Dear CP2K Users,<div><br></div><div>I am attempting to run the cell optimization for a single bulk Cu (with 72 atoms). However, the SCF calculation can not converge: It reached the maximum number of optimization steps (500) and therefore exit the optimization. <br><br></div><div>I also tried changing the original lattice in my simulation (with associated coordinate) but it didn't work either.</div><div><br></div><div>So far, the cell optimization only converged when I use a smaller bulk Cu (with 32 atoms). But we'd like to run a larger system.</div><div><br></div><div>I've attached my input, output, the original Cu coordinate, as well as the trajectory during cell optimization here for your convenience. Any ideas are welcome! </div><div><br></div><div>Below is the input:</div><div>-----------------------------<br><div>&GLOBAL</div><div> PROJECT Cu_cellopt</div><div> RUN_TYPE CELL_OPT</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> STRESS_TENSOR ANALYTICAL</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 10.83 10.83 7.22</div><div> SYMMETRY TETRAGONAL</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_NAME ./Cu332.xyz</div><div> COORDINATE xyz</div><div> &END</div><div> &KIND Cu</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q11</div><div> &END KIND</div><div> &END SUBSYS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ./BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ./GTH_POTENTIALS</div><div> &QS</div><div> EPS_DEFAULT 1.0E-12</div><div> &END QS</div><div> &MGRID</div><div> CUTOFF 400</div><div> NGRIDS 5</div><div> REL_CUTOFF 60</div><div> &END MGRID</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-06</div><div> MAX_SCF 200</div><div> ADDED_MOS 100</div><div> &OUTER_SCF</div><div> MAX_SCF 50</div><div> EPS_SCF 1.0E-6</div><div> &END</div><div> &DIAGONALIZATION T</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &MIXING T</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.1</div><div> NBROYDEN 8</div><div> &END MIXING</div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 500</div><div> &END SMEAR</div><div> &PRINT</div><div> &RESTART ON</div><div> &END RESTART</div><div> &END PRINT</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL</div><div> &LIBXC</div><div> FUNCTIONAL XC_GGA_X_PBE_R</div><div> &END</div><div> &LIBXC</div><div> FUNCTIONAL XC_GGA_C_PBE</div><div> &END</div><div> &END XC_FUNCTIONAL</div><div> &VDW_POTENTIAL</div><div> POTENTIAL_TYPE PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> LONG_RANGE_CORRECTION</div><div> PARAMETER_FILE_NAME dftd3.dat</div><div> TYPE DFTD3</div><div> REFERENCE_FUNCTIONAL revPBE</div><div> &END PAIR_POTENTIAL</div><div> &END VDW_POTENTIAL</div><div> &XC_GRID</div><div> XC_DERIV NN50_SMOOTH</div><div> &END XC_GRID</div><div> &END XC</div><div> &END DFT</div><div>&END FORCE_EVAL</div><div>&MOTION</div><div> &CELL_OPT</div><div> EXTERNAL_PRESSURE 0</div><div> TYPE DIRECT_CELL_OPT</div><div> KEEP_SYMMETRY TRUE</div><div> MAX_DR 1.0E-05</div><div> MAX_FORCE 1.0E-05</div><div> RMS_DR 1.0E-05 </div><div> RMS_FORCE 1.0E-05</div><div> MAX_ITER 500</div><div> OPTIMIZER BFGS</div><div> &END CELL_OPT</div><div>&END MOTION </div></div><div>------------------------------------</div><div>Many thanks,</div><div>Geng.</div><div><br></div>
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