<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=koi8-r"> <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="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Well, 312 atoms with PBE0 is not really a small system.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">I suggest to try the following:<o:p></o:p></span></p> <ul style="margin-top:0cm" type="disc"> <li class="MsoListParagraph" style="margin-left:0cm;mso-list:l1 level1 lfo2"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Drop EPS_FILTER_MATRIX or set the default value 0.0 for it<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l1 level1 lfo2"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Reduce EPS_PGF_ORB to something much less, e.g. 1.0E-20<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l1 level1 lfo2"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Restart from a wavefunction converged with PBE<o:p></o:p></span></li></ul> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <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="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Radmir Khisamov <quantumkhisamovradmir@gmail.com><br> <b>Date: </b>Friday, 25 November 2022 at 11:38<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:18085] https://groups.google.com/g/cp2k<o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <span style="font-size:11.0pt">I'm sorry. I thought that the input files contain an error.<o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">пятница, 25 ноября 2022 г. в 17:06:15 UTC+7, Matthias Krack: <o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">The atomic coordinates are missing.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of Radmir Khisamov <<span class="MsoHyperlink">quantumkhi...@gmail.com</span>><br> <b>Date: </b>Friday, 25 November 2022 at 10:39<br> <b>To: </b>cp2k <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br> <b>Subject: </b>Re: [CP2K:18083] <a href="https://groups.google.com/g/cp2k" target="_blank"> https://groups.google.com/g/cp2k</a></span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">Hi<o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt"> <span style="font-size:11.0pt">I get such errors in various calculations. For example, in calculations with hybrid and with meta-GGA functionals. At the same time optimizations of organic molecules with light elements do not give the error. <o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">пятница, 25 ноября 2022 г. в 15:55:37 UTC+7, Matthias Krack: <o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">You have to provide a full input, preferentially as simple and small as possible, which gives that error.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">M.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:108.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of Radmir Khisamov <<span class="MsoHyperlink">quantumkhi...@gmail.com</span>><br> <b>Date: </b>Thursday, 24 November 2022 at 19:14<br> <b>To: </b>cp2k <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br> <b>Subject: </b>[CP2K:18077] <a href="https://groups.google.com/g/cp2k" target="_blank"> https://groups.google.com/g/cp2k</a></span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">Hi, everyone!<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">I am begginer at cp2k calculations. I am trying to optimize the geometries of coordination compounds with Cu, Cl, P, N, S and H atoms. During optimization, after the first SCF cycle, I get the CPASSERT error at build_overlap_matrix_low routine. Can anyone suggest what I'm doing wrong?<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <b><span style="font-size:11.0pt">Input file part:</span></b><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">&FORCE_EVAL<br> METHOD QS<br> &DFT<br> CHARGE 0<br> MULTIPLICITY 1<br> &QS<br> METHOD GPW ! default<br> EPS_DEFAULT 1.0E-12<br> &END QS<br> &MGRID<br> NGRIDS 4<br> CUTOFF 600<br> REL_CUTOFF 80<br> &END MGRID<br> &SCF<br> SCF_GUESS RESTART<br> EPS_SCF 1.0E-06<br> MAX_SCF 300<br> &OT<br> MINIMIZER DIIS<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> &END<br> &OUTER_SCF<br> EPS_SCF 1.0E-7<br> MAX_SCF 10<br> &END<br> &PRINT<br> &RESTART ON<br> &END RESTART<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL <br> &MGGA_XC_B97M_V T<br> &END<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE NON_LOCAL<br> &NON_LOCAL<br> TYPE RVV10<br> KERNEL_FILE_NAME rVV10_kernel_table.dat<br> &END NON_LOCAL <br> &END VDW_POTENTIAL<br> &END XC<br> &END DFT<br> &SUBSYS<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <b><span style="font-size:11.0pt">Error:</span></b><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt"> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ CPASSERT failed *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ qs_overlap.F:415 *<br> *******************************************************************************<br> <br> <br> ===== Routine Calling Stack ===== <br> <br> 8 build_overlap_matrix_low<br> 7 build_core_hamiltonian_matrix_forces<br> 6 qs_forces<br> 5 cp_eval_at<br> 4 cp_opt_gopt_step<br> 3 geoopt_lbfgs<br> 2 cp_geo_opt<br> 1 CP2K<o:p></o:p></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <span style="font-size:11.0pt">-- <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 <span class="MsoHyperlink">cp2k+uns...@googlegroups.com</span>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/70f8ff6f-f548-414a-944c-8520004126d0n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/70f8ff6f-f548-414a-944c-8520004126d0n%40googlegroups.com</a>.<o:p></o:p></span></p> </div> </div> </blockquote> </div> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">-- <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 <span class="MsoHyperlink">cp2k+uns...@googlegroups.com</span>.<o:p></o:p></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/7308da48-b332-44a4-a412-0ce80da89d24n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/7308da48-b332-44a4-a412-0ce80da89d24n%40googlegroups.com</a>.<o:p></o:p></span></p> </div> </div> </blockquote> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/1b0209f4-6a2d-44ff-8d48-d61e282a5982n%40googlegroups.com?utm_medium=email&utm_source=footer"> 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