First, thank you so much for your precious kindness. To test the convergence I have used the coordinates from a published work to avoid stupid errors in cutting the slab, but the SCF does not converge. This is my input. <div><br></div><div><div>GLOBAL</div><div> PROJECT Pd_optimization</div><div> RUN_TYPE ENERGY</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> CHARGE 0</div><div> MULTIPLICITY 1</div><div> &MGRID</div><div> CUTOFF 550</div><div> REL_CUTOFF 100</div><div> &END MGRID</div><div> &QS</div><div> EPS_DEFAULT 1.0E-12</div><div> EXTRAPOLATION PS</div><div> EXTRAPOLATION_ORDER 3</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS RESTART</div><div> EPS_SCF 1.0E-7</div><div> MAX_SCF 30</div><div> &MIXING T</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.4</div><div> NBROYDEN 8</div><div> &END MIXING</div><div><br></div><div> ADDED_MOS 50</div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 298.15</div><div> &END SMEAR</div><div> &DIAGONALIZATION</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &END SCF</div><div> &XC</div><div> DENSITY_CUTOFF 1.0000000000000000E-10</div><div> GRADIENT_CUTOFF 1.0000000000000000E-10</div><div> TAU_CUTOFF 1.0000000000000000E-10</div><div> &XC_FUNCTIONAL NO_SHORTCUT</div><div> &PBE</div><div> PARAMETRIZATION ORIG</div><div> &END PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &POISSON</div><div> PERIODIC NONE</div><div> POISSON_SOLVER MT</div><div> &END POISSON</div><div><br></div><div><div>&END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 20.00000 20.00000 20.00000</div><div> PERIODIC NONE</div><div> &END CELL</div><div> &COORD</div><div>Pd 1.626249 2.010161 10.001443</div><div>Pd 4.411332 2.010197 10.005459</div><div>Pd 7.196949 2.010711 9.998708</div><div>Pd 3.017990 4.423289 9.998708</div><div>Pd 5.803963 4.423289 9.998708</div><div>Pd 8.590018 4.423289 9.998708</div><div>Pd 4.411018 6.836084 9.998708</div><div>Pd 7.196990 6.836084 9.998708</div><div>Pd 9.982962 6.836084 9.998708</div><div>Pd 1.625815 0.401882 12.284376</div><div>Pd 4.411353 0.401578 12.285802</div><div>Pd 7.196839 0.401954 12.283940</div><div>Pd 3.018258 2.815010 12.286734</div><div>Pd 5.804739 2.814517 12.286093</div><div>Pd 8.590261 2.814894 12.278498</div><div>Pd 4.411532 5.227131 12.283271</div><div>Pd 7.197207 5.228022 12.284522</div><div>Pd 9.982553 5.227732 12.283765</div><div>Pd 3.018182 1.206369 14.551858</div><div>Pd 5.805070 1.205956 14.552295</div><div>Pd 8.590636 1.207758 14.550111</div><div>Pd 4.412113 3.619887 14.553720</div><div>Pd 7.198441 3.619504 14.549965</div><div>Pd 9.983376 3.619649 14.550373</div><div>Pd 5.803490 6.032414 14.552295</div><div>Pd 8.590080 6.031271 14.550170</div><div>Pd 11.375990 6.031771 14.549792</div><div>Pd 1.626906 2.010559 16.803625</div><div>Pd 4.412656 2.007540 16.811134</div><div>Pd 7.198954 2.010190 16.805197</div><div>Pd 3.029332 4.426112 16.832638</div><div>Pd 5.798822 4.424910 16.826612</div><div>Pd 8.594490 4.420162 16.804556</div><div>Pd 4.412368 6.824872 16.824373</div><div>Pd 7.200413 6.834672 16.806681</div><div>Pd 9.983819 6.833558 16.810463</div><div>Pd 1.631565 0.405472 19.080360</div><div>Pd 4.414236 0.393616 19.093485</div><div>Pd 7.196756 0.402374 19.085541</div><div>Pd 3.013527 2.795133 19.089264</div><div>Pd 5.813122 2.792918 19.089380</div><div>Pd 8.594063 2.806077 19.090197</div><div>Pd 4.413304 5.208732 19.162247</div><div>Pd 7.214822 5.223382 19.078121</div><div>Pd 9.976715 5.220747 19.089876</div><div>C 5.709116 3.678372 22.556322</div><div>C 5.718406 5.156168 22.251396</div></div><div><div>H 4.450489 6.471645 21.444044</div><div>H 6.630664 3.401893 23.089096</div><div>H 4.844246 3.402378 23.175377</div><div>H 5.671651 3.089259 21.619888</div><div>H 5.755691 5.755089 23.178082</div><div>H 6.593079 5.425821 21.625097</div><div>O 4.494970 5.496191 21.538906</div><div> &END COORD</div><div>&KIND Pd</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q18 </div><div> POTENTIAL GTH-PBE-q18</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET DZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q1</div><div> &END KIND</div><div> &KIND C</div><div> BASIS_SET DZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div>&END SUBSYS</div><div>&END FORCE_EVAL</div></div><div><br></div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 11 marzo 2021 alle 13:42:59 UTC+1 Marcella Iannuzzi ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Joathan, <div><br></div><div>you system is not a Pd slab with a molecule. Please check the coordinates.</div><div>In order to simulate a metallic slab, the right PBC have to be applied. </div><div>Your system is a sort of strange Pd cluster, with, next to it, a molecule. </div><div><br></div><div>Regards,</div><div>Marcella</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, March 11, 2021 at 1:31:46 PM UTC+1 <a href data-email-masked rel="nofollow">jona...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi, <br></div><div>I am doing a single point calculation with a slab of palladium and a molecule of ethanol. I have used some suggestion of the Howtos section, but it does not converge. I have test different values of CUT_OFF and of REL_CUT off, but nothing. Do you have some suggestions?</div><div>Thank you so much,</div><div>Jonathan<br></div></blockquote></div></blockquote></div>