Dear Matthias, <div><br /></div><div>Thank you! </div><div><br /></div><div>best</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) 5:18:12 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">Dear 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">Such an explicit 0 or 1 occupation pattern cannot be enforced after the first SCF iteration step. Only the distribution of the available density in the selected orbital shell can be influenced with the keywords ORBITALS (which orbitals are occupied) and NELEC (distribution between the spin channels). You can use <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PLUS_U.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=es-419&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PLUS_U.html&source=gmail&ust=1731412678511000&usg=AOvVaw3l0tLDWoy3ZhQ6-fsd2_F6"> this print key</a> for tracing the orbital occupations of the selected shell.<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">Best<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> <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 16:34<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:20888] Enforcing an specific occupation of d orbitals<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">Dear Matthias , <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 you , <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Here I have defined two types of Fe , where in Fe1 <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I would like that Fe1 spin occupation is <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <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> </div> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;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> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;background:#fcfcfc"> <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:36.0pt;background:#fcfcfc"> <span style="font-family:"Calibri",sans-serif;color:black">And for Fe2 </span><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span style="font-family:"Calibri",sans-serif;color:black">spin up dz2= 0 dxz= 0, dyz= 1, dx2-y2= 1 dxy= 0,</span><u></u><u></u></p> </div> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;background:#fcfcfc;box-sizing:border-box"> <span style="font-family:"Calibri",sans-serif;color:black"> spin down 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:36.0pt;background:#fcfcfc"> <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:36.0pt;background:#fcfcfc"> <span style="font-family:"Calibri",sans-serif;color:black">I dont understand how can i distinguish in ORBITALS between spin up and down. </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:36.0pt;background:#fcfcfc"> <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:36.0pt;background:#fcfcfc"> <span style="font-family:"Calibri",sans-serif;color:black">Here is the input </span><span style="font-family:"Lato",sans-serif;color:#404040"><u></u><u></u></span></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">&KIND "Fe1"<br> BASIS_SET "TZV2P-MOLOPT-PBE-GTH-q16"<br> POTENTIAL "GTH-PBE-q16"<br> &DFT_PLUS_U<br> L 2<br> U [eV] 6.0<br> &ENFORCE_OCCUPATION on<br> MAX_SCF 5<br> #For spin Up dz2= 1 dxz= 1, dyz= 1, dx2-y2= 1 dxy= 0,<br> NELEC 4 2<br> ORBITALS -1 0 +1 +2<br> SMEAR<br> &END<br> &END DFT_PLUS_U<br> &BS T<br> &ALPHA<br> NEL -2 2<br> L 0 2<br> N 4 3<br> &END ALPHA<br> &BETA<br> NEL -2 -2<br> L 0 2<br> N 4 3<br> &END BETA<br> &END BS<br> &END KIND<br> <br> &KIND "Fe2"<br> BASIS_SET "TZV2P-MOLOPT-PBE-GTH-q16"<br> POTENTIAL "GTH-PBE-q16"<br> &DFT_PLUS_U<br> L 2<br> U [eV] 6.0<br> &ENFORCE_OCCUPATION on<br> NELEC 2 4<br> MAX_SCF 5<br> # d(xy), d(yz), d(xz)<br> ORBITALS -1 0 +1 +2<br> SMEAR<br> &END<br> &END DFT_PLUS_U<br> &BS T<br> &ALPHA<br> NEL -2 -2<br> L 0 2<br> N 4 3<br> &END ALPHA<br> &BETA<br> NEL -2 2<br> L 0 2<br> N 4 3<br> &END BETA<br> &END BS<br> &END KIND<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-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> Andres Ortega-Guerrero<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) 3:11:01<span style="font-family:"Arial",sans-serif"> </span>p.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">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.</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 15:06<br> <b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>Re: [CP2K:20883] Enforcing an specific occupation of d orbitals</span><u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:72.0pt"> Dear Matthias ,<u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Many thanks! <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"> If i may , I will ask a follow up , How do you distinguish between spin and spin down?<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"> best<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-bottom:12.0pt;margin-left:72.0pt"> Andres <u></u><u></u></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> 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:<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-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <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><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">L 2</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">&ENFORCE_OCCUPATION on</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> MAX_SCF 5</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> # d(xy), d(yz), d(xz)</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> ORBITALS -2 -1 +1</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> SMEAR</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">&END</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <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><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <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:108.0pt"> <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 14:25<br> <b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>Re: [CP2K:20880] Enforcing an specific occupation of d orbitals</span><u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:108.0pt"> Dear Mathias , <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> Thank for your response , <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> 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:108.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> best <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> Andres Ortega-Guerrero<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> nanotech@surface <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:108.0pt"> EMPA<u></u><u></u></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> 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-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt">Hi Andres</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:108.0pt"> <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:108.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt">HTH</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:108.0pt"> <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:144.0pt"> <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:144.0pt"> Dear Forum, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:144.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:144.0pt"> 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:144.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:144.0pt"> I came accross with the option <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:144.0pt"> ENFORCE_OCCUPATION for DFT+U <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:144.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:144.0pt"> 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:144.0pt"> using the option <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:144.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:144.0pt"> <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:162.0pt;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=1731412678512000&usg=AOvVaw01J_tYE03-i9myKFhlcFDb"><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:162.0pt;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:162.0pt;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:162.0pt;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:162.0pt;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:162.0pt;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:162.0pt;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:162.0pt;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:162.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box"> <span style="color:black"> </span><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:162.0pt;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:162.0pt;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:162.0pt;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:162.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box"> <span style="color:black"> </span><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:162.0pt;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:162.0pt;line-height:18.0pt;background:#fcfcfc;box-sizing:border-box"> <span style="color:black"> </span><u></u><u></u></p> <p style="margin-right:0cm;margin-bottom:0cm;margin-left:162.0pt;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:162.0pt;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:162.0pt;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:162.0pt;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:162.0pt;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:144.0pt"> -- <br> You received this message because you are 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