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>

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