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8.3255516959959746E+00 2.2670741467204358E-01 1.7938068845486075E+01 O 5.9622883633394483E+00 2.8033198238277701E+00 1.9367388906933996E+01 H 5.9376113164680966E+00 3.2613244700749737E+00 1.8471285079045209E+01 H 6.6007439706462607E+00 3.2944605386354642E+00 1.9907754342822663E+01 H 6.4258690126454887E+00 1.0781446797277521E+00 1.9043581464958976E+01 O 6.7235536051148639E+00 2.1924382868455666E-01 1.8640652225688385E+01 H 5.8932503554565063E-01 9.2102353077217920E+00 1.9030572598542474E+01 O -2.7596845699003771E+00 9.2270108756838933E+00 1.9275844122048920E+01 H -3.6091767460636355E+00 8.9454125353163612E+00 1.9649028177241501E+01 H 2.9204681941388149E+00 4.6728574197985873E-01 1.9396568408002164E+01 O -1.1086604446860575E+00 4.9715511815038544E+00 1.9185938325036066E+01 H -1.6750519410251279E+00 5.0402344041502172E+00 1.8383199825898846E+01 H -8.9007608922738291E-01 5.9121641575413610E+00 1.9383266568556273E+01 O -5.3658911185887337E-01 7.7833275961092871E+00 1.9048254217577011E+01 H -4.6545409927638826E-01 7.5221951645865639E+00 1.8108504588839743E+01 H -1.4099489713870685E+00 8.2634546669680287E+00 1.9120175087811372E+01 &END COORD # &VELOCITY #You can set initial atomic velocities in this section # &END VELOCITY &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE &END KIND &KIND Ce ELEMENT Ce BASIS_SET DZVP-MOLOPT-SR-GTH-q12 POTENTIAL GTH-PBE-q12 &END KIND &KIND H ELEMENT H BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn CHARGE 0 #Net charge MULTIPLICITY 1 #Spin multiplicity LSD &QS EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value #EXTRAPOLATION ASPC #Extrapolation for wavefunction during e.g. MD. ASPC is default, PS also be used #EXTRAPOLATION_ORDER 3 #Order for PS or ASPC extrapolation. 3 is default &END QS &POISSON PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics PSOLVER PERIODIC #The way to solve Poisson equation &END POISSON &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &MGRID CUTOFF 400 REL_CUTOFF 60 &END MGRID &SCF MAX_SCF 20 #Maximum number of steps of inner SCF EPS_SCF 1.0E-05 #Convergence threshold of density matrix of inner SCF SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess &OT PRECONDITIONER FULL_SINGLE_INVERSE #FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large system MINIMIZER DIIS #CG is worth to consider in difficult cases LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive &END OT &OUTER_SCF MAX_SCF 20 #Maximum number of steps of outer SCF EPS_SCF 1.0E-05 #Convergence threshold of outer SCF &END OUTER_SCF &PRINT &RESTART #Use "&RESTART OFF" can prevent generating wfn file BACKUP_COPIES 0 #Maximum number of backup copies of wfn file &END RESTART &END PRINT &END SCF &END DFT &END FORCE_EVAL &MOTION &MD ENSEMBLE NVT STEPS 200 TIMESTEP 1.0 #fs. Decrease it properly for high temperature simulation TEMPERATURE 298.15 #Initial and maintained temperature (K) &THERMOSTAT TYPE NOSE &END THERMOSTAT &END MD &GEO_OPT TYPE MINIMIZATION #Search for minimum OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS &BFGS TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom # RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line # RESTART_FILE_NAME to_be_specified &END BFGS #&CG # &LINE_SEARCH # TYPE 2PNT # &END LINE_SEARCH #&END CG MAX_ITER 250 #Maximum number of geometry optimization #The following thresholds of geometry convergence are the default ones MAX_DR 3E-3 #Maximum geometry change RMS_DR 1.5E-3 #RMS geometry change MAX_FORCE 4.5E-4 #Maximum force RMS_FORCE 3E-4 #RMS force &END GEO_OPT &PRINT &RESTART BACKUP_COPIES 0 #Maximum number of backing up restart file &END RESTART &END PRINT &END MOTION