<div dir="ltr"><div>Dear Sir,</div><div>Does it mean <a href="https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1.tar.bz2" rel="nofollow" class="gmail-Truncate"> cp2k-2023.1.tar.bz2 </a>?</div><div> </div><div>Best regards</div><div> </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 18, 2023 at 6:31 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">You need to install the TRUNK version (the current HEAD of the github repository). See <a href="http://cp2k.org" rel="noreferrer" target="_blank">cp2k.org</a> -> Download on how to do this. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Sunil kumar <<a href="mailto:sk2342290@gmail.com" target="_blank">sk2342290@gmail.com</a>> Sent: Wednesday, January 18, 2023 1:59 PM To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Subject: Re: [CP2K:18347] Issue with LnPP2 Dear Sir, I have installed the latest version v2023.1 but still facing the same problem. On Mon, Jan 16, 2023 at 3:30 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a><mailto:<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>>> wrote: Hi the latest version in the Trunk has a bug fix for this problem. There is also a test in ../tests/QS/regtest-LnPP2 on Dy (dycl3.inp). regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>>> on behalf of Sunil kumar <<a href="mailto:sk2342290@gmail.com" target="_blank">sk2342290@gmail.com</a><mailto:<a href="mailto:sk2342290@gmail.com" target="_blank">sk2342290@gmail.com</a>>> Sent: Friday, January 13, 2023 8:41 PM To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> Subject: Re: [CP2K:18323] Issue with LnPP2 Dear sir, This is not working. Kindly suggest me the best options. On Fri, Jan 13, 2023 at 9:39 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a><mailto:<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>><mailto:<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a><mailto:<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>>>> wrote: See <a href="https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer</a> regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>>> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>>>> on behalf of SUNIL KUMAR <<a href="mailto:sk2342289@gmail.com" target="_blank">sk2342289@gmail.com</a><mailto:<a href="mailto:sk2342289@gmail.com" target="_blank">sk2342289@gmail.com</a>><mailto:<a href="mailto:sk2342289@gmail.com" target="_blank">sk2342289@gmail.com</a><mailto:<a href="mailto:sk2342289@gmail.com" target="_blank">sk2342289@gmail.com</a>>>> Sent: Friday, January 13, 2023 2:17 PM To: cp2k Subject: [CP2K:18317] Issue with LnPP2 I want to test pseudopotentials and norm-conserving 4f-in-Core base sets optimized for trivalent lanthanides. Unfortunately I have the following error message in the output: WARNING: Core states irregular for atom type Dy WARNING: Redefine ELEC_CONF in the KIND section ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ Incompatible Atomic Occupations Detected * * | * * O/| * * /| | * * / \ qs_kind_types.F:3281 * ******************************************************************************* Can anyone explain this error message to me? I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but nothing changes. I guess that's the correct electron configuration I should set up with this kind of pseudopotential, but I don't know how to do it Thank you all Sunil -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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