<div dir="ltr">Hi,<div><br></div><div>I am using cp2k for geometry optimization (GEO_OPT only). I have a system with almost 300 atoms(40x25x11 CELL). Even though cp2k is really fast, it seems</div><div>like here it is taking too much time as I have to wait almost 2 weeks to get it to converge with 12 cores (it does converge!) and a gamma point calculation.</div><div>I am wondering if my cut-off/convergence values are ok. I realized that the GEO_OPT parameter section was missing in the MOTION section but I assume</div><div>then that the default values were used. There is a variety of atoms in the complex (Si, C, Mo, Br etc.). Is it normal then, given the below setup, to consume </div><div>so much time? A complete input is not possible to attach but I am attaching the file showing different parameters: </div><div><br></div><div><div>&FORCE_EVAL</div><div> METHOD QS</div><div>  &DFT</div><div>  MULTIPLICITY  1</div><div>  CHARGE  0</div><div>  BASIS_SET_FILE_NAME /BASIS_MOLOPT</div><div>  POTENTIAL_FILE_NAME /GTH_POTENTIALS</div><div><b>  SURFACE_DIPOLE_CORRECTION TRUE</b></div><div><b>  SURF_DIP_DIR Z</b></div><div>  &QS</div><div>   METHOD GPW</div><div>   EXTRAPOLATION USE_GUESS</div><div>  &END QS</div><div>  &MGRID</div><div>   CUTOFF 900</div><div>   REL_CUTOFF 60</div><div>  &END MGRID</div><div>  &PRINT</div><div>   &MO OFF</div><div>   &END MO</div><div>    &PDOS DEBUG </div><div>     NLUMO 5</div><div>    &END PDOS</div><div>  &END PRINT</div><div>  &SCF</div><div>   SCF_GUESS ATOMIC</div><div>   MAX_SCF 400</div><div>   ADDED_MOS 200</div><div>   &DIAGONALIZATION T</div><div>    ALGORITHM STANDARD</div><div>   &END DIAGONALIZATION</div><div>   &MIXING T</div><div>    NBUFFER 4</div><div>    BETA 1.25</div><div>    ALPHA 0.2</div><div>    METHOD BROYDEN_MIXING</div><div>   &END MIXING</div><div>   &PRINT</div><div>    &RESTART ON</div><div>    &END RESTART</div><div>   &END PRINT</div><div>   &SMEAR ON</div><div>    METHOD FERMI_DIRAC</div><div>    ELECTRONIC_TEMPERATURE [K] 300</div><div>   &END SMEAR</div><div>  &END SCF</div><div>  &XC</div><div>   &XC_FUNCTIONAL PBE</div><div>    <b> &PBE</b></div><div><b>     PARAMETRIZATION ORIG</b></div><div><b>    &END PBE</b></div><div>   &END XC_FUNCTIONAL</div><div>   <b>&VDW_POTENTIAL                                            </b></div><div><b>    POTENTIAL_TYPE PAIR_POTENTIAL                                     </b></div><div><b>    &PAIR_POTENTIAL                                                   </b></div><div><b>      TYPE DFTD3                                          </b></div><div><b>      REFERENCE_FUNCTIONAL PBE                                     </b></div><div><b>      R_CUTOFF  10.0                                           </b></div><div><b>      PARAMETER_FILE_NAME /dftd3.dat             </b></div><div><b>      SCALING 0.0                                              </b></div><div><b>    &END PAIR_POTENTIAL                                            </b></div><div><b>   &END VDW_POTENTIAL </b></div><div>  &END XC</div><div> &END DFT</div><div> &PRINT</div><div>   &STRESS_TENSOR ON</div><div>   &END STRESS_TENSOR</div><div>   &FORCES ON</div><div>   &END FORCES</div><div> &END PRINT </div><div>&END FORCE_EVAL</div><div>&MOTION</div><div>  &CELL_OPT</div><div>   OPTIMIZER BFGS</div><div>   MAX_DR 0.005</div><div>   MAX_ITER 100</div><div>   EXTERNAL_PRESSURE 0</div><div>   MAX_FORCE 0.0004</div><div>   RMS_DR 0.002</div><div>   PRESSURE_TOLERANCE 100</div><div>   RMS_FORCE 0.001</div><div>   TYPE DIRECT_CELL_OPT</div><div>  &END CELL_OPT          </div><div> &PRINT </div><div>   &TRAJECTORY</div><div>     FORMAT PDB</div><div>   &END TRAJECTORY</div><div> &END PRINT</div><div>&END MOTION         </div><div><br></div></div><div>Thanks for any inputs.<br></div><div><br></div></div>