<div dir="ltr">Hello all, I am a begginer in cp2k and I was running a calculation optimization and I had no luck with any convergence criterion. I am working in a organometallic system with nickel for olefin polymerization. I have modeled each of the steps of polymerization and irc calculations in g09 and I want to do a qm/mm simulation in the future for simulate the reaction with solvent. In g09 I ran my calculations with the functional M06L and with the basis set 6-31g(d,p) and the pseudopotential LANL2DZ for nickel. Now, in cp2k I tryed to use a similar methodology, so I ran the optimization with the same functional and with the method GPW with MOLOPT basis set DZVP-MOLOPT-SR-GTH (is the only one available for nickel!!) and testing different potentials like pbe, blyp and bp. But my problem is the convergence is not working! I have this problem in all cases: ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -492.955447567350575 -------- Informations at step = 200 ------------ Optimization Method = BFGS Total Energy = -492.9554475674 Real energy change = -6.5227326040 Predicted change in energy = -0.4669738312 Scaling factor = 0.2426849811 Step size = 0.4724315332 Trust radius = 0.4724315332 Decrease in energy = NO Used time = 2280.688 Convergence check : Max. step size = 0.4724315332 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0785009666 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 8.0724828717 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 1.2323774969 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- *** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED *** *** EXITING GEOMETRY OPTIMIZATION *** And my input file: &GLOBAL PRINT_LEVEL MEDIUM PROJECT_NAME test-pbe RUN_TYPE GEO_OPT &END GLOBAL &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME MOLOPT_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE 0 MULTIPLICITY 1 &SCF MAX_SCF 25 EPS_SCF 5.0000000000000000E-07 EPS_DIIS 1.0000000000000000E-02 SCF_GUESS ATOMIC &OT T MINIMIZER DIIS PRECONDITIONER FULL_ALL &END OT &OUTER_SCF T EPS_SCF 5.0000000000000000E-07 MAX_SCF 20 &END OUTER_SCF &END SCF &QS METHOD GPW &END QS &MGRID CUTOFF 280 &END MGRID &XC &XC_FUNCTIONAL &LIBXC T FUNCTIONAL XC_MGGA_X_M06_L XC_MGGA_C_M06_L &END LIBXC &END XC_FUNCTIONAL &END XC &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &END DFT &SUBSYS &CELL ABC 12.409 9.590 12.365 PERIODIC NONE &END CELL &COORD Ni -1.14122200 1.26740800 -0.85269100 N -1.00244900 0.59651800 0.97457100 N 0.81202600 0.52169400 -1.09930500 C -3.80923000 2.15082300 1.76855300 H -2.96549300 2.54667300 2.32728200 H -4.67188400 1.82334700 2.34216700 C -3.78050100 2.06754300 0.42607600 C -2.62646700 2.50205400 -0.36635600 H -1.95482900 3.17904000 0.18184200 H -2.93781800 2.96160000 -1.30992100 C -4.96065500 1.54620900 -0.34126900 H -4.66818300 0.75482400 -1.04390100 H -5.41498500 2.33851400 -0.94833000 H -5.73270700 1.13952700 0.31706500 C -0.27420400 1.82396400 3.01425900 H -1.13834800 1.35743600 3.49242400 H -0.50984500 2.88848900 2.89677000 H 0.59296300 1.73843500 3.67302200 C 0.01157900 1.23837600 1.65883400 C 1.23838300 1.41976400 1.08186600 H 2.01417600 1.86634100 1.69578600 C 1.66015600 0.77049500 -0.13346200 C -1.73805100 -0.41727700 1.48655500 C -2.23746500 -2.22811400 3.11791800 H -1.93539900 -2.77515800 4.00611800 C -3.67663000 -1.89377200 1.23527200 H -4.54504200 -2.18675600 0.64992400 C -2.87667300 -0.87511000 0.77272800 C 1.17559100 -0.23363900 -2.24959900 C 0.57679200 -1.50896500 -2.39223200 C 0.84412900 -2.24954100 -3.54242800 H 0.39299600 -3.23082700 -3.65961300 C 1.67538300 -1.75312300 -4.54102000 C 2.24538600 -0.49833600 -4.39433800 H 2.89294000 -0.10736200 -5.17691700 C 2.01260000 0.28862000 -3.26081900 C -1.03710800 2.07770200 -2.72948500 H -1.42855800 3.09099800 -2.70150100 H 0.00020000 1.96952300 -3.02670200 C -1.87376400 0.97530300 -2.71671200 H -1.49250300 -0.00693400 -2.99924700 H -2.95575300 1.08316000 -2.68698100 C 3.09856200 0.35394400 -0.16325600 H 3.35445400 -0.14423200 0.77628100 H 3.32206500 -0.30998900 -0.99907200 H 3.73914200 1.24016200 -0.23925000 H -3.09048400 -0.38466100 -0.17390200 H 1.87382400 -2.34353500 -5.43099300 C -0.31768600 -2.04956300 -1.29556800 H -0.91809800 -1.20205500 -0.93092500 C 2.68163700 1.65152900 -3.18621700 H 2.36540600 2.14242100 -2.25608900 C -1.29423300 -3.11779600 -1.77007300 H -1.87180100 -2.78939400 -2.64136000 H -0.78535000 -4.04989700 -2.04041700 H -1.99903600 -3.35830600 -0.96800800 C 0.49460700 -2.56745900 -0.10567200 C -3.38406300 -2.56604900 2.43697700 H 1.15591600 -3.38405600 -0.41619700 C -1.39656900 -1.18868100 2.65244600 H 1.11875600 -1.79421900 0.35495700 H -0.17441700 -2.95732300 0.66994600 H 2.74385500 3.54063400 -4.25582200 C 2.28312800 2.55308900 -4.35849700 H 2.62838700 2.13056400 -5.30833800 C -0.12550500 -1.07043400 3.22966500 N 0.94958000 -1.00006700 3.67190300 H 1.20229000 2.69414500 -4.44269600 C 4.20830400 1.52653500 -3.17655000 H 4.67602500 2.50707200 -3.04131900 H 4.57485800 0.86526400 -2.38881100 H 4.56501000 1.12503500 -4.13161900 H -4.02266400 -3.36518100 2.79641900 B 2.59502900 -0.74417300 3.81623700 F 2.69499100 0.62625800 3.87960400 F 3.08238700 -1.26416200 2.63754100 F 2.98733000 -1.40097100 4.93385100 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH-q1 POTENTIAL GTH-PBE-q1 &END KIND &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH-q3 POTENTIAL GTH-PBE-q3 &END KIND &KIND C BASIS_SET DZVP-MOLOPT-SR-GTH-q4 POTENTIAL GTH-PBE-q4 &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH-q5 POTENTIAL GTH-PBE-q5 &END KIND &KIND F BASIS_SET DZVP-MOLOPT-SR-GTH-q7 POTENTIAL GTH-PBE-q7 &END KIND &KIND Ni BASIS_SET DZVP-MOLOPT-SR-GTH-q18 POTENTIAL GTH-PBE-q18 &END KIND &END SUBSYS &END FORCE_EVAL I would greatly appreciate your help! Thank you very much, Daniela Ortega U. Laboratorio de Química Teórica Computacional (QTC) Departamento de Química Física Facultad de Química Pontificia Universidad Católica de Chile</div>