<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Exchange Server">
<!-- converted from text --><style><!-- .EmailQuote { margin-left: 1pt; padding-left: 4pt; border-left: #800000 2px solid; } --></style>
</head>
<body>
<div>
<div dir="auto" style="text-align:left; margin:0; padding:0; font-family:sans-serif; font-size:11pt; color:black; background-color:white">
Dear professor Blaha<br>
<br>
</div>
<div dir="auto" style="text-align:left; margin:0; padding:0; font-family:sans-serif; font-size:11pt; color:black; background-color:white">
Thank you very much for your suggestions. However, I'm still kind of confused, because my purpose is to see the change of band structure under external magnetic field, and l'm wondering whether NMR calculation can do this ? I'm sorry for my limited knowledge
as an undergraduate student.<br>
<br>
</div>
<div dir="auto" style="text-align:left; margin:0; padding:0; font-family:sans-serif; font-size:11pt; color:black; background-color:white">
Sincerely yours,<br>
</div>
<div dir="auto" style="text-align:left; margin:0; padding:0; font-family:sans-serif; font-size:11pt; color:black; background-color:white">
Bingrui Peng<br>
</div>
<div dir="auto" style="text-align:left; margin:0; padding:0; font-family:sans-serif; font-size:11pt; color:black; background-color:white">
from the Department of Physics, Nanjing University, China<br>
</div>
<div dir="auto" style="text-align:left; margin:0; padding:0; font-family:sans-serif; font-size:11pt; color:black; background-color:white">
<br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of pieper <pieper@ifp.tuwien.ac.at><br>
<b>Sent:</b> Wednesday, July 12, 2017 1:15:41 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Questions about imposing external magnetic field on no-magnetic system</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">In case no one has answered this up to now:<br>
<br>
ad 1) The procedure itself is ok. You might want switch on SO first and <br>
converge that without the orbital potential to establish a zero-field <br>
base line. Remember to put in LARGE fields - your off-the-shelf lab <br>
field of 10 T will not show up at any energy precision you can achieve. <br>
Estimate the energy of 1 mu_B in 10 T field in Ry units to see that.<br>
<br>
Note that your not-so-recent version of Wien2k is not the best for the <br>
task. The latest version is 17.1. With 16.1 came the NMR package which <br>
should be much better suited to calculate the effects of a magnetic <br>
field.<br>
<br>
ad 2) If you apply a magnetic field experimentally in the lab you do it <br>
at all atoms. I suppose you want to model that situation. imho it makes <br>
little sense to exempt one or two of your atoms from the field.<br>
<br>
Good luck<br>
<br>
---<br>
Dr. Martin Pieper<br>
Karl-Franzens University<br>
Institute of Physics<br>
Universitätsplatz 5<br>
A-8010 Graz<br>
Austria<br>
Tel.: +43-(0)316-380-8564<br>
<br>
<br>
Am 10.07.2017 12:20, schrieb Peng Bingrui:<br>
> Dear professor Blaha and WIEN2K users<br>
> <br>
> I'm running WIEN2K of 14 version on Linux system. I'm going to impose<br>
> external magnetic field on LaPtBi, a no-magnetic material. The<br>
> procedure that I'm going to use is :<br>
> <br>
> 1、Do a no-SO calculation : runsp_c_lapw.<br>
> <br>
> 2、Do a SO calculation : runsp_c_lapw -so -orb, while including<br>
> external magnetic field as orbital potential in the same time.<br>
> <br>
> My questions are:<br>
> <br>
> 1、Whether this procedure is OK ? If it is not OK, what is the right<br>
> one ?<br>
> <br>
> 2、Which atoms and which orbitals should I treat with orbital<br>
> potential ? The electron configurations of these 3 atoms are: La (5d1<br>
> 6s2) ; Pt (4f14 5d9 6s1); Bi (4f14 5d10 6s2 6p3).<br>
> <br>
> Thanks very much for your attention.<br>
> <br>
> Sincerely yours,<br>
> <br>
> Bingrui Peng<br>
> <br>
> from the Department of Physics, Nanjing University, China<br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at:<br>
> <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><br>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
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><br>
</div>
</span></font>
</body>
</html>