Hii Geng,<div><br></div><div>I have little query regarding cell size. Why you consider cell size 13.7 Å. Because from your input lattice structure(pt134.xyz) the cell dimension is r~12.2 Å. </div><div><br></div><div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, January 4, 2022 at 2:04:56 AM UTC+5:30 GENG YUAN 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;">Dear CP2K Users,<div><br></div><div>Hope you are going great and happy new year.</div><div><br></div><div>I am running the cell optimization for a single bulk Pt (134 atoms) with fcc 111 surface. By checking my output file, I notice that the cell optimization takes 446 steps to converge (which is almost close to the maximum number of optimization steps:500). Besides, a certain degree of structure deformation is observed during optimization (please see the attached files and screenshots).</div><div><br></div><div>I am wondering if there are any other ways to let the cell optimization converge faster (in other words, converge in fewer steps) and whether the above-mentioned deformation looks reasonable?</div><div>Below is the input: (attached are input file, output file, original coordinate, trajectory, and the screenshots of the trajectory)</div><div>------------------------------------------------------------</div><div><font size="2">&GLOBAL<br> PROJECT Pt_cellopt<br> RUN_TYPE CELL_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD QS<br> STRESS_TENSOR ANALYTICAL<br> &SUBSYS<br> &CELL<br> ABC 13.7 13.7 13.7<br> SYMMETRY CUBIC<br> &CELL_REF<br> ABC 13.7*1.5 13.7*1.5 13.7*1.5<br> &END <br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME ./Pt134.xyz<br> COORDINATE xyz<br> &END<br> &KIND Pt<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q18<br> &END KIND<br> &END SUBSYS<br> &DFT<br> BASIS_SET_FILE_NAME ./BASIS_MOLOPT<br> POTENTIAL_FILE_NAME ./GTH_POTENTIALS<br> &QS<br> EPS_DEFAULT 1.0E-12<br> &END QS<br> &MGRID<br> CUTOFF 400<br> NGRIDS 5<br> REL_CUTOFF 40<br> &END MGRID<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-06<br> MAX_SCF 200<br> ADDED_MOS 100<br> &OUTER_SCF<br> MAX_SCF 50<br> EPS_SCF 1.0E-6<br> &END<br> &DIAGONALIZATION T<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING T<br> METHOD BROYDEN_MIXING<br> ALPHA 0.1<br> NBROYDEN 8<br> &END MIXING<br> &SMEAR ON<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE [K] 500<br> &END SMEAR<br> &PRINT<br> &RESTART ON<br> &END RESTART<br> &END PRINT<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL<br> &LIBXC<br> FUNCTIONAL XC_GGA_X_PBE_R<br> &END<br> &LIBXC<br> FUNCTIONAL XC_GGA_C_PBE<br> &END<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> LONG_RANGE_CORRECTION<br> PARAMETER_FILE_NAME dftd3.dat<br> TYPE DFTD3<br> REFERENCE_FUNCTIONAL revPBE<br> &END PAIR_POTENTIAL<br> &END VDW_POTENTIAL<br> &XC_GRID<br> XC_DERIV NN50_SMOOTH<br> &END XC_GRID<br> &END XC<br> &END DFT<br>&END FORCE_EVAL<br>&MOTION<br> &CELL_OPT<br> EXTERNAL_PRESSURE 0<br> TYPE DIRECT_CELL_OPT<br> KEEP_SYMMETRY TRUE<br> MAX_DR 1.0E-05<br> MAX_FORCE 1.0E-05<br> RMS_DR 1.0E-05 <br> RMS_FORCE 1.0E-05<br> MAX_ITER 500<br> OPTIMIZER BFGS<br> &END CELL_OPT<br>&END MOTION </font><br></div><div><br></div><div>Many thanks in advance,</div><div>Sincerely,</div><div>Geng</div><div><br></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/02a5a6bc-f015-455b-96ef-26a4421b0237n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/02a5a6bc-f015-455b-96ef-26a4421b0237n%40googlegroups.com</a>.<br />