<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=utf-8"> <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">You have to specify different atomic kinds for spin up and spin down, e.g. Fe_a and Fe_b, with different (complementary) &ALPHA ad &BETA sections in the &BS section for the initial guess.<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> <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="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of oandr...@gmail.com <oandresg15@gmail.com><br> <b>Date: </b>Friday, 8 November 2024 at 15:06<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:20883] Enforcing an specific occupation of d orbitals<o:p></o:p></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">Dear Matthias ,<o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt">Many thanks! <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">If i may , I will ask a follow up , How do you distinguish between spin and spin down?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">best<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> Andres <o:p></o:p></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">El viernes, 8 de noviembre de 2024 a la(s) 2:55:59<span style="font-family:"Arial",sans-serif"> </span>p.m. UTC+1, Krack Matthias escribió:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">You can enforce an equal occupation of e.g. d(-2) d(-1) d(+1) in the first 5 SCF iterations with</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">L 2</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">&ENFORCE_OCCUPATION on</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> MAX_SCF 5</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> # d(xy), d(yz), d(xz)</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> ORBITALS -2 -1 +1</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> SMEAR</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">&END</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Note, that some DFT+U input parameters are only available with CP2K/SIRIUS (pwdft) and vice versa.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> </div> </div> <div> <div> <div> <div> <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:auto;margin-bottom:12.0pt;margin-left:72.0pt"> <b><span style="color:black">From: </span></b><span style="color:black"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of <span class="MsoHyperlink">oandr...@gmail.com</span> <<span class="MsoHyperlink">oandr...@gmail.com</span>><br> <b>Date: </b>Friday, 8 November 2024 at 14:25<br> <b>To: </b>cp2k <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br> <b>Subject: </b>Re: [CP2K:20880] Enforcing an specific occupation of d orbitals</span><o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Dear Mathias , <o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Thank for your response , <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> I was wondering if you could maybe give an example ? I am still a lil lost on how is the format to represent what I got and/or the order <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> best <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Andres Ortega-Guerrero<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> nanotech@surface <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt"> EMPA<o:p></o:p></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> El viernes, 8 de noviembre de 2024 a la(s) 11:23:17<span style="font-family:"Arial",sans-serif"> </span>a.m. UTC+1, Krack Matthias escribió:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Hi Andres</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Yes, you can specify a list of orbitals by their M values for the chosen L value. By default, the orbitals are filled one by one with the available electrons. With SMEAR the electronic density is smeared in the selected orbitals for a given number of SCF steps (MAX_SCF) or until a certain SCF convergence threshold (EPS_SCF) is reached. Different orbitals, M values, can be selected for spin up and spin down.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">HTH</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> </div> </div> <div> <div> <div> <div> <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:auto;margin-bottom:12.0pt;margin-left:108.0pt"> <b><span style="color:black">From: </span></b><span style="color:black"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of <span class="MsoHyperlink">oandr...@gmail.com</span> <<span class="MsoHyperlink">oandr...@gmail.com</span>><br> <b>Date: </b>Friday, 8 November 2024 at 10:32<br> <b>To: </b>cp2k <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br> <b>Subject: </b>[CP2K:20877] Enforcing an specific occupation of d orbitals</span><o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> Dear Forum, <o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> I am currently , trying to provide an starting electronic configuration to enforce the initial occupation of electrons in Fe. <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> I came accross with the option <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> ENFORCE_OCCUPATION for DFT+U <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> I was wondering if is possible to provide an initial occupation for the d orbitals in Fe <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> using the option <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> <o:p></o:p></p> </div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:9.0pt;margin-left:126.0pt;line-height:18.0pt"> <b><span style="font-size:11.0pt;font-family:Menlo;color:black;border:solid #6AB0DE 2.25pt;padding:5.0pt;background:#E7F2FA">ORBITALS</span></b><em><b><span style="font-size:11.0pt;font-family:"Lato",sans-serif;color:#2980B9;border:solid #6AB0DE 2.25pt;padding:5.0pt;background:#E7F2FA">: integer= 0</span></b></em><b><span style="font-size:11.0pt;font-family:"Lato",sans-serif;color:#2980B9;border:solid #6AB0DE 2.25pt;padding:5.0pt;background:#E7F2FA"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/DFT_PLUS_U/ENFORCE_OCCUPATION.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION.ORBITALS" target="_blank" title="Link to this definition"><span style="font-family:Symbol;color:#404040;font-weight:normal">Á</span></a></span></b><o:p></o:p></p> </div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <div> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:9.0pt;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC"> <b><span style="font-family:"Lato",sans-serif;color:#404040">Aliases:</span></b><span style="font-family:"Lato",sans-serif;color:#404040"> M</span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:9.0pt;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <b><span style="font-family:"Lato",sans-serif;color:#404040">Usage:</span></b><span style="font-family:"Lato",sans-serif;color:#404040"> <em><span style="font-family:"Lato",sans-serif">ORBITALS 0 +1 -1</span></em></span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-family:"Lato",sans-serif;color:#404040"> </span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-family:"Lato",sans-serif;color:#404040"> </span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-family:"Lato",sans-serif;color:#404040">For example if i would like a particular occupation like:</span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC"> <span style="font-family:"Calibri",sans-serif;color:black">spin up dz2= 1 dxz= 1, dyz= 1, dx2-y2= 1 dxy= 0, </span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-family:"Calibri",sans-serif;color:black">spin down dz2= 0 dxz= 0, dyz= 1, dx2-y2= 1 dxy= 0,</span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="color:black"> </span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-size:9.5pt;font-family:"Lato",sans-serif;color:#404040">Like the control there is quantum espresso, starting_ns_eigenvalue </span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-family:"Lato",sans-serif;color:#404040"> </span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-size:10.5pt;font-family:Roboto;color:#404040;background:white">Is there any way to impose such starting occupation?</span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="color:black"> </span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-size:10.5pt;font-family:Roboto;color:#404040;background:white">Best</span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:12.0pt;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="color:black"> </span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-size:10.5pt;font-family:Roboto;color:#404040;background:white">Andres Ortega-Guerrero</span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-size:10.5pt;font-family:Roboto;color:#404040;background:white">nanotech@surfaces </span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-size:10.5pt;font-family:Roboto;color:#404040;background:white">EMPA</span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;background:#FCFCFC;box-sizing:border-box"> <span style="font-family:"Lato",sans-serif;color:#404040"> </span><o:p></o:p></p> <p style="mso-margin-top-alt:5.0pt;margin-right:0cm;margin-bottom:0cm;margin-left:126.0pt;line-height:18.0pt;box-sizing:border-box"> <o:p></o:p></p> </div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> -- <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 <span class="MsoHyperlink">cp2k+uns...@googlegroups.com</span>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/2a6cae23-4c80-47c5-9d27-6baaba97af6bn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/2a6cae23-4c80-47c5-9d27-6baaba97af6bn%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </div> </div> </div> </blockquote> </div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> -- <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 <span class="MsoHyperlink">cp2k+uns...@googlegroups.com</span>.<o:p></o:p></p> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <p class="MsoNormal" 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