<html xmlns:v="urn:schemas-microsoft-com:vml" 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=utf-8">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"MS Gothic";
panose-1:2 11 6 9 7 2 5 8 2 4;}
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:"\@MS Gothic";
panose-1:2 11 6 9 7 2 5 8 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
p
{mso-style-priority:99;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
p.msonormal0, li.msonormal0, div.msonormal0
{mso-style-name:msonormal;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
span.E-MailFormatvorlage19
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:#1F497D;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri",sans-serif;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:70.85pt 70.85pt 2.0cm 70.85pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-US" link="blue" vlink="purple">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">CP2K deals with real and not complex orbitals. You can try the assignment t(2g): d(-1), d(+1), d(-2); e(g): d(0), d(+2).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">M.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt">
<div>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>jade panda<br>
<b>Gesendet:</b> Dienstag, 25. Mai 2021 12:32<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> Re: [CP2K:15461] Distinguish of the d and f orbitals in the pdos calculation<o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hi matthias,<o:p></o:p></p>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Thanks for your suggestion. I can find that the dz2 orbital is the same as the d0 orbital, but the dxz and dyz are formed by taking linear combinations of the d+1 and d−1 orbitals. It's similar for dx2-y2 and dxy. So I can't get the respective
contribution of eg and t2g orbitals to the DOS. Can you give some suggestions on this problem, thanks.<o:p></o:p></p>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Regards,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">Jade<o:p></o:p></p>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<div>
<p class="MsoNormal"><span style="font-family:"MS Gothic"">在</span>2021<span style="font-family:"MS Gothic"">年</span>5<span style="font-family:"MS Gothic"">月</span>25<span style="font-family:"MS Gothic"">日星期二</span> UTC+8
<span style="font-family:"MS Gothic"">上午</span>1:01:35<Matthias Krack> <span style="font-family:"MS Gothic"">
写道：</span><o:p></o:p></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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE">Hi<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE"> <o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">You may find the information about the assignment of orbital labels in textbooks or check Wikipedia:</span><span lang="DE"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE"><a href="https://en.wikipedia.org/wiki/Atomic_orbital#Orbitals_table" target="_blank"><span lang="EN-GB">https://en.wikipedia.org/wiki/Atomic_orbital#Orbitals_table</span></a>
<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">M.</span><span lang="DE"><o:p></o:p></span></p>
</div>
</div>
<div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><o:p></o:p></span></p>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt">
<b><span lang="DE">Von:</span></b><span lang="DE"> <span class="MsoHyperlink">c...@googlegroups.com</span> <<span class="MsoHyperlink">c...@googlegroups.com</span>>
<b>Im Auftrag von </b>jade panda<br>
<b>Gesendet:</b> Montag, 24. Mai 2021 17:38<br>
<b>An:</b> cp2k <<span class="MsoHyperlink">c...@googlegroups.com</span>><br>
<b>Betreff:</b> [CP2K:15451] Distinguish of the d and f orbitals in the pdos calculation<o:p></o:p></span></p>
</div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt">
<span lang="DE"> <o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt">
<span lang="DE">Dear CP2K users,<o:p></o:p></span></p>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt">
<span lang="DE"> <o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt">
<span lang="DE">I am just learning CP2K and try to calculate the PDOS of CrI3 using CP2K.8.1. In the second line of outfile (*.pdos), the 3d orbitals are divided into five (d-2, d-1, d0, d+1 and d+2), which is same to official website (<a href="https://www.cp2k.org/exercises:2018_uzh_cmest:pdos" target="_blank">https://www.cp2k.org/exercises:2018_uzh_cmest:pdos</a>).
I don't know which one of them is dxy, dxz, dyz, dx2-y2 or dz2? The same question is for f orbits.<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt">
<span lang="DE"> <o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt">
<span lang="DE">I attach the the first few lines of *.pdos file here. Thanks for any suggestions!<o:p></o:p></span></p>
</div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt">
<span lang="DE"> <o:p></o:p></span></p>
</div>
</div>
<div>
<div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt">
<span lang="DE">-- <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
<span class="MsoHyperlink">cp2k+...@googlegroups.com</span>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/fbf2fb0e-5036-4972-bfda-2183a6a3e046n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">
https://groups.google.com/d/msgid/cp2k/fbf2fb0e-5036-4972-bfda-2183a6a3e046n%40googlegroups.com</a>.<o:p></o:p></span></p>
</div>
</div>
</blockquote>
</div>
<p class="MsoNormal">-- <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
<a href="mailto:cp2k+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/e4128789-ff8d-4af1-b618-7bb41c02b0fen%40googlegroups.com?utm_medium=email&utm_source=footer">
https://groups.google.com/d/msgid/cp2k/e4128789-ff8d-4af1-b618-7bb41c02b0fen%40googlegroups.com</a>.<o:p></o:p></p>
</div>
</div>
</body>
</html>