<div dir="ltr"><div>Hi,</div><div> </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*. </div><div> </div><div>-T </div> 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 Ångstrom error compared with the result found in Materials Project. Hope this could be a reasonable result.</div><div>Regards,</div><div>chn</div><div> 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> </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"><code><div>&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></blockquote></div></div></blockquote></div>