<div dir="ltr"><div>Hi,</div><div><br></div><div>Small differences should be expected, in much the same way that bond lengths in even simple molecules will differ slightly if the geometry is optimized with 6-31G* versus 6-31+G*.<br></div><div><br></div><div>-T<br></div><br>On Thursday, August 29, 2019 at 10:37:18 AM UTC-3, Chn wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Travis,<div>Thanks for your guidance about the input files! To set KPOINTS is really helpful about the distortion problem though the crystal optimization results have about 0.0x <span style="color:rgb(51,51,51);font-family:arial">Ångstrom error compared with the result found in Materials Project. Hope this could be a reasonable result.</span></div><div><font face="arial" color="#333333">Regards,</font></div><div><font face="arial" color="#333333">chn</font></div><div><br>在 2019年8月28日星期三 UTC+8下午11:09:03,Travis写道:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi,</div><div><br></div><div>As others have mentioned, change your CHARGE to 0. Additionally, you'll want to use KPOINTS,</div><div><br></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#660">&</span><span style="color:#000">FORCE_EVAL<br> METHOD QUICKSTEP<br> STRESS_TENSOR ANALYTICAL<br> </span><span style="color:#660">&</span><span style="color:#000">DFT<br>  UKS T<br>  CHARGE </span><span style="color:#066">0</span><span style="color:#000"><br>  MULTIPLICITY </span><span style="color:#066">1</span><span style="color:#000"><br>  BASIS_SET_FILE_NAME data</span><span style="color:#660">/</span><span style="color:#000">BASIS_MOLOPT<br>  POTENTIAL_FILE_NAME data</span><span style="color:#660">/</span><span style="color:#000">POTENTIAL<br>  </span><span style="color:#660">&</span><span style="color:#000">MGRID<br>   CUTOFF </span><span style="color:#066">800</span><span style="color:#000"><br>   NGRIDS </span><span style="color:#066">5</span><span style="color:#000"><br>   RELATIVE_CUTOFF </span><span style="color:#066">50</span><span style="color:#000"><br>  </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> MGRID<br>  </span><span style="color:#660">&</span><span style="color:#000">QS<br>   EPS_DEFAULT </span><span style="color:#066">1.0E-12</span><span style="color:#000"><br>   METHOD GPW<br>   EXTRAPOLATION USE_GUESS <br>  </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> QS<br>  </span><span style="color:#660">&</span><span style="color:#000">SCF<br>   EPS_SCF </span><span style="color:#066">1e-06</span><span style="color:#000"><br>   MAX_SCF </span><span style="color:#066">200</span><span style="color:#000"><br>   SCF_GUESS RESTART<br>   ADDED_MOS  </span><span style="color:#066">400</span><span style="color:#000"><br>   </span><span style="color:#660">&</span><span style="color:#000">SMEAR  T<br>    METHOD  FERMI_DIRAC<br>    ELECTRONIC_TEMPERATURE     </span><span style="color:#066">3.0000000000000000E+02</span><span style="color:#000"><br>   </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> SMEAR<br>   </span><span style="color:#660">&</span><span style="color:#000">MIXING  T<br>    METHOD  BROYDEN_MIXING<br>    ALPHA     </span><span style="color:#066">4.0000000000000002E-01</span><span style="color:#000"><br>    BETA     </span><span style="color:#066">1.5000000000000000E+00</span><span style="color:#000"><br>    PULAY_ALPHA     </span><span style="color:#066">5.0000000000000003E-02</span><span style="color:#000"><br>    PULAY_BETA     </span><span style="color:#066">1.0000000000000000E+00</span><span style="color:#000"><br>    NMIXING  </span><span style="color:#066">5</span><span style="color:#000"><br>    NBUFFER  </span><span style="color:#066">8</span><span style="color:#000"><br>   </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> MIXING<br>  </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> SCF<br>  </span><span style="color:#660">&</span><span style="color:#000">XC<br>   FUNCTIONAL_ROUTINE NEW<br>   DENSITY_CUTOFF </span><span style="color:#066">1.0e-12</span><span style="color:#000"><br>   GRADIENT_CUTOFF </span><span style="color:#066">1.0e-12</span><span style="color:#000"><br>   TAU_CUTOFF </span><span style="color:#066">1.0e-12</span><span style="color:#000"><br>   </span><span style="color:#660">&</span><span style="color:#000">XC_FUNCTIONAL<br>    </span><span style="color:#660">&</span><span style="color:#000">PBE<br>     PARAMETRIZATION </span><span style="color:#606">Orig</span><span style="color:#000"><br>    </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> PBE<br>   </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> XC_FUNCTIONAL<br>   </span><span style="color:#660">&</span><span style="color:#000">XC_GRID<br>    USE_FINER_GRID  T<br>   </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> XC_GRID<br>  </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> XC<br>  </span><span style="color:#660">&</span><span style="color:#000">POISSON<br>   POISSON_SOLVER  PERIODIC<br>   PERIODIC  XYZ<br>  </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> POISSON<br> </span><span style="color:#660">&</span><span style="color:#000">KPOINTS<br>   SCHEME  MONKHORST</span><span style="color:#660">-</span><span style="color:#000">PACK  </span><span style="color:#066">8</span><span style="color:#000">  </span><span style="color:#066">8</span><span style="color:#000">  </span><span style="color:#066">8</span><span style="color:#000"><br>   FULL_GRID  </span><span style="color:#660">.</span><span style="color:#000">TRUE</span><span style="color:#660">.</span><span style="color:#000"><br>  </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> KPOINTS<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> DFT<br> </span><span style="color:#660">&</span><span style="color:#000">SUBSYS<br>  </span><span style="color:#660">&</span><span style="color:#000">CELL<br>   ABC     </span><span style="color:#066">3.976771</span><span style="color:#000">     </span><span style="color:#066">3.976771</span><span style="color:#000">     </span><span style="color:#066">3.976771</span><span style="color:#000"><br>   ALPHA_BETA_GAMMA   </span><span style="color:#066">90.000000</span><span style="color:#000">  </span><span style="color:#066">90.000000</span><span style="color:#000">  </span><span style="color:#066">90.000000</span><span style="color:#000"><br>   PERIODIC XYZ<br>   MULTIPLE_UNIT_CELL  </span><span style="color:#066">1</span><span style="color:#000">  </span><span style="color:#066">1</span><span style="color:#000">  </span><span style="color:#066">1</span><span style="color:#000"><br>  </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> CELL<br> </span><span style="color:#660">...</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> SUBSYS<br></span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> FORCE_EVAL<br></span></div></code></div></div><div><br></div><div>Structure was taken off Materials Project which is pre-optimized with similar settings in VASP. Usually takes <10 CELL_OPT iterations to optimize.<br></div><div><br></div><div>-T<br><br></div><br>On Wednesday, August 28, 2019 at 5:43:05 AM UTC-3, Chn wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear experts in CP2K,<br><br>I am a learner of CP2K package and I am really thankful if my naive question can be explained.<div>I tried to do geometry optimization toward Pt bulk or Pt(111) by set the keyword "RUN_TYPE" as GEO_OPT and the *.inp file was referred to the exercises "Adsorption of acetylene on an intermetallic surface" about PdGa at CP2K website. But when the calculation done after several hours, I found that the atoms in cell distorted seriously. I think it should be obvious incorrect but I have no idea about how to fix it. Many thanks in advance.<div>The imported .xyz was prepared by using materials studio and VESTA. I have tried to use larger supercell (3*3*3) or to set the keyword "MULTIPLE_UNIT_CELL" as 3 3 3 and tried to optimize other structures like TiO2 but no use..is it that the cell I used still too small?</div><div>The attachments were the input files I used.<br></div><div><br></div><div>Regards,</div><div>chn</div><p style="text-align:center;clear:both"><a style="clear:left;margin-bottom:1em;float:left;margin-right:1em"><img src="https://groups.google.com/group/cp2k/attach/3b8e602657d89/o.png?part=0.5&view=1&authuser=0" alt="o.png" width="200" height="174" border="0"></a><a style="margin-left:1em;margin-right:1em"><img src="https://groups.google.com/group/cp2k/attach/3b8e602657d89/d.png?part=0.6&view=1&authuser=0" alt="d.png" width="200" height="198" border="0"></a></p><div><br></div></div></div></blockquote></div></blockquote></div></div></blockquote></div>