<div dir="ltr"><div>Dear Juerg,</div><div>Thanks for your suggestions. <br></div><div><br></div><div>I've also read some materials from the website (Sanling from UCL), but I am still confusing about some technical details.</div><div><br></div><div>1) In the second method to use optimize_basis in cp2k, I wound like to generate a basis set for GTH-PBE-q10 of Pt.</div><div>so I set up the fit_kind by this.<br></div><div>&FIT_KIND Pt<br> BASIS_SET SZV-MOLOPT-SR-GTH-q10 !contains the initial guess <br> INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS<br>&END<br>While I am not sure how can I let cp2k know I want to generate basis set for GTH-PBE-q10 rather than GTH-PBE-q18? <br></div><div>It seems that I have to create a reference basis set for GTH-PBE-q10 first, then to optimize it using optimize_basis in cp2k.</div><div><br></div><div>2) so I go to ATOM calculation in CP2K to generate a reference basis set.</div><div>The input looks like this. <br></div><div><br></div><div>&GLOBAL<br> PROJECT Pt<br> PROGRAM_NAME ATOM<br>&END GLOBAL<br>&ATOM<br> ELEMENT Pt<br> RUN_TYPE BASIS_OPTIMIZATION<br> ELECTRON_CONFIGURATION [Xe] 4f14 5d9 6s1<br> CORE [Xe]<br> MAX_ANGULAR_MOMENTUM 3<br> &METHOD<br> METHOD_TYPE KOHN-SHAM<br> &XC<br> &XC_FUNCTIONAL<br> &PBE<br> &END<br> &END XC_FUNCTIONAL<br> &END XC<br> &END METHOD<br> &OPTIMIZATION<br> EPS_SCF 1.e-8<br> &END<br> &PP_BASIS<br> NUM_GTO 6 6 6<br> S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010<br> P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010<br> D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010<br> EPS_EIGENVALUE 1.E-14<br> &END PP_BASIS<br> &POTENTIAL<br> PSEUDO_TYPE GTH<br> POTENTIAL_FILE_NAME POTENTIAL<br> POTENTIAL_NAME GTH-PBE-q10<br> &END POTENTIAL<br> &POWELL<br> ACCURACY 1.e-8<br> STEP_SIZE 1.0<br> &END<br>&END ATOM</div><div><br></div><div>In which I am not clear is the section of PP_BASIS. How many angular components should I put in this part?</div><div>a) in order to be consistent with MAX_ANGULAR_MOMENTUM, it seems that I should put 4 components up to f electrons,</div><div>b) in order to be consistent with POTENTIAL_NAME GTH-PBE-q10, it seems that I should put 3 components up to d electrons.</div><div><br></div><div><br></div><div>I will greatly appreciate that anyone can have some comments on my questions</div><div><br></div><div>Thank you very much in advance.</div><div><br></div><div>Geng<br></div><div><br></div><div> <br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div> <br></div><div><b><br></b></div><br>在 2019年4月17日星期三 UTC-7上午1:01:29，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi <br> <br>we have different options available to generate basis sets within CP2K. <br>However, all of them also require a large part of manual invention. <br>There are no black box schemes. <br> <br>Method 1: optimize the exponents of a Gaussian basis with the atomic code for a given <br> reference state (see tests/ATOM/regtest-2/Ru* for examples). <br> You have to choose the number of Gaussians per l quantum number, atomic state, ...) <br> Calculate the contraction coefficients and generate additional functions using a <br> recipe from quantum chemistry. <br> <br>Method 2: as in 1 but calculate the contractions from a atomic response calculation. (Ru_basis.inp) <br> <br>In 1 & 2 you might want to add polarization functions that are not available through atomic calculations. <br> <br>Method 2: MOLOPT basis sets. This requires extensive calculations on test molecules. you can see an example in <br> tests/QS/regtest-optbas <br> <br>best regards <br> <br>Juerg Hutter <br>------------------------------<wbr>------------------------------<wbr>-- <br>Juerg Hutter Phone : ++41 44 635 4491 <br>Institut für Chemie C FAX : ++41 44 635 6838 <br>Universität Zürich E-mail: <a rel="nofollow">h...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----<a rel="nofollow">c...@googlegroups.com</a> wrote: ----- <br>To: "cp2k" <<a rel="nofollow">c...@googlegroups.com</a>> <br>From: "Geng Sun" <br>Sent by: <a rel="nofollow">c...@googlegroups.com</a> <br>Date: 04/16/2019 05:16PM <br>Subject: [CP2K:11571] generating basis set for GTH-PBE-q10 potential <br> <br>Hello everyone, <br> <br>I am planning to use CP2K to simulate Pt with the GTH-PBE-q10 pseudopotential. <br>While I found that there is no basis set available for Pt q10 in the CP2K/data folder. <br> <br>So, what is the proper way to generate the basis set or does any literature already reports the basis set?. <br> <br>After reading the tutorial on CP2K website, there seems two sections related: CP2K/ATOM, and CP2K/OPTIMIZE_BASIS. <br>I am not sure where I should start with. <br> <br>I will greatly appreciate any comments and help on this. <br> <br>Thank you very much. <br> <br>Best Regards, <br>Geng <br> <br> -- <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 rel="nofollow">cp...@googlegroups.<wbr>com</a>. <br> To post to this group, send email to <a rel="nofollow">c...@googlegroups.com</a>. <br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow">https://groups.google.com/<wbr>group/cp2k</a>. <br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow">https://groups.google.com/d/<wbr>optout</a>. <br> <br></blockquote></div>