<div dir="ltr"><b>Hi CP2K users,</b><div><b><br></b></div><div><b><span style="font-family: arial, sans-serif; font-size: small;">I have been trying to do geo_opt calculation for NiO surface, but </span><font face="arial, sans-serif" size="2">SCF has not converge. I use follow input :</font></b><br></div><div><font face="arial, sans-serif" size="2"><b><br></b></font></div><div><font face="arial, sans-serif" size="2"><div>&GLOBAL</div><div> PROJECT Ni </div><div> RUN_TYPE GEO_OPT </div><div> PRINT_LEVEL MEDIUM</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD QS</div><div><br></div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME POTENTIAL </div><div> SURFACE_DIPOLE_CORRECTION T</div><div> UKS T</div><div> CHARGE 0 </div><div> PLUS_U_METHOD Mulliken</div><div> MULTIPLICITY 1</div><div><br></div><div> &MGRID</div><div> NGRIDS 4</div><div> CUTOFF 700</div><div> REL_CUTOFF 60</div><div> &END MGRID</div><div><br></div><div> &POISSON</div><div> PERIODIC XYZ</div><div> &END POISSON</div><div><br></div><div> <font color="#ff00ff"> &SCF</font></div><div><font color="#ff00ff"> SCF_GUESS ATOMIC </font></div><div><font color="#ff00ff"> EPS_SCF 1.0E-5</font></div><div><font color="#ff00ff"> MAX_SCF 200</font></div><div><font color="#ff00ff"><br></font></div><div><font color="#ff00ff"> ADDED_MOS 300</font></div><div><font color="#ff00ff"> CHOLESKY INVERSE</font></div><div><font color="#ff00ff"> &SMEAR ON</font></div><div><font color="#ff00ff"> METHOD FERMI_DIRAC</font></div><div><font color="#ff00ff"> ELECTRONIC_TEMPERATURE [K] 300</font></div><div><font color="#ff00ff"> &END SMEAR</font></div><div><font color="#ff00ff"> &DIAGONALIZATION</font></div><div><font color="#ff00ff"> ALGORITHM STANDARD</font></div><div><font color="#ff00ff"> EPS_ADAPT 0.01</font></div><div><font color="#ff00ff"> &END DIAGONALIZATION</font></div><div><font color="#ff00ff"> &MIXING</font></div><div><font color="#ff00ff"> METHOD BROYDEN_MIXING</font></div><div><font color="#ff00ff"> ALPHA 0.05</font></div><div><font color="#ff00ff"> NBROYDEN 8</font></div><div><font color="#ff00ff"> &END MIXING</font></div><div><font color="#ff00ff"> &OUTER_SCF</font></div><div><font color="#ff00ff"> EPS_SCF 1.0E-4</font></div><div><font color="#ff00ff"> MAX_SCF 1</font></div><div><font color="#ff00ff"> &END OUTER_SCF</font></div><div><font color="#ff00ff"> &END SCF</font></div><div><br></div><div> &XC</div><div> &XC_FUNCTIONAL </div><div> &PBE</div><div> PARAMETRIZATION ORIG </div><div> &END PBE</div><div> &END XC_FUNCTIONAL</div><div> &VDW_POTENTIAL</div><div> POTENTIAL_TYPE PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD3</div><div> PARAMETER_FILE_NAME ./dftd3.dat</div><div> REFERENCE_FUNCTIONAL PBE</div><div> CALCULATE_C9_TERM T</div><div> &END PAIR_POTENTIAL</div><div> &END VDW_POTENTIAL</div><div> &END XC</div><div><br></div><div> &PRINT</div><div> &PDOS</div><div> NLUMO -1</div><div> &LDOS</div><div> LIST 1..200</div><div> &END LDOS </div><div> &END</div><div> &MO </div><div> EIGENVALUES TRUE</div><div> EIGENVECTORS TRUE</div><div> FILENAME MO</div><div> &EACH</div><div> QS_SCF 0</div><div> &END EACH</div><div> &END MO</div><div> &PLUS_U on</div><div> &EACH</div><div> QS_SCF 1</div><div> &END EACH</div><div> &END PLUS_U</div><div> &END PRINT</div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> ABC 14.7375 14.7375 36.2526</div><div> ALPHA_BETA_GAMMA 90.0000 90.0000 90.0000</div><div> PERIODIC XYZ</div><div> &END CELL</div><div><br></div><div> &KIND Ni1</div><div> ELEMENT Ni </div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE</div><div> &DFT_PLUS_U</div><div> U_MINUS_J [eV] 1.0</div><div> L 2</div><div> &END DFT_PLUS_U</div><div> &BS</div><div> &ALPHA</div><div> NEL 2 -2</div><div> L 2 0</div><div> N 3 4</div><div> &END ALPHA</div><div> &BETA</div><div> NEL -2 -2</div><div> L 2 0</div><div> N 3 4</div><div> &END BETA</div><div> &END BS</div><div> &END KIND </div><div> </div><div> &KIND Ni2 </div><div> ELEMENT Ni </div><div> BASIS_SET DZVP-MOLOPT-SR-GTH </div><div> POTENTIAL GTH-PBE </div><div> &DFT_PLUS_U </div><div> U_MINUS_J [eV] 1.0 </div><div> L 2 </div><div> &END DFT_PLUS_U </div><div> &BS </div><div> &ALPHA </div><div> NEL -2 -2 </div><div> L 2 0 </div><div> N 3 4 </div><div> &END ALPHA </div><div> &BETA </div><div> NEL 2 -2 </div><div> L 2 0 </div><div> N 3 4 </div><div> &END BETA </div><div> &END BS </div><div> &END KIND </div><div> </div><div> &KIND O </div><div> ELEMENT O </div><div> BASIS_SET DZVP-MOLOPT-SR-GTH </div><div> POTENTIAL GTH-PBE </div><div> &BS </div><div> &ALPHA </div><div> N 2 </div><div> L 1 </div><div> NEL +2 </div><div> &END ALPHA </div><div> &BETA </div><div> N 2 </div><div> L 1 </div><div> NEL +2 </div><div> &END BETA </div><div> &END BS </div><div> &END KIND </div><div> </div><div> &TOPOLOGY </div><div> COORD_FILE_FORMAT XYZ </div><div> COORD_FILE_NAME Ni_surface.xyz </div><div> &END TOPOLOGY </div><div> </div><div> &END SUBSYS </div><div> &END FORCE_EVAL </div><div> </div><div> &MOTION </div><div> &CONSTRAINT </div><div> &FIXED_ATOMS </div><div> COMPONENTS_TO_FIX XYZ </div><div> LIST 1..15 </div><div> LIST 31..40 </div><div> LIST 51..62 </div><div> LIST 75..87 </div><div> LIST 101..115 </div><div> LIST 131..140 </div><div> LIST 151..163 </div><div> LIST 177..188 </div><div> &END FIXED_ATOMS </div><div> &END CONSTRAINT</div><div> &GEO_OPT </div><div> TYPE MINIMIZATION </div><div> MAX_ITER 500 </div><div> OPTIMIZER LBFGS </div><div> &END GEO_OPT </div><div> &END MOTION </div><div><b><br></b></div><div><b>Can you pleas help me?Thanks.</b></div><div><b><br></b></div><div><b>Best,</b></div><div><b><br></b></div><div><b>Jiajia</b></div><div><b> </b></div><div><br></div></font></div></div>