Hi ...<div><br /></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 <br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, January 30, 2025 at 5:24:09 PM UTC+1 rishikant...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><p><strong>Dear CP2K Users,</strong></p><p>I am running a <strong>geometry optimization for a molecule adsorption system with vacuum along the y-axis</strong>, but I am struggling to achieve <strong>electronic SCF convergence even after 1000 iterations</strong>. I would appreciate any suggestions on improving the convergence.</p><p>Below is my input script:</p></div>&GLOBAL<br> PRINT_LEVEL MEDIUM<br> PROJECT_NAME mol_absorp_OPT<br> RUN_TYPE GEO_OPT<br> EXTENDED_FFT_LENGTHS T<br>&END GLOBAL<br><br>&FORCE_EVAL<br> METHOD QS<br> &DFT<br> UKS .FALSE. <br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME POTENTIAL <br> &MGRID<br> NGRIDS 4<br> CUTOFF 600<br> REL_CUTOFF 60<br> &END MGRID<br> &QS<br> METHOD GPW<br> EPS_DEFAULT 1.000E-12<br> &END QS<br> &POISSON<br> PERIODIC XZ<br> PSOLVER MT<br> &END POISSON<br> &SCF<br> &DIAGONALIZATION ON<br> &END DIAGONALIZATION<br> &MIXING<br> ALPHA 0.5<br> METHOD PULAY_MIXING<br> NBROYDEN 8<br> &END MIXING<br> EPS_SCF 1.0E-5<br> SCF_GUESS ATOMIC<br> MAX_SCF 5000<br> ADDED_MOS 100<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL<br> &PBE<br> &END PBE<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE PAIR_POTENTIAL <br> &PAIR_POTENTIAL<br> PARAMETER_FILE_NAME dftd3.dat<br> TYPE DFTD3<br> REFERENCE_FUNCTIONAL PBE<br> R_CUTOFF [angstrom] 16<br> &END<br> &END VDW_POTENTIAL<br> &END XC<br> &PRINT<br> &MULLIKEN OFF<br> &END<br> &HIRSHFELD OFF<br> &END<br> &END PRINT<br> &END DFT<br> &SUBSYS<br> &CELL<br> A 24.8975601196000014 0.0000000000000000 0.0000000000000000<br> B 0.0000000000000000 55.6124382018999981 0.0000000000000000<br> C 0.0000000000000000 0.0000000000000000 24.9615383147999985<br> PERIODIC XZ<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME ABC.xyz<br> COORD_FILE_FORMAT XYZ<br> &END<br> &KIND Cs<br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE-q9 <br> &END KIND<br> &KIND Pb<br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND Br <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE-q7<br> &END KIND<br> &KIND C<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND N<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br> &KIND H<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br><br>&MOTION<br> &GEO_OPT<br> OPTIMIZER BFGS<br> MAX_ITER 500<br> MAX_DR [bohr] 0.01<br> MAX_FORCE [hartree*bohr^-1] 0.01<br> RMS_DR [bohr] 0.01<br> RMS_FORCE [hartree*bohr^-1] 0.01<br> &END GEO_OPT<br><br> &CONSTRAINT<br> &FIXED_ATOMS<br> LIST 1 2 3 4 5 6 10 11 12 13 14 15 .........................<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br><br> &PRINT<br> &TRAJECTORY<br> &EACH<br> GEO_OPT 5<br> &END EACH<br> FORMAT XYZ<br> &END TRAJECTORY<br> &VELOCITIES OFF <br> &END VELOCITIES<br> &FORCES ON <br> &END FORCES<br> &RESTART<br> BACKUP_COPIES 1<br> &EACH<br> GEO_OPT 10<br> &END EACH<br> &END RESTART<br> &END PRINT<br>&END MOTION</blockquote></div>
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