Dear Mathias , <div><br /></div><div>Thank for your response , </div><div><br /></div><div>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 </div><div><br /></div><div>best </div><div><br /></div><div>Andres Ortega-Guerrero</div><div>nanotech@surface </div><div>EMPA<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El viernes, 8 de noviembre de 2024 a la(s) 11:23:17 a.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;">
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Hi Andres<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">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.<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">HTH<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">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<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 10:32<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:20877] Enforcing an specific occupation of d orbitals<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear Forum, <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I am currently , trying to provide an starting electronic configuration to enforce the initial occupation of electrons in Fe. <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I came accross with the option <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">ENFORCE_OCCUPATION for DFT+U <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I was wondering if is possible to provide an initial occupation for the d orbitals in Fe <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">using the option <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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</div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div><div>
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<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=1731158478822000&usg=AOvVaw0tgFgygvvbeQ9fTwomSUHT"><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 lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div><div>
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<b><span style="font-family:"Lato",sans-serif;color:#404040">Aliases:</span></b><span style="font-family:"Lato",sans-serif;color:#404040"> M<u></u><u></u></span></p>
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<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><u></u><u></u></span></p>
<p style="margin-right:0cm;margin-bottom:0cm;margin-left:54.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box">
<span style="font-family:"Lato",sans-serif;color:#404040"><u></u> <u></u></span></p>
<p style="margin-right:0cm;margin-bottom:0cm;margin-left:54.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box">
<span style="font-family:"Lato",sans-serif;color:#404040"><u></u> <u></u></span></p>
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<span style="font-family:"Lato",sans-serif;color:#404040">For example if i would like a particular occupation like:<u></u><u></u></span></p>
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<span style="font-family:"Calibri",sans-serif;color:black">spin up dz2= 1 dxz= 1, dyz= 1, dx2-y2= 1 dxy= 0,
</span><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p>
<p style="margin-right:0cm;margin-bottom:0cm;margin-left:54.0pt;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><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p>
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<span style="font-size:9.5pt;font-family:"Lato",sans-serif;color:#404040"><br>
<br>
</span><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p>
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<span style="font-size:9.5pt;font-family:"Lato",sans-serif;color:#404040">Like the control there is quantum espresso, starting_ns_eigenvalue </span><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p>
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<span style="font-family:"Lato",sans-serif;color:#404040"><u></u> <u></u></span></p>
<p style="margin-right:0cm;margin-bottom:0cm;margin-left:54.0pt;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><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p>
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<span style="font-size:10.5pt;font-family:Roboto;color:#404040;background:white"><br>
<br>
</span><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p>
<p style="margin-right:0cm;margin-bottom:0cm;margin-left:54.0pt;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><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p>
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<span style="font-size:10.5pt;font-family:Roboto;color:#404040;background:white"><br>
<br>
</span><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p>
<p style="margin-right:0cm;margin-bottom:0cm;margin-left:54.0pt;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><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p>
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<span style="font-size:10.5pt;font-family:Roboto;color:#404040;background:white">nanotech@surfaces </span><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p>
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<span style="font-size:10.5pt;font-family:Roboto;color:#404040;background:white">EMPA</span><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p>
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<span style="font-family:"Lato",sans-serif;color:#404040"><u></u> <u></u></span></p>
<p style="margin-right:0cm;margin-bottom:0cm;margin-left:54.0pt;line-height:18.0pt;box-sizing:border-box">
<u></u> <u></u></p>
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