<div>Hello CP2K community,</div><div><br /></div><div>I am trying to optimize the geometry of a perovskite containing roughly 400 atoms</div><div>using the implicit solvent model in CP2K. I found there are two implicit solvent models available in CPK: SCRF (self-consistent reaction field) and the SCCS (continuum solvation model). </div><div><br /></div><div>For the SCRF, I am not able to run the calculations due to some CPASSERT failed error (see attached screenshot), which might be due to some input problem which I have no clue about. Could anyone help me solve this problem?</div><div>Here is the GEO_OPT input for SCRF.</div><div><br /></div><div>&GLOBAL<br /> PROJECT test<br /> PRINT_LEVEL MEDIUM<br /> RUN_TYPE GEO_OPT<br /> FLUSH_SHOULD_FLUSH T<br />&END GLOBAL<br />&MOTION<br /> &GEO_OPT<br /> TYPE MINIMIZATION<br /> MAX_DR 1.0E-03<br /> MAX_FORCE 1.0E-04<br /> RMS_DR 1.0E-03<br /> RMS_FORCE 1.0E-04<br /> MAX_ITER 1000<br /> OPTIMIZER BFGS<br /> &END GEO_OPT<br />&END MOTION<br /><br />&FORCE_EVAL<br /> METHOD Quickstep<br /> &DFT<br /> BASIS_SET_FILE_NAME path-to-basis/BASIS_MOLOPT<br /> POTENTIAL_FILE_NAME path-to-potential/GTH_POTENTIALS<br /> CHARGE 0<br /> MULTIPLICITY 1<br /> &MGRID<br /> NGRIDS 4<br /> CUTOFF 350<br /> REL_CUTOFF 40<br /> &END MGRID<br /> &QS<br /> METHOD GPW<br /> EXTRAPOLATION_ORDER 3<br /> EPS_DEFAULT 1.0E-12<br /> &END QS<br /></div><div><br /></div><div> &SCRF</div><div> EPS_OUT 37.5<br /> LMAX 3<br /> &SPHERE<br /> RADIUS 10<br /> &END SPHERE<br /> &END SCRF<br /><br /> &SCF<br /> SCF_GUESS RESTART<br /> EPS_SCF 1.0E-6<br /> MAX_SCF 50<br /> &OUTER_SCF<br /> EPS_SCF 1.0E-6<br /> MAX_SCF 100<br /> &END OUTER_SCF<br /> &OT ON<br /> PRECONDITIONER FULL_SINGLE_INVERSE<br /> MINIMIZER CG<br /> N_HISTORY_VEC 7<br /> &END OT<br /> &PRINT<br /> &RESTART<br /> LOG_PRINT_KEY T<br /> &END RESTART<br /> &END PRINT<br /> &END SCF<br /><br /> &XC<br /> &XC_GRID<br /> XC_SMOOTH_RHO NN10<br /> XC_DERIV NN10_SMOOTH<br /> &END XC_GRID<br /> &XC_FUNCTIONAL PBE<br /> &END XC_FUNCTIONAL<br /> &VDW_POTENTIAL<br /> POTENTIAL_TYPE PAIR_POTENTIAL<br /> &PAIR_POTENTIAL<br /> TYPE DFTD3<br /> REFERENCE_FUNCTIONAL PBE<br /> PARAMETER_FILE_NAME ./dftd3.dat<br /> &END PAIR_POTENTIAL<br /> &END VDW_POTENTIAL<br /> &END XC<br /> &END DFT<br /> &SUBSYS<br /> &TOPOLOGY<br /> COORD_FILE_NAME <a href="http://test.xyz/" target="_blank" rel="nofollow" style="color: rgb(26, 115, 232);">test.xyz</a><br /> COORD_FILE_FORMAT XYZ<br /> &CENTER_COORDINATES T<br /> &END CENTER_COORDINATES<br /> &END TOPOLOGY<br /> &PRINT<br /> &END PRINT<br /> &CELL<br /> A 75.00 00.0000 00.0000<br /> B 00.0000 75.00 00.0000<br /> C 00.0000 00.0000 75.00<br /> ALPHA_BETA_GAMMA 90.00 90.00 90.00<br /> PERIODIC XYZ<br /> &END CELL<br /></div><div><br /></div><div>For the SCCS solvent model, I am able to run the calculations just by replacing the $SCRF block by</div><div> &SCCS<br /> RELATIVE_PERMITTIVITY 37.5<br /> &END SCCS</div><div>However, the SCF convergence is pretty slow. Can anyone suggest to me on how I can accelerate the SCF step using the SCCS model? I even tried changing the EPS_SCCS to 1.0E-04, and it is still very slow. </div><div><br /></div><div><br /></div><div>Best regards,</div><div>Johnee</div>
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