./Diag. 0.20E+00 40.9 0.00124325 -3158.9398080085 1.32E-03</font></div><div><font face="Courier New"> 130 Broy./Diag. 0.20E+00 40.1 0.00105586 -3158.9390224278 7.86E-04</font></div><div><font face="Courier New"> 131 Broy./Diag. 0.20E+00 35.2 0.00376178 -3158.9392740528 -2.52E-04</font></div><div><font face="Courier New"> 132 Broy./Diag. 0.20E+00 42.1 0.00145841 -3158.9393697934 -9.57E-05</font></div><div><font face="Courier New"> 133 Broy./Diag. 0.20E+00 42.1 0.00071196 -3158.9393684613 1.33E-06</font></div><div><font face="Courier New"> 134 Broy./Diag. 0.20E+00 41.2 0.00179287 -3158.9391322902 2.36E-04</font></div><div><font face="Courier New"> 135 Broy./Diag. 0.20E+00 38.1 0.00044719 -3158.9392016770 -6.94E-05</font></div><div><font face="Courier New"> 136 Broy./Diag. 0.20E+00 41.2 0.00157808 -3158.9394541806 -2.53E-04</font></div><div><font face="Courier New"> 137 Broy./Diag. 0.20E+00 47.0 0.00098181 -3158.9396660200 -2.12E-04</font></div><div><font face="Courier New"> 138 Broy./Diag. 0.20E+00 39.5 0.00162220 -3158.9396913205 -2.53E-05</font></div><div><font face="Courier New"> 139 Broy./Diag. 0.20E+00 43.0 0.00289676 -3158.9400550759 -3.64E-04</font></div><div><font face="Courier New"> 140 Broy./Diag. 0.20E+00 39.7 0.00149967 -3158.9406717084 -6.17E-04</font></div><div><font face="Courier New"> 141 Broy./Diag. 0.20E+00 46.1 0.00159591 -3158.9412353749 -5.64E-04</font></div><div><font face="Courier New"> 142 Broy./Diag. 0.20E+00 42.4 0.00187668 -3158.9411012693 1.34E-04</font></div><div><font face="Courier New"> 143 Broy./Diag. 0.20E+00 40.1 0.00067059 -3158.9401622911 9.39E-04</font></div><div><font face="Courier New"> 144 Broy./Diag. 0.20E+00 38.5 0.00078557 -3158.9394849052 6.77E-04</font></div><div><font face="Courier New"> 145 Broy./Diag. 0.20E+00 41.4 0.00040215 -3158.9390501939 4.35E-04</font></div><div><font face="Courier New"> 146 Broy./Diag. 0.20E+00 44.3 0.00050394 -3158.9388948113 1.55E-04</font></div><div><font face="Courier New"> 147 Broy./Diag. 0.20E+00 40.1 0.00021931 -3158.9388883119 6.50E-06</font></div><div><font face="Courier New"> 148 Broy./Diag. 0.20E+00 37.5 0.00008719 -3158.9387984249 8.99E-05</font></div><div><font face="Courier New"> 149 Broy./Diag. 0.20E+00 39.7 0.00027253 -3158.9386912028 1.07E-04</font></div><div><font face="Courier New"> 150 Broy./Diag. 0.20E+00 49.0 0.00024084 -3158.9387118442 -2.06E-05</font></div><div><font face="Courier New"> 151 Broy./Diag. 0.20E+00 38.3 0.00056008 -3158.9386458855 6.60E-05</font></div><div><font face="Courier New"> 152 Broy./Diag. 0.20E+00 39.0 0.00023938 -3158.9386947094 -4.88E-05</font></div><div><font face="Courier New"> 153 Broy./Diag. 0.20E+00 34.3 0.00032498 -3158.9386747222 2.00E-05</font></div><div><font face="Courier New"> 154 Broy./Diag. 0.20E+00 42.4 0.00012525 -3158.9385975305 7.72E-05</font></div><div><font face="Courier New"> 155 Broy./Diag. 0.20E+00 33.1 0.00018100 -3158.9385321803 6.54E-05</font></div><div><font face="Courier New"> 156 Broy./Diag. 0.20E+00 39.9 0.00040027 -3158.9384314946 1.01E-04</font></div><div><font face="Courier New"> 157 Broy./Diag. 0.20E+00 43.0 0.00092647 -3158.9384077964 2.37E-05</font></div></div><div><font face="Courier New"><br></font></div><div>The SCF did not converge in 157 steps and then I killed the job. </div><div>I also tried to increase the CUTOFF to 800 Ry, but it did not work.</div><div>Switching the SCF method to OT method also did not help.</div><div><br></div><div>Is there anything trick that improves the convergence?</div><div>Thank you very much in advance.</div><div><br>Best Regards,<br>Geng</div> <p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> -- <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 rel="nofollow">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a 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