<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hi,<div class=""><br class=""></div><div class="">I notice from the ld1.x input help file under config:<div class=""><br class=""></div><div class="">"Negative occupancies are used to flag unbound states;<div class="">they are not actually used.”</div><div class=""><br class=""></div><div class="">Though it is worth noting that PAW UFP files generated by such a configuration do have channels corresponding to those level/momenta.</div><div class=""><br class=""></div><div class="">Cheers,</div><div><br class=""></div><div>Zack</div><div><br class=""><blockquote type="cite" class=""><div class="">On Sep 5, 2020, at 12:30 AM, Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" class="">poonamkaushik40@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear Stephen Zhang,<div class=""><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; margin-top: 0px; margin-bottom: 0px;" class="">>I don't think sulfur should have any d electrons</pre><div class="">yes, you are right. I also don't know the meaning of 3d-2 in S.</div><div class="">I took these pseudopotentials from the QE website.<br class=""></div><div class="">Here is the occupations of both as mention in pseudopotentials </div><div class="">S: Valence configuration:<br class="">nl pn l occ <br class="">3S 1 0 2.00 <br class="">3P 2 1 4.00 </div><div class="">Fe:</div><div class="">nl pn l occ <br class="">4S 1 0 1.00 <br class="">4S 1 0 0.00 <br class="">4P 2 1 0.00 <br class="">4P 2 1 0.00 <br class="">3D 3 2 7.00 <br class="">3D 3 2 0.00 </div><div class=""><br class=""></div><div class="">Thanks and regards,</div><div class="">Poonam Sharma.<br clear="all" class=""><div class=""><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><br class=""></div><div dir="ltr" class=""><br class=""></div><div dir="ltr" class=""><br class=""></div><div dir="ltr" class=""><br class=""></div><div dir="ltr" class="">-------------------------------------------------------------------------------------------------<br class=""></div><div dir="ltr" class="">Poonam Sharma<div class="">Research Scholar </div><div class="">Department of Physics</div><div class="">Indian Institute of <span class="">Technology Bombay</span></div><div class=""><div class="">Mumbai - 400076<br class=""></div>India.<br class=""></div><div class=""><br class=""></div></div></div></div></div></div></div></div></div></div></div></div><br class=""></div></div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Sep 5, 2020 at 12:27 PM Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" class="">poonamkaushik40@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr" class="">Dear Stephen Zhang,<div class="">Thank you so much for your response.</div><div class="">If this is the case, then will it create a problem in the rest part of the calculations?</div><div class="">Should I need to change my pseudopotentials?</div><div class="">Here is the configuration of pseudopotentials</div><div class=""> Fe: LDA 3d7 4s1</div><div class="">S: [Ne] 3s2 3p4 3d-2</div><div class=""><br class=""></div><div class="">Thanks and regards,<br class=""></div><div class="">Poonam Sharma<br clear="all" class=""><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><br class=""></div><div dir="ltr" class=""><br class=""></div><div dir="ltr" class=""><br class=""></div><div dir="ltr" class=""><br class=""></div><div dir="ltr" class="">-------------------------------------------------------------------------------------------------<br class=""></div><div dir="ltr" class="">Poonam Sharma<div class="">Research Scholar </div><div class="">Department of Physics</div><div class="">Indian Institute of <span class="">Technology Bombay</span></div><div class=""><div class="">Mumbai - 400076<br class=""></div>India.<br class=""></div><div class=""><br class=""></div></div></div></div></div></div></div></div></div></div></div></div><br class=""></div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Sep 5, 2020 at 10:56 AM Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank" class="">poonamkaushik40@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr" class="">Dear Experts,<div class="">I have one general question. During spin polarised calculations I am getting zero local magnetic moments for all the atoms in LDA approximations, this is something that I am not expecting. I am defining some initial magnetizations also in the input file.</div><div class=""><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div class="">Is this depends on the choice of pseudopotentials or something else.</div><div class=""><br class=""></div><div class="">Thanks and regards,</div><div class="">Poonam Sharma</div><div dir="ltr" class=""><br class=""></div><div dir="ltr" class=""><br class=""></div><div dir="ltr" class=""><br class=""></div><div dir="ltr" class="">-------------------------------------------------------------------------------------------------<br class=""></div><div dir="ltr" class="">Poonam Sharma<div class="">Research Scholar </div><div class="">Department of Physics</div><div class="">Indian Institute of <span class="">Technology Bombay</span></div><div class=""><div class="">Mumbai - 400076<br class=""></div>India.<br class=""></div><div class=""><br class=""></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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