<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 />Â Â PRINT_LEVEL Â MEDIUM<br />Â Â PROJECT_NAME mol_absorp_OPT<br />Â Â RUN_TYPE Â GEO_OPT<br />Â Â EXTENDED_FFT_LENGTHS T<br />&END GLOBAL<br /><br />&FORCE_EVAL<br />Â METHOD Â QS<br />Â &DFT<br />Â Â UKS .FALSE. <br />Â Â BASIS_SET_FILE_NAME BASIS_MOLOPT<br />Â Â POTENTIAL_FILE_NAME POTENTIAL <br />Â Â &MGRID<br />Â Â Â NGRIDS 4<br />Â Â Â CUTOFF 600<br />Â Â Â REL_CUTOFF 60<br />Â Â &END MGRID<br />Â Â &QS<br />Â Â Â METHOD GPW<br />Â Â Â EPS_DEFAULT 1.000E-12<br />Â Â &END QS<br />Â Â &POISSON<br />Â Â Â PERIODIC XZ<br />Â Â Â PSOLVER MT<br />Â Â &END POISSON<br />Â Â &SCF<br />Â Â Â &DIAGONALIZATION ON<br />Â Â Â &END DIAGONALIZATION<br />Â Â Â &MIXING<br />Â Â Â Â ALPHA 0.5<br />Â Â Â Â METHOD PULAY_MIXING<br />Â Â Â Â NBROYDEN 8<br />Â Â Â &END MIXING<br />Â Â Â EPS_SCF 1.0E-5<br />Â Â Â SCF_GUESS ATOMIC<br />Â Â Â MAX_SCF Â 5000<br />Â Â Â ADDED_MOS 100<br />Â Â &END SCF<br />Â Â &XC<br />Â Â Â &XC_FUNCTIONAL<br />Â Â Â Â Â &PBE<br />Â Â Â Â Â &END PBE<br />Â Â Â &END XC_FUNCTIONAL<br />Â Â Â &VDW_POTENTIAL<br />Â Â Â Â Â POTENTIAL_TYPE PAIR_POTENTIAL <br />Â Â Â Â Â &PAIR_POTENTIAL<br />Â Â Â Â Â Â PARAMETER_FILE_NAME dftd3.dat<br />Â Â Â Â Â Â TYPE DFTD3<br />Â Â Â Â Â Â REFERENCE_FUNCTIONAL PBE<br />Â Â Â Â Â Â R_CUTOFF [angstrom] 16<br />Â Â Â Â Â &END<br />Â Â Â &END VDW_POTENTIAL<br />Â Â &END XC<br />Â Â &PRINT<br />Â Â Â &MULLIKEN OFF<br />Â Â Â &END<br />Â Â Â &HIRSHFELD OFF<br />Â Â Â &END<br />Â Â &END PRINT<br />Â &END DFT<br />Â &SUBSYS<br />Â Â &CELL<br />Â Â Â A Â 24.8975601196000014 Â Â 0.0000000000000000 Â Â 0.0000000000000000<br />Â Â Â B Â 0.0000000000000000 Â Â 55.6124382018999981 Â Â 0.0000000000000000<br />Â Â Â C Â 0.0000000000000000 Â Â 0.0000000000000000 Â 24.9615383147999985<br />Â Â Â PERIODIC Â XZ<br />Â Â &END CELL<br />Â Â &TOPOLOGY<br />Â Â Â COORD_FILE_NAME ABC.xyz<br />Â Â Â COORD_FILE_FORMAT XYZ<br />Â Â &END<br />Â Â &KIND Â Cs<br />Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH <br />Â Â Â POTENTIAL GTH-PBE-q9 <br />Â Â &END KIND<br />Â Â &KIND Pb<br />Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH <br />Â Â Â POTENTIAL GTH-PBE-q4<br />Â Â &END KIND<br />Â Â &KIND Br <br />Â Â Â BASIS_SET Â DZVP-MOLOPT-SR-GTH <br />Â Â Â POTENTIAL Â GTH-PBE-q7<br />Â Â &END KIND<br />Â Â &KIND C<br />Â Â Â BASIS_SET DZVP-MOLOPT-GTH<br />Â Â Â POTENTIAL GTH-PBE-q4<br />Â Â &END KIND<br />Â Â &KIND N<br />Â Â Â BASIS_SET DZVP-MOLOPT-GTH<br />Â Â Â POTENTIAL GTH-PBE-q5<br />Â Â &END KIND<br />Â Â &KIND H<br />Â Â Â BASIS_SET DZVP-MOLOPT-GTH<br />Â Â Â POTENTIAL GTH-PBE-q1<br />Â Â &END KIND<br />Â &END SUBSYS<br />&END FORCE_EVAL<br /><br />&MOTION<br />Â &GEO_OPT<br />Â Â OPTIMIZER BFGS<br />Â Â MAX_ITER 500<br />Â Â MAX_DR [bohr] 0.01<br />Â Â MAX_FORCE [hartree*bohr^-1] 0.01<br />Â Â RMS_DR [bohr] 0.01<br />Â Â RMS_FORCE [hartree*bohr^-1] 0.01<br />Â &END GEO_OPT<br /><br />Â &CONSTRAINT<br />Â Â &FIXED_ATOMS<br />Â Â Â LIST 1 2 3 4 5 6 10 11 12 13 14 15 .........................<br />Â Â &END FIXED_ATOMS<br />Â &END CONSTRAINT<br /><br />Â &PRINT<br />Â Â &TRAJECTORY<br />Â Â Â &EACH<br />Â Â Â Â GEO_OPT 5<br />Â Â Â &END EACH<br />Â Â Â FORMAT XYZ<br />Â Â &END TRAJECTORY<br />Â Â &VELOCITIES OFFÂ Â <br />Â Â &END VELOCITIES<br />Â Â &FORCES ONÂ Â Â Â <br />Â Â &END FORCES<br />Â Â &RESTART<br />Â Â Â BACKUP_COPIES 1<br />Â Â Â &EACH<br />Â Â Â Â GEO_OPT 10<br />Â Â Â &END EACH<br />Â Â &END RESTART<br />Â &END PRINT<br />&END MOTION
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