<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=us-ascii"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Dhananjay<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The warning is caused by shell occupations larger than the physically accepted value, e.g. a total of more than 10 electrons in a 3d shell. The Mulliken population analysis can give such occupations and the warning hints to check the actual occupations. The warning can be ignored if the occupations are only slightly larger than the expected maximal value, e.g. 10.3 instead of 10.0 for 3d.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <ol style="margin-top:0cm" start="1" type="1"> <li class="MsoListParagraph" style="margin-left:0cm;mso-list:l1 level1 lfo3"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">CP2K requires usually much smaller U values than plane waves codes like VASP for a similar effect on the band gap and structural parameters. I suggest to try roughly half the U value, i.e. 2 eV for Mn, first.<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l1 level1 lfo3"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">DFT+U is not yet implemented with k points in CP2K which implies that you will have to employ sufficiently large simulation cells.<o:p></o:p></span></li></ol> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Your system/setup is too small and does not converge at all and the resulting orbital occupations are useless which explains the warning. <o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">I suggest to try OT without smearing instead of Broyden diagonalization first for at least 3x3x3 unit cells.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias <o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div id="mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">From: </span></b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Gupta Dhananjay <guptadhananjay7645@gmail.com><br> <b>Date: </b>Monday, 29 January 2024 at 09:35<br> <b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:19831] DFT+U warnings<o:p></o:p></span></p> </div> <div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:12.0pt;font-family:"Courier New"">Dear cp2k developers and users,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:12.0pt;font-family:"Courier New"">I am running AIMD NPT equilibration for Na2Mn3O7. I am getting the warning: <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;font-family:"Courier New"">"</span></b><b><span style="font-size:12.0pt;font-family:"Arial",sans-serif">DFT+U energy contibution is negative ***</span></b><span style="font-size:12.0pt;font-family:"Courier New""><o:p></o:p></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;font-family:"Arial",sans-serif"> *** possibly due to unphysical Mulliken charges</span></b><span class="gmaildefault"><b><span style="font-size:12.0pt;font-family:"Courier New"">"</span></b></span><span style="font-size:12.0pt;font-family:"Courier New""><o:p></o:p></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:12.0pt;font-family:"Arial",sans-serif"><o:p> </o:p></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span class="gmaildefault"><span style="font-size:12.0pt;font-family:"Courier New"">In addition, I have the following doubts:</span></span><span style="font-size:12.0pt;font-family:"Arial",sans-serif"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span class="gmaildefault"><span style="font-size:12.0pt;font-family:"Courier New"">1. I have used U=3.9 eV for Mn as per literature (but, the package used for that was VASP), is it ok to use with cp2k code ?</span></span><span style="font-size:12.0pt;font-family:"Arial",sans-serif"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span class="gmaildefault"><span style="font-size:12.0pt;font-family:"Courier New"">2. Is it possible to use k-points instead of gamma-point while using DFT+U ?</span></span><span style="font-size:12.0pt;font-family:"Arial",sans-serif"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:12.0pt;font-family:"Arial",sans-serif"><o:p> </o:p></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:12.0pt;font-family:"Courier New"">Find the attached input and output file.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:12.0pt;font-family:"Courier New"">Please give the comments. <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:12.0pt;font-family:"Courier New"">Thank you so much !!<o:p></o:p></span></p> </div> </div> </div> </div> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span class="gmailsignatureprefix"><span style="font-size:11.0pt">-- </span></span><span style="font-size:11.0pt"><o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:"Courier New"">Regards</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:"Courier New"">Dhananjay</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:11.0pt;font-family:"Courier New"">---------------------------------------------------</span></b><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:11.0pt;font-family:"Courier New";color:black">Dhananjay</span></b><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:"Courier New";color:blue">Research Scholar </span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:"Courier New";color:blue">Department of Chemistry | CCMB-Lab</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:"Courier New";color:blue">Indian Institute of Technology Delhi</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:"Courier New";color:black">Hauz Khas, New Delhi-110016, India</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:"Courier 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