<div dir="ltr"><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">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>Arup</div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font face="arial, sans-serif"><span style="font-size:14.6667px">***********************************</span></font></div><div dir="ltr"><span style="font-size:11pt"><font face="arial, sans-serif">Dr. Arup Sarkar</font></span></div><div><span style="font-size:11pt"><font face="times new roman, serif">Marie Curie Postdoctoral Fellow </font></span></div><div><span style="font-size:14.6667px"><font face="times new roman, serif">Trinity College Dublin</font></span></div><div><font face="times new roman, serif"><span style="font-size:14.6667px">School of Physics </span></font></div><div><span style="font-size:14.6667px"><font face="times new roman, serif">Dublin 02, Ireland</font></span></div><div><br></div></div></div></div></div></div>

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