<div dir="auto">Thank you so much for much needed help.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 10 Aug 2020, 15:24 Marcella Iannuzzi, <<a href="mailto:marci...@gmail.com">marci...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><br></div>You should better get some experience running some simple examples from the exercise page of cp2k.<div>Anyway, BASIS_MOLOPT and BASIS_MOLOPT_UCL are the file names, choose one of them as argument for BASIS_SET_FILE_NAME</div><div>Instead in section KIND, the argument for BASIS_SET has to be the name of the specific basis set. So please search in the file for the elements you need, choose a basis set and give the corresponding name. For instance in BASIS_MOLOPT you find </div><div>Se DZVP-MOLOPT-SR-GTH </div><div> ....</div><div>The basis set name is DZVP-MOLOPT-SR-GTH </div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><div><br><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, August 10, 2020 at 7:08:23 AM UTC+2 <a href="mailto:ati...@gmail.com" target="_blank" rel="noreferrer">ati...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>I have tried in different way but the error is same. As a very beginner, sometimes it becomes too difficult to understand it properly.</div><div>My input and output files are attached below.</div><div>The origin basis file location and details are here,</div><div>"/usr/share/cp2k"</div><div>ALL_BASIS_SETS BASIS_def2_QZVP_RI_ALL BASIS_pob-TZVP DFTB GTH_BASIS_SETS MM_POTENTIAL README vdW_kernel_table.dat<br>ALL_POTENTIALS BASIS_LRIGPW_AUXMOLOPT BASIS_RI_cc-TZ dftd3.dat GTH_POTENTIALS NLCC_POTENTIALS rVV10_kernel_table.dat xc_section<br>BASIS_ADMM BASIS_MOLOPT BASIS_SET ECP_POTENTIALS HF_POTENTIALS nm12_parameters.xml t_c_g.dat<br>BASIS_ADMM_MOLOPT BASIS_MOLOPT_UCL BASIS_ZIJLSTRA EMSL_BASIS_SETS HFX_BASIS POTENTIAL t_sh_p_s_c.dat<br></div><div><br></div><div><br></div><div>please check my input<br></div></div><div dir="ltr"><br>On Sunday, 9 August 2020 18:48:31 UTC+5:30, Atish Ghosh wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear admin and all group member, <br></div><div>Can anybody help me by providing the basis set and potential (preferably for PBE xc potential) for geometry optimization AuSe system? <br></div><div>my input : <br></div><div> &KIND Se<br> BASIS_SET DZVP-GTH-PADE<br> POTENTIAL GTH-PADE-q6<br> &END KIND<br> &KIND Ag<br> BASIS_SET DZVP-GTH-PADE<br> POTENTIAL GTH-PADE-q11<br> &END KIND</div><div><br></div><div>Error info:</div><div> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ The requested basis set <DZVP-GTH-PADE> for element <SE> was not *<br> * | found in the basis set files <./BASIS_SET> *<br> * O/| *<br> * /| | *<br> * / \ aobasis/basis_set_types.F:1536 *<br> *******************************************************************************<br><br>Please help me in this aspect.<br></div></div></blockquote></div></blockquote></div> <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:cp...@googlegroups.com" target="_blank" rel="noreferrer">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/42ee7fc0-1de5-41ad-b0ba-b4808f36ea08n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="noreferrer">https://groups.google.com/d/msgid/cp2k/42ee7fc0-1de5-41ad-b0ba-b4808f36ea08n%40googlegroups.com</a>.<br> </blockquote></div>