Dear Matthias ,<div>Many thanks! </div><div><br /></div><div>If i may , I will ask a follow up , How do you distinguish between spin and spin down?</div><div><br /></div><div>best</div><div><br /></div><div>Andres <br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El viernes, 8 de noviembre de 2024 a la(s) 2:55:59 p.m. UTC+1, Krack Matthias escribió:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><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<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">L 2<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">&ENFORCE_OCCUPATION on<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> MAX_SCF 5<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> # d(xy), d(yz), d(xz)<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> ORBITALS -2 -1 +1<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> SMEAR<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">&END<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><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.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <div> <div> <div></div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="color:black">From: </span></b><span style="color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a href data-email-masked rel="nofollow">oandr...@gmail.com</a> <<a href data-email-masked rel="nofollow">oandr...@gmail.com</a>><br> <b>Date: </b>Friday, 8 November 2024 at 14:25<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:20880] Enforcing an specific occupation of d orbitals<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">Dear Mathias , <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Thank for your response , <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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 <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">best <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Andres Ortega-Guerrero<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">nanotech@surface <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> EMPA<u></u><u></u></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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:<u></u><u></u></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="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Hi Andres</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <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><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">HTH</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></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="margin-bottom:12.0pt;margin-left:72.0pt"> <b><span style="color:black">From: </span></b><span style="color:black"><span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span> <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of <span><a href data-email-masked rel="nofollow">oandr...@gmail.com</a></span> <<span><a href data-email-masked rel="nofollow">oandr...@gmail.com</a></span>><br> <b>Date: </b>Friday, 8 November 2024 at 10:32<br> <b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>[CP2K:20877] Enforcing an specific occupation of d orbitals</span><u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:72.0pt"> Dear Forum, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> I am currently , trying to provide an starting electronic configuration to enforce the initial occupation of electrons in Fe. <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> I came accross with the option <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> ENFORCE_OCCUPATION for DFT+U <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> I was wondering if is possible to provide an initial occupation for the d orbitals in Fe <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> using the option <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="margin-bottom:9.0pt;margin-left:90.0pt;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" title="Link to this definition" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=es-419&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/DFT_PLUS_U/ENFORCE_OCCUPATION.html%23CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION.ORBITALS&source=gmail&ust=1731161102485000&usg=AOvVaw04qKsuIiuYraARRtob_q1n"><span style="font-family:Symbol;color:#404040;font-weight:normal">Á</span></a></span></b><u></u><u></u></p> </div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <div> <p style="margin-right:0cm;margin-bottom:9.0pt;margin-left:90.0pt;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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:9.0pt;margin-left:90.0pt;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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box"> <span style="font-family:"Lato",sans-serif;color:#404040"> </span><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box"> <span style="font-family:"Lato",sans-serif;color:#404040"> </span><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:12.0pt;margin-left:90.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box"> <u></u> <u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box"> <span style="font-family:"Lato",sans-serif;color:#404040"> </span><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:12.0pt;margin-left:90.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box"> <u></u> <u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:12.0pt;margin-left:90.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box"> <u></u> <u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;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><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box"> <span style="font-family:"Lato",sans-serif;color:#404040"> </span><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:90.0pt;line-height:18.0pt;box-sizing:border-box"> <u></u><u></u></p> </div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="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 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