<div dir="auto">Thank you!!</div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jun 17, 2019, 17:27 Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch">matthi...@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-US" link="blue" vlink="purple"> <div class="m_-956031235005315782WordSection1"> Hi Kazimieras You will get that warning whenever you have more than six 2p electrons for O or two for the O 2s, though I assume that you want to have a Hubbard U correction for the Ti 3d states alone or for both Ti 3d and O 2p states. Other choices might not made much sense. Mulliken is known to give orbital occupations which can be slightly larger than the limit of 2l+1 (or 4l+2 for closed shell) for some cases, e.g. more than 10 d electrons for Zn. You can ignore that warning if the occupation is only slightly larger than expected. There is a print key <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PLUS_U.html" target="_blank" rel="noreferrer"> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PLUS_U.html</a> which prints the occupations of the orbitals for which a U value greater zero has been assigned in the input. Matthias From: <a href="mailto:cp...@googlegroups.com" target="_blank" rel="noreferrer">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank" rel="noreferrer">cp...@googlegroups.com</a>> On Behalf Of kazimieras tamoliunas Sent: Montag, 17. Juni 2019 09:46 To: cp2k <<a href="mailto:cp...@googlegroups.com" target="_blank" rel="noreferrer">cp...@googlegroups.com</a>> Subject: [CP2K:11881] DFT+U with Ti and O <div> Hello, <div> i'm calculating Na(+1)Ti2(+4)(PO4)3(-3) using DFT+U method and the system is quite big ( 108 atoms, calculating 2x2x1, so 432 atoms in total) and i'm trying to fit the U parameter. Now i'm using U for both Ti and O (obviously Ti d orbitals). However, what's less obvious is what kind of orbitals should i apply the U correction to, regarding oxygen? Whenever i apply L=0 or L=1 ( p sounds reasonable to me) it prints out a following message: </div> <div> </div> <div> *** 04:19:11 WARNING in dft_plus_u:mulliken :: DFT+U energy contibution *** *** is negative possibly due to unphysical Mulliken charges. Check your *** *** input, if this warning persists or try a different method! </div> <div> </div> <div> Now when i set L=2 for O, the warning disappears and i get a great convergence. </div> <div> That i do like, however, i cannot understand how this method works. I suppose i have oxygen mostly -2, therefore it should have it's 2p fully filled. From my point of view, if i want to localise the electron i should think about 3s or 2p, but certainly not 3d orbital. Can somebody help me with that? </div> <div> Appreciate any help, comments or possible literature from the ones familiar with the problem! </div> <div> </div> <div> PS. i know that these oxidation states are not correct and you cannot precisely have them in a periodic system. However, i suppose, that DFT+U method is used for certain electron localisation, therefore, i feel that they provide some ground to rely upon. Correct me if i'm mistaken!! </div> <div> </div> <div> Regards, </div> <div> Kazimieras </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:cp...@googlegroups.com" target="_blank" rel="noreferrer">cp...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank" rel="noreferrer">cp...@googlegroups.com</a>. 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