<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=us-ascii"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Johnee<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The SCRF method is most likely not maintained since much more than a decade and thus it is possibly not fully functional any longer.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">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. </span><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">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.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div id="mail-editor-reference-message-container"> <div> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Johnee Britto <johneebritto@gmail.com><br> <b>Date: </b>Thursday, 17 April 2025 at 16:15<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:21377] Requesting Help with - "CPASSERT failed error"<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Hello CP2K community,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I am trying to optimize the geometry of a perovskite containing roughly 400 atoms<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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). <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Here is the GEO_OPT input for SCRF.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">&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<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> &SCRF<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> 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"><span style="color:#1A73E8">test.xyz</span></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<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">For the SCCS solvent model, I am able to run the calculations just by replacing the $SCRF block by<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> &SCCS<br> RELATIVE_PERMITTIVITY 37.5<br> &END SCCS<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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. <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best regards,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Johnee<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br> 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"> https://groups.google.com/d/msgid/cp2k/08d98cc2-f84f-4d69-813d-55ef61dc0616n%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </div> </div> </body> </html> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB082751B42D39D9CD385E58D6F4BC2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB082751B42D39D9CD385E58D6F4BC2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />