<div dir="ltr">Dear all,<div><br></div><div>I am new to CP2K, so forgive me if my question is idiot question.</div><div>I want to perform the DFT calculation of Pt(111) surface with water molecules.</div><div>Before I start the main calculation, I did geometrical optimization of Pt(111) metal surface.</div><div>Although I started from the optimized structure, the structure of Pt becomes weird after the optimization calculation.</div><div>I think that the SCF does not converge during calculation.</div><div>Are there some problems in my input files? </div><div>I would appreciate if you give me any advice for my input file, please.</div><div><br></div><div>I copy my input files and attach the output files.</div><div><br></div><div>Pt.inp</div><div><br></div><div><div>&GLOBAL</div><div>  PROJECT Pt_bulk </div><div>  RUN_TYPE GEO_OPT </div><div>  PRINT_LEVEL MEDIUM</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div>  METHOD Quickstep</div><div>  &DFT</div><div>    BASIS_SET_FILE_NAME  BASIS_MOLOPT</div><div>    POTENTIAL_FILE_NAME  GTH_POTENTIALS</div><div>    &MGRID</div><div>      CUTOFF 300</div><div>      REL_CUTOFF 50</div><div>    &END MGRID</div><div>    &QS</div><div>      EPS_DEFAULT 1.0E-12</div><div>    &END QS</div><div>    &SCF</div><div>      SCF_GUESS RESTART</div><div>      MAX_SCF   30</div><div>      EPS_SCF   1.0E-6</div><div>      &OT  </div><div>          PRECONDITIONER    FULL_SINGLE_INVERSE</div><div>          MINIMIZER DIIS</div><div>      &END OT</div><div><br></div><div>      &OUTER_SCF</div><div>          MAX_SCF 10</div><div>          EPS_SCF 1.0E-6</div><div>      &END OUTER_SCF</div><div>      </div><div>    &END SCF</div><div><br></div><div>    &XC</div><div>      &XC_FUNCTIONAL PBE</div><div>      &END XC_FUNCTIONAL</div><div>    &END XC</div><div>  &END DFT</div><div>  &SUBSYS</div><div>    &KIND Pt</div><div>      ELEMENT<span class="Apple-tab-span" style="white-space:pre">      </span>Pt</div><div>      BASIS_SET DZVP-MOLOPT-SR-GTH</div><div>      POTENTIAL GTH-PBE-q18</div><div>    &END KIND</div><div>    &CELL</div><div>      SYMMETRY ORTHORHOMBIC</div><div>      A     11.16800000    0.000000000    0.000000000</div><div>      B     0.000000000    9.671800000    0.000000000</div><div>      C     0.000000000    0.000000000    9.118600000</div><div>    &END CELL</div><div>    &TOPOLOGY</div><div>        COORD_FILE_NAME     Pt.xyz</div><div>        COORD_FILE_FORMAT   XYZ</div><div>    &END TOPOLOGY</div><div>  &END SUBSYS</div><div>  &PRINT</div><div>    &TOTAL_NUMBERS  ON</div><div>    &END TOTAL_NUMBERS</div><div>  &END PRINT</div><div>&END FORCE_EVAL</div><div><br></div><div>&MOTION</div><div>    &GEO_OPT</div><div>        OPTIMIZER   LBFGS</div><div>    &END</div><div>    &CELL_OPT</div><div>        KEEP_SYMMETRY</div><div>    &END</div><div>&END MOTION</div></div><div><br></div><div>Pt.xyz</div><div><div>64 </div><div>11.1680<span class="Apple-tab-span" style="white-space:pre">  </span>9.6718<span class="Apple-tab-span" style="white-space:pre">      </span>9.1186</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>1.39600<span class="Apple-tab-span" style="white-space:pre">     </span>2.41794<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>1.61196<span class="Apple-tab-span" style="white-space:pre">     </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>1.39600<span class="Apple-tab-span" style="white-space:pre">     </span>4.02990<span class="Apple-tab-span" style="white-space:pre">     </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>1.39600<span class="Apple-tab-span" style="white-space:pre">     </span>2.41794<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>1.61196<span class="Apple-tab-span" style="white-space:pre">     </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>1.39600<span class="Apple-tab-span" style="white-space:pre">     </span>4.02990<span class="Apple-tab-span" style="white-space:pre">     </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>4.83589<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>1.39600<span class="Apple-tab-span" style="white-space:pre">     </span>-2.41794<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>-3.22392<span class="Apple-tab-span" style="white-space:pre">    </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>1.39600<span class="Apple-tab-span" style="white-space:pre">     </span>-0.80598<span class="Apple-tab-span" style="white-space:pre">    </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>4.83589<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>1.39600<span class="Apple-tab-span" style="white-space:pre">     </span>-2.41794<span class="Apple-tab-span" style="white-space:pre">    </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>-3.22392<span class="Apple-tab-span" style="white-space:pre">    </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>1.39600<span class="Apple-tab-span" style="white-space:pre">     </span>-0.80598<span class="Apple-tab-span" style="white-space:pre">    </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>2.79200<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>4.18800<span class="Apple-tab-span" style="white-space:pre">     </span>2.41794<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>2.79200<span class="Apple-tab-span" style="white-space:pre">     </span>1.61196<span class="Apple-tab-span" style="white-space:pre">     </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>4.18800<span class="Apple-tab-span" style="white-space:pre">     </span>4.02990<span class="Apple-tab-span" style="white-space:pre">     </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>2.79200<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>4.18800<span class="Apple-tab-span" style="white-space:pre">     </span>2.41794<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>2.79200<span class="Apple-tab-span" style="white-space:pre">     </span>1.61196<span class="Apple-tab-span" style="white-space:pre">     </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>4.18800<span class="Apple-tab-span" style="white-space:pre">     </span>4.02990<span class="Apple-tab-span" style="white-space:pre">     </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>2.79200<span class="Apple-tab-span" style="white-space:pre">     </span>4.83589<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>4.18800<span class="Apple-tab-span" style="white-space:pre">     </span>-2.41794<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>2.79200<span class="Apple-tab-span" style="white-space:pre">     </span>-3.22392<span class="Apple-tab-span" style="white-space:pre">    </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>4.18800<span class="Apple-tab-span" style="white-space:pre">     </span>-0.80598<span class="Apple-tab-span" style="white-space:pre">    </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>2.79200<span class="Apple-tab-span" style="white-space:pre">     </span>4.83589<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>4.18800<span class="Apple-tab-span" style="white-space:pre">     </span>-2.41794<span class="Apple-tab-span" style="white-space:pre">    </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>2.79200<span class="Apple-tab-span" style="white-space:pre">     </span>-3.22392<span class="Apple-tab-span" style="white-space:pre">    </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>4.18800<span class="Apple-tab-span" style="white-space:pre">     </span>-0.80598<span class="Apple-tab-span" style="white-space:pre">    </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>5.58400<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-4.18800<span class="Apple-tab-span" style="white-space:pre">    </span>2.41794<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>5.58400<span class="Apple-tab-span" style="white-space:pre">     </span>1.61196<span class="Apple-tab-span" style="white-space:pre">     </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-4.18800<span class="Apple-tab-span" style="white-space:pre">    </span>4.02990<span class="Apple-tab-span" style="white-space:pre">     </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>5.58400<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-4.18800<span class="Apple-tab-span" style="white-space:pre">    </span>2.41794<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>5.58400<span class="Apple-tab-span" style="white-space:pre">     </span>1.61196<span class="Apple-tab-span" style="white-space:pre">     </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>-4.18800<span class="Apple-tab-span" style="white-space:pre">    </span>4.02990<span class="Apple-tab-span" style="white-space:pre">     </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>5.58400<span class="Apple-tab-span" style="white-space:pre">     </span>4.83589<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-4.18800<span class="Apple-tab-span" style="white-space:pre">    </span>-2.41794<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>5.58400<span class="Apple-tab-span" style="white-space:pre">     </span>-3.22392<span class="Apple-tab-span" style="white-space:pre">    </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-4.18800<span class="Apple-tab-span" style="white-space:pre">    </span>-0.80598<span class="Apple-tab-span" style="white-space:pre">    </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>5.58400<span class="Apple-tab-span" style="white-space:pre">     </span>4.83589<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-4.18800<span class="Apple-tab-span" style="white-space:pre">    </span>-2.41794<span class="Apple-tab-span" style="white-space:pre">    </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>5.58400<span class="Apple-tab-span" style="white-space:pre">     </span>-3.22392<span class="Apple-tab-span" style="white-space:pre">    </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>-4.18800<span class="Apple-tab-span" style="white-space:pre">    </span>-0.80598<span class="Apple-tab-span" style="white-space:pre">    </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>-2.79200<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-1.39600<span class="Apple-tab-span" style="white-space:pre">    </span>2.41794<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-2.79200<span class="Apple-tab-span" style="white-space:pre">    </span>1.61196<span class="Apple-tab-span" style="white-space:pre">     </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-1.39600<span class="Apple-tab-span" style="white-space:pre">    </span>4.02990<span class="Apple-tab-span" style="white-space:pre">     </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-2.79200<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-1.39600<span class="Apple-tab-span" style="white-space:pre">    </span>2.41794<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-2.79200<span class="Apple-tab-span" style="white-space:pre">    </span>1.61196<span class="Apple-tab-span" style="white-space:pre">     </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>-1.39600<span class="Apple-tab-span" style="white-space:pre">    </span>4.02990<span class="Apple-tab-span" style="white-space:pre">     </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>-2.79200<span class="Apple-tab-span" style="white-space:pre">    </span>4.83589<span class="Apple-tab-span" style="white-space:pre">     </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-1.39600<span class="Apple-tab-span" style="white-space:pre">    </span>-2.41794<span class="Apple-tab-span" style="white-space:pre">    </span>0.00000</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-2.79200<span class="Apple-tab-span" style="white-space:pre">    </span>-3.22392<span class="Apple-tab-span" style="white-space:pre">    </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-1.39600<span class="Apple-tab-span" style="white-space:pre">    </span>-0.80598<span class="Apple-tab-span" style="white-space:pre">    </span>2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-2.79200<span class="Apple-tab-span" style="white-space:pre">    </span>4.83589<span class="Apple-tab-span" style="white-space:pre">     </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-1.39600<span class="Apple-tab-span" style="white-space:pre">    </span>-2.41794<span class="Apple-tab-span" style="white-space:pre">    </span>4.55932</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">    </span>-2.79200<span class="Apple-tab-span" style="white-space:pre">    </span>-3.22392<span class="Apple-tab-span" style="white-space:pre">    </span>-2.27966</div><div>Pt<span class="Apple-tab-span" style="white-space:pre">   </span>-1.39600<span class="Apple-tab-span" style="white-space:pre">    </span>-0.80598<span class="Apple-tab-span" style="white-space:pre">    </span>-2.27966</div></div><div><br></div><div><br></div><div><br></div></div>