Dear all,<div> </div><div>I'm performing a simple GEO_OPT test of CO2 molecule on a small (27 atoms) Pt(111) slab, which are freezed, by the way. But, the optimization is taking too long and, in most of the steps, the energy did NOT decreased. </div><div>What am I doing wrong and how to improve (actually normalize) the optimization time in this case? Thanks in advance.</div><div> </div><div>&GLOBAL PROJECT Ptlibxc4 RUN_TYPE GEO_OPT PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &SUBSYS &CELL A 8.313195 0.000000 0.000000 B 4.156600 7.199440 0.000000 C 0.000000 0.000000 47.000000 ALPHA_BETA_GAMMA 90.0 90.0 60.0 &END CELL &COORD </div><div>Pt 8.3131998680 1.5998760605 0.2625664229 Pt 9.6987331793 3.9996901513 0.2625664229 Pt 2.7710666227 1.5998760605 0.2625664229 Pt 5.5421332453 1.5998760605 0.2625664229 Pt 4.1565999340 3.9996901513 0.2625664229 Pt 5.5421332453 6.3995042421 0.2625664229 Pt 6.9276665566 3.9996901513 0.2625664229 Pt 8.3131998680 6.3995042421 0.2625664229 Pt 11.0842664906 6.3995042421 0.2625664229 Pt 0.0000000000 0.0000000000 2.5251328458 Pt 5.5421332453 0.0000000000 2.5251328458 Pt 6.9276665566 2.3998140908 2.5251328458 Pt 2.7710666227 4.7996281816 2.5251328458 Pt 2.7710666227 0.0000000000 2.5251328458 Pt 4.1565999340 2.3998140908 2.5251328458 Pt 1.3855333113 2.3998140908 2.5251328458 Pt 5.5421332453 4.7996281816 2.5251328458 Pt 8.3131998680 4.7996281816 2.5251328458 Pt 6.9276665566 5.5995662119 4.7876992688 Pt 6.9276665566 0.7999380303 4.7876992688 Pt 4.1565999340 5.5995662119 4.7876992688 Pt 1.3855333113 0.7999380303 4.7876992688 Pt 4.1565999340 0.7999380303 4.7876992688 Pt 5.5421332453 3.1997521211 4.7876992688 Pt 8.3131998680 3.1997521211 4.7876992688 Pt 9.6987331793 5.5995662119 4.7876992688 Pt 2.7710666227 3.1997521211 4.7876992688 C 5.5398760357 3.1918740289 6.9058747884 O 5.4880348378 1.8992270578 7.3570952227 O 4.4466764893 3.8794527937 7.3633313274 &END COORD &KIND Pt BASIS_SET DZVP-MOLOPT-SR-GTH-q18 POTENTIAL GTH-PBE-q18 &END KIND </div><div> &KIND C BASIS_SET 6-311++Gxx POTENTIAL GTH-PBE-q4 &END KIND &KIND O BASIS_SET 6-311++Gxx POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &DFT CHARGE 0 MULTIPLICITY 1 BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC XYZ PSOLVER PERIODIC &END POISSON &QS METHOD GPW EPS_DEFAULT 1.0E-12 &END QS &MGRID CUTOFF 1200 NGRIDS 4 REL_CUTOFF 100 &END MGRID &KPOINTS SCHEME MONKHORST-PACK 8 8 8 &END KPOINTS &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-06 MAX_SCF 300 </div><div> ADDED_MOS 50 &OUTER_SCF MAX_SCF 50 EPS_SCF 1.0E-6 &END OUTER_SCF &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &MIXING METHOD BROYDEN_MIXING ALPHA 0.070 BETA 0.030 NBROYDEN 8 &END MIXING &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &END SCF &XC &XC_FUNCTIONAL &LIBXC FUNCTIONAL GGA_X_PBE &END LIBXC &LIBXC FUNCTIONAL GGA_X_PBE &END LIBXC &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL LONG_RANGE_CORRECTION PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3 REFERENCE_FUNCTIONAL PBE &END PAIR_POTENTIAL &END VDW_POTENTIAL </div><div> &XC_GRID XC_DERIV NN50_SMOOTH &END XC_GRID &END XC &END DFT &END FORCE_EVAL &MOTION &GEO_OPT OPTIMIZER BFGS TYPE MINIMIZATION &END GEO_OPT &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ LIST 1..27 &END FIXED_ATOMS &END CONSTRAINT &END MOTION </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d875b9ed-28f4-452d-999b-f50868685365n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d875b9ed-28f4-452d-999b-f50868685365n%40googlegroups.com</a>.