Dear Matthias, Thank you so much for your time and the valuable information. It really helps. Warm regards, Johnee <div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Thu, 17 Apr 2025, 16:43 Krack Matthias, <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="m_-6128970900436797904WordSection1"> Hi Johnee The SCRF method is most likely not maintained since much more than a decade and thus it is possibly not fully functional any longer. The SCCS method adds an additional self-consistency cycle for the polarization potential during each SCF iteration step, once a specific SCF convergence threshold is reached. This introduces a computational cost for the implicit solvent. While using less stringent SCCS parameter settings can speed up calculations, it also increases the noise in the atomic forces, leading to less stable structure relaxations and MD simulations. Best Matthias <div id="m_-6128970900436797904mail-editor-reference-message-container"> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> on behalf of Johnee Britto <<a href="mailto:johneebritto@gmail.com" target="_blank" rel="noreferrer">johneebritto@gmail.com</a>> Date: Thursday, 17 April 2025 at 16:15 To: cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> Subject: [CP2K:21377] Requesting Help with - "CPASSERT failed error" </div> <div> Hello CP2K community, </div> <div> </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> </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> </div> <div> &GLOBAL PROJECT test PRINT_LEVEL MEDIUM RUN_TYPE GEO_OPT FLUSH_SHOULD_FLUSH T &END GLOBAL &MOTION &GEO_OPT TYPE MINIMIZATION MAX_DR 1.0E-03 MAX_FORCE 1.0E-04 RMS_DR 1.0E-03 RMS_FORCE 1.0E-04 MAX_ITER 1000 OPTIMIZER BFGS &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME path-to-basis/BASIS_MOLOPT POTENTIAL_FILE_NAME path-to-potential/GTH_POTENTIALS CHARGE 0 MULTIPLICITY 1 &MGRID NGRIDS 4 CUTOFF 350 REL_CUTOFF 40 &END MGRID &QS METHOD GPW EXTRAPOLATION_ORDER 3 EPS_DEFAULT 1.0E-12 &END QS </div> <div> </div> <div> &SCRF </div> <div> EPS_OUT 37.5 LMAX 3 &SPHERE RADIUS 10 &END SPHERE &END SCRF &SCF SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 50 &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 100 &END OUTER_SCF &OT ON PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER CG N_HISTORY_VEC 7 &END OT &PRINT &RESTART LOG_PRINT_KEY T &END RESTART &END PRINT &END SCF &XC &XC_GRID XC_SMOOTH_RHO NN10 XC_DERIV NN10_SMOOTH &END XC_GRID &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 REFERENCE_FUNCTIONAL PBE PARAMETER_FILE_NAME ./dftd3.dat &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &TOPOLOGY COORD_FILE_NAME <a href="http://test.xyz/" target="_blank" rel="noreferrer">test.xyz</a> COORD_FILE_FORMAT XYZ &CENTER_COORDINATES T &END CENTER_COORDINATES &END TOPOLOGY &PRINT &END PRINT &CELL A 75.00 00.0000 00.0000 B 00.0000 75.00 00.0000 C 00.0000 00.0000 75.00 ALPHA_BETA_GAMMA 90.00 90.00 90.00 PERIODIC XYZ &END CELL </div> <div> </div> <div> For the SCCS solvent model, I am able to run the calculations just by replacing the $SCRF block by </div> <div> &SCCS RELATIVE_PERMITTIVITY 37.5 &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> </div> <div> </div> <div> Best regards, </div> <div> Johnee </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" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/08d98cc2-f84f-4d69-813d-55ef61dc0616n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="noreferrer"> https://groups.google.com/d/msgid/cp2k/08d98cc2-f84f-4d69-813d-55ef61dc0616n%40googlegroups.com</a>. </div> </div> </div> </div> </div> -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. 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