<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
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