<div dir="ltr">Dear Juerg,<div><br></div><div>Thanks for the reply. Notably, I had no such problem with small clusters and molecules.</div><div><br></div><div>Unfortunately, I have to pass on the idea to use GFN-xTB for now, in this case.</div><div><br></div><div>With best regards,</div><div>Mikhail</div><div><br>четверг, 4 июля 2019 г., 19:01:42 UTC+3 пользователь jgh написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi <br> <br>we also found that xTB is rather unstable for some systems/atom types. <br>We think this is mainly due the 3rd order Coulomb term and the <br>value of gamma (its proportionality factor). <br>Currently, I don't have an easy solution ready. In your case I would <br>start with some test calculations on the simple molecules, e.g. CaF2. <br>You can then try to re-parameterize the atoms (or just the metal?). <br>You can add the parameters to the input file (see examples in the regtests) <br>for easy changes. <br> <br>regards <br> <br>Juerg <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 href="javascript:" target="_blank" gdf-obfuscated-mailto="VUcd5LdBDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="VUcd5LdBDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- <br>To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="VUcd5LdBDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> <br>From: "mpol" <br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="VUcd5LdBDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> <br>Date: 07/04/2019 10:57AM <br>Subject: [CP2K:11946] Ionic crystals with GFN-xTB <br> <br>Dear CP2k developers and users, <br> <br>Have anyone encountered a problem with GFN-xTB when modeling ionic crystals? If I set <br> <br>CHECK_ATOMIC_CHARGES .TRUE. <br> <br>When performing CELL_OPT of a CaF_2 supercell, the program stops with the following warning: <br> <br>*** WARNING in xtb_matrices.F:1088 :: Atomic charges outside chemical *** <br> *** range were detected. Switch-off CHECK_ATOMIC_CHARGES keyword in the *** <br> *** &xTB section if you want to force to continue the calculation. *** <br> <br>Setting CHECK_ATOMIC_CHARGES .FALSE. makes the calculation divergent. As I get it, the charges on Ca and F become more and more unphysical in every SCF procedure, and, concomitantly, the total energy becomes lower and lower. I have attached the input and output of the divergent calculation to this message. <br> <br>Could anyone give a hint on what to do in this situation? I am interested in MD of solid-liquid interfaces with ionic crystals. GFN-xTB seems the best choice. <br> <br>With best regards, <br>Mikhail <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 href="javascript:" target="_blank" gdf-obfuscated-mailto="VUcd5LdBDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>. <br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="VUcd5LdBDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>. <br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/2e624605-fb53-4994-aa7b-b5eec0d12eba%40googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/2e624605-fb53-4994-aa7b-b5eec0d12eba%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/2e624605-fb53-4994-aa7b-b5eec0d12eba%40googlegroups.com';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/2e624605-fb53-4994-<wbr>aa7b-b5eec0d12eba%<wbr>40googlegroups.com</a>. <br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>. <br> <br> <br>[attachment "test1.inp" removed by Jürg Hutter/at/UZH] <br>[attachment "opt.cif" removed by Jürg Hutter/at/UZH] <br>[attachment "<a href="http://opt.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fopt.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFNqj3fw-ltSMTvcwP0WTQsc9BFdw';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fopt.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFNqj3fw-ltSMTvcwP0WTQsc9BFdw';return true;">opt.xyz</a>" removed by Jürg Hutter/at/UZH] <br>[attachment "test1.out" removed by Jürg Hutter/at/UZH] <br></blockquote></div></div>