<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=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:DengXian;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:"\@DengXian";
panose-1:2 1 6 0 3 1 1 1 1 1;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
pre
{mso-style-priority:99;
mso-style-link:"HTML Preformatted Char";
margin:0in;
font-size:10.0pt;
font-family:"Courier New";}
span.HTMLPreformattedChar
{mso-style-name:"HTML Preformatted Char";
mso-style-priority:99;
mso-style-link:"HTML Preformatted";
font-family:"Courier New";}
.MsoChpDefault
{mso-style-type:export-only;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.25in 1.0in 1.25in;}
div.WordSection1
{page:WordSection1;}
--></style></head><body lang=EN-US link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Dear Sir,</p><p class=MsoNormal>Thanks for the kind reply,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>But how to calculate the spin density from those k points using the time inversion symmetry? <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Will the spin up and spin dn channel mix together? I am a little confuse about that.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Looking forward to your reply.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks,<o:p></o:p></p><p class=MsoNormal>Rossie<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:pblaha@theochem.tuwien.ac.at">Peter Blaha</a><br><b>Sent: </b>Friday, May 13, 2022 2:47 PM<br><b>To: </b><a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><b>Subject: </b>Re: [Wien] No inversion symmetry in magnetic case?</p></div><p class=MsoNormal><o:p> </o:p></p><p>Without spin-orbit coupling, magnetism is NOT connected to the lattice. You should not think about a magnetization "direction", you may just think about majority and minority spin (or alpha and beta), which are not affected by spatial symmetry operations, but you should not think about a "z-direction" and a possible flip of this direction.</p><p>You can always check your calculations using x kgen -fbz or x kgen -so and compare the results with a calculation with just x kgen (always with the identical k-mesh).</p><div><p class=MsoNormal>Am 13.05.2022 um 08:36 schrieb Ruoshi Jiang:<o:p></o:p></p></div><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><p class=MsoNormal>Dear Sir,<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>We can add the time inversion symmetry to generate the kgen when we don’t have the inversion symmetry.<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>I know it’s same when non-magnetic case.<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>But in magnetic case, the time inversion symmetry will flip the spin direction, which is not same as the inversion symmetry. <o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>Can we do it the same way?<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>In the userguide, it said the magnetic + soc is not available, what about the pure magnetic case?<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>Kind Regards<o:p></o:p></p><p class=MsoNormal>Rossie<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal><br><br><o:p></o:p></p><pre>_______________________________________________</pre><pre>Wien mailing list</pre><pre><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a></pre><pre><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></pre><pre>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></pre></blockquote><pre>-- </pre><pre>-----------------------------------------------------------------------</pre><pre>Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna</pre><pre>Phone: +43-158801165300</pre><pre>Email: <a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a> </pre><pre>WWW: <a href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a></pre><pre>-------------------------------------------------------------------------</pre><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p></div></body></html>