<div dir="ltr"><div>Hi,</div><div> </div><div>As others have mentioned, change your CHARGE to 0. Additionally, you'll want to use KPOINTS,</div><div> </div><div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint">&FORCE_EVAL METHOD QUICKSTEP STRESS_TENSOR ANALYTICAL &DFT UKS T CHARGE 0 MULTIPLICITY 1 BASIS_SET_FILE_NAME data/BASIS_MOLOPT POTENTIAL_FILE_NAME data/POTENTIAL &MGRID CUTOFF 800 NGRIDS 5 RELATIVE_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 METHOD GPW EXTRAPOLATION USE_GUESS &END QS &SCF EPS_SCF 1e-06 MAX_SCF 200 SCF_GUESS RESTART ADDED_MOS 400 &SMEAR T METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 3.0000000000000000E+02 &END SMEAR &MIXING T METHOD BROYDEN_MIXING ALPHA 4.0000000000000002E-01 BETA 1.5000000000000000E+00 PULAY_ALPHA 5.0000000000000003E-02 PULAY_BETA 1.0000000000000000E+00 NMIXING 5 NBUFFER 8 &END MIXING &END SCF &XC FUNCTIONAL_ROUTINE NEW DENSITY_CUTOFF 1.0e-12 GRADIENT_CUTOFF 1.0e-12 TAU_CUTOFF 1.0e-12 &XC_FUNCTIONAL &PBE PARAMETRIZATION Orig &END PBE &END XC_FUNCTIONAL &XC_GRID USE_FINER_GRID T &END XC_GRID &END XC &POISSON POISSON_SOLVER PERIODIC PERIODIC XYZ &END POISSON &KPOINTS SCHEME MONKHORST-PACK 8 8 8 FULL_GRID .TRUE. &END KPOINTS &END DFT &SUBSYS &CELL ABC 3.976771 3.976771 3.976771 ALPHA_BETA_GAMMA 90.000000 90.000000 90.000000 PERIODIC XYZ MULTIPLE_UNIT_CELL 1 1 1 &END CELL ... &END SUBSYS &END FORCE_EVAL </div></code></div></div><div> </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. </div><div> </div><div>-T </div> 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, 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. </div><div> </div><div>Regards,</div><div>chn</div><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><div> </div></div></div></blockquote></div>