<div dir="auto">Okay, thanks for the clarification.</div> <div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Thu, Mar 6, 2025, 2:26 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="m_-8939176061833922319WordSection1"> Hi Kusum if the results (relaxed structures, band gap etc.) are reasonable or in agreement with other results from the literature for your system using DFT+U/Mulliken, then you can ignore that warning. The same warning can also appear with Lowdin, but it is much less probable. Best Matthias <div id="m_-8939176061833922319mail-editor-reference-message-container"> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: 'Kusum Kumari' via cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> Date: Thursday, 6 March 2025 at 09:24 To: cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> Subject: [CP2K:21255] *** WARNING in dft_plus_u.F:792 :: This is an experimental version of the *** *** forces calculation for the DFT+U method LOWDIN *** </div> Dear All, <div> I keep getting this warning while trying to optimize a cobalt complex with hubbard correction and DFT_PLUS_METHOD LOWDIN. </div> <div> The default is MULLIKEN, but it gave unphysical charges, so I switched to the LOWDIN method. But this again gives a warning: </div> <div> </div> <div> "*** WARNING in dft_plus_u.F:792 :: This is an experimental version of the *** </div> *** forces calculation for the DFT+U method LOWDIN ***" <div> </div> <div> Is it OK to ignore the warning if my optimized geometry is in good agreement with the crystal structure? The optimization is successfully completed. </div> <div> </div> <div> Any suggestion is highly appreciated. </div> <div> Thanks </div> <div> Kusum </div> Disclaimer:- This footer text is to convey that this email is sent by one of the users of IITH. So, do not mark it as SPAM. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/f353ee88-9414-4547-9026-823169a455e2n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="noreferrer"> https://groups.google.com/d/msgid/cp2k/f353ee88-9414-4547-9026-823169a455e2n%40googlegroups.com</a>. </div> </div> </div> </div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827FE27C444B179403C0A20F4CA2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank" rel="noreferrer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827FE27C444B179403C0A20F4CA2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>. </blockquote></div> Disclaimer:- This footer text is to convey that this email is sent by one of the users of IITH. So, do not mark it as SPAM. -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CACRChsP%3Df80z7_ovCQ89eMm3WDNWC8NYf_nWJm94%2B9iDSmAupg%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACRChsP%3Df80z7_ovCQ89eMm3WDNWC8NYf_nWJm94%2B9iDSmAupg%40mail.gmail.com</a>.