<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=iso-8859-1"> <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"> Hi Andres<o:p></o:p> <o:p> </o:p> 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.<o:p></o:p> <o:p> </o:p> HTH<o:p></o:p> <o:p> </o:p> Matthias<o:p></o:p> <o:p> </o: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"> From: cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of oandr...@gmail.com <oandresg15@gmail.com> Date: Friday, 8 November 2024 at 10:32 To: cp2k <cp2k@googlegroups.com> Subject: [CP2K:20877] Enforcing an specific occupation of d orbitals<o:p></o:p> </div> Dear Forum, <o:p></o:p> <div> <o:p> </o:p> </div> <div> I am currently , trying to provide an starting electronic configuration to enforce the initial occupation of electrons in Fe. <o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> I came accross with the option <o:p></o:p> </div> <div> ENFORCE_OCCUPATION for DFT+U <o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> I was wondering if is possible to provide an initial occupation for the d orbitals in Fe <o:p></o:p> </div> <div> using the option <o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> <o:p> </o:p> </div> <div> ORBITALS: integer= 0<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">Á</a><o:p></o:p> Aliases: M<o:p></o:p> Usage: ORBITALS 0 +1 -1<o:p></o:p> <o:p> </o:p> <o:p> </o:p> For example if i would like a particular occupation like:<o:p></o:p> spin up dz2= 1 dxz= 1, dyz= 1, dx2-y2= 1 dxy= 0, <o:p></o:p> spin down dz2= 0 dxz= 0, dyz= 1, dx2-y2= 1 dxy= 0,<o:p></o:p> <o:p></o:p> Like the control there is quantum espresso, starting_ns_eigenvalue <o:p></o:p> <o:p> </o:p> Is there any way to impose such starting occupation?<o:p></o:p> <o:p></o:p> Best<o:p></o:p> <o:p></o:p> Andres Ortega-Guerrero<o:p></o:p> nanotech@surfaces <o:p></o:p> EMPA<o:p></o:p> <o:p> </o:p> <o:p> </o:p> </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:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. 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"> https://groups.google.com/d/msgid/cp2k/2a6cae23-4c80-47c5-9d27-6baaba97af6bn%40googlegroups.com</a>.<o:p></o:p> </div> </div> </div> </div> </body> </html> -- 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:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB08279F75A9C0EBFA30F2D999F45D2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08279F75A9C0EBFA30F2D999F45D2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.