Thanks for the response. <div> </div><div>It was not able to converge even within 4000 steps. So, I tried many things, loosening the convergence criteria, changing cut-off and relative cut offs, etc. I haven't tried with the smearing, but have tried reducing the mixing alpha parameter. <div><div>Finally, I used CG Minimiser as follows and it's converging. Is this approach correct?</div><div> </div><div>&GLOBAL</div><div> PRINT_LEVEL MEDIUM PROJECT_NAME CsPb_Br3_TmPyPB_OPT RUN_TYPE GEO_OPT EXTENDED_FFT_LENGTHS T &END GLOBAL &FORCE_EVAL METHOD QS &DFT UKS .FALSE. BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 4 CUTOFF 500 REL_CUTOFF 50 &END MGRID &QS METHOD GPW EPS_DEFAULT 1.000E-12 &END QS &POISSON PERIODIC XZ PSOLVER MT &END POISSON &SCF EPS_SCF 1.0E-6 SCF_GUESS RESTART MAX_SCF 5000 &OT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF MAX_SCF 500 EPS_SCF 1.0E-5 &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL &PBE &END PBE &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3 REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16 &END &END VDW_POTENTIAL &END XC &PRINT &MULLIKEN OFF &END &HIRSHFELD OFF &END &END PRINT &END DFT &SUBSYS &CELL A 24.8975601196000014 0.0000000000000000 0.0000000000000000 B 0.0000000000000000 55.6124382018999981 0.0000000000000000 C 0.0000000000000000 0.0000000000000000 24.9615383147999985 PERIODIC XZ &END CELL &TOPOLOGY COORD_FILE_NAME CsBr-TmPyPB.xyz COORD_FILE_FORMAT XYZ &END &KIND Cs BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q9 &END KIND &KIND Pb BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND Br BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q7 &END KIND &KIND C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND N BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q5 &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &END SUBSYS &END FORCE_EVAL &MOTION &GEO_OPT OPTIMIZER LBFGS MAX_ITER 1000 MAX_DR [bohr] 0.002 MAX_FORCE [hartree*bohr^-1] 3.000E-4 RMS_DR [bohr] 0.002 RMS_FORCE [hartree*bohr^-1] 3.000E-4 &END GEO_OPT &CONSTRAINT &FIXED_ATOMS LIST 1 2 3 4 5 6 ........... &END FIXED_ATOMS &END CONSTRAINT &PRINT &TRAJECTORY &EACH GEO_OPT 5 &END EACH FORMAT XYZ &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES &FORCES ON &END FORCES &RESTART BACKUP_COPIES 1 &EACH GEO_OPT 10 &END EACH &END RESTART &END PRINT &END MOTION</div><div> </div></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 31, 2025 at 8:31:44 PM UTC+8 Marcella Iannuzzi wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi ...<div> </div><div>How bad is the convergence? You might need smearing of the occupation number and a smaller alpha parameter in the density mixing. </div><div>Regards</div><div>marcella </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, January 30, 2025 at 5:24:09 PM UTC+1 <a href data-email-masked rel="nofollow">rishikant...@gmail.com</a> wrote: </div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear CP2K Users,I am running a geometry optimization for a molecule adsorption system with vacuum along the y-axis, but I am struggling to achieve electronic SCF convergence even after 1000 iterations. I would appreciate any suggestions on improving the convergence.Below is my input script:</div>&GLOBAL PRINT_LEVEL MEDIUM PROJECT_NAME mol_absorp_OPT RUN_TYPE GEO_OPT EXTENDED_FFT_LENGTHS T &END GLOBAL &FORCE_EVAL METHOD QS &DFT UKS .FALSE. BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 4 CUTOFF 600 REL_CUTOFF 60 &END MGRID &QS METHOD GPW EPS_DEFAULT 1.000E-12 &END QS &POISSON PERIODIC XZ PSOLVER MT &END POISSON &SCF &DIAGONALIZATION ON &END DIAGONALIZATION &MIXING ALPHA 0.5 METHOD PULAY_MIXING NBROYDEN 8 &END MIXING EPS_SCF 1.0E-5 SCF_GUESS ATOMIC MAX_SCF 5000 ADDED_MOS 100 &END SCF &XC &XC_FUNCTIONAL &PBE &END PBE &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3 REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16 &END &END VDW_POTENTIAL &END XC &PRINT &MULLIKEN OFF &END &HIRSHFELD OFF &END &END PRINT &END DFT &SUBSYS &CELL A 24.8975601196000014 0.0000000000000000 0.0000000000000000 B 0.0000000000000000 55.6124382018999981 0.0000000000000000 C 0.0000000000000000 0.0000000000000000 24.9615383147999985 PERIODIC XZ &END CELL &TOPOLOGY COORD_FILE_NAME ABC.xyz COORD_FILE_FORMAT XYZ &END &KIND Cs BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q9 &END KIND &KIND Pb BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND Br BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q7 &END KIND &KIND C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND N BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q5 &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &END SUBSYS &END FORCE_EVAL &MOTION &GEO_OPT OPTIMIZER BFGS MAX_ITER 500 MAX_DR [bohr] 0.01 MAX_FORCE [hartree*bohr^-1] 0.01 RMS_DR [bohr] 0.01 RMS_FORCE [hartree*bohr^-1] 0.01 &END GEO_OPT &CONSTRAINT &FIXED_ATOMS LIST 1 2 3 4 5 6 10 11 12 13 14 15 ......................... &END FIXED_ATOMS &END CONSTRAINT &PRINT &TRAJECTORY &EACH GEO_OPT 5 &END EACH FORMAT XYZ &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES &FORCES ON &END FORCES &RESTART BACKUP_COPIES 1 &EACH GEO_OPT 10 &END EACH &END RESTART &END PRINT &END MOTION</blockquote></div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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