<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
<title></title>
</head>
<style type="text/css">
<!--
#send_mail {
font-family: "Courier New";
background:#FFFFFF;
color:#000000;
}
#send_mail a {
color:#999999
}
#send_mail a:hover {
color:#0000FF
}
#send_mail div {
color:#000000;
font-family: "Courier New";
font-size:14px;
line-height:150%;
}
#send_mail .usersign {
line-height:100%;
}
-->
</style>
<body id="send_mail">
<div>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<title></title>
<style type="text/css">
<!--
#send_mail {
font-family: "Courier New";
background:#FFFFFF;
color:#000000;
}
#send_mail a {
color:#999999
}
#send_mail a:hover {
color:#0000FF
}
#send_mail div {
color:#000000;
font-family: "Courier New";
font-size:14px;
line-height:150%;
}
#send_mail .usersign {
line-height:100%;
}
-->
</style>
<div>Dear E. A. M. Proupin:
<br>
<br>
<font color="#444444">> total magnetization = 2.79 Bohr mag/cell
<br>
<br>
Do you expect it to be 4.00 Bohr? If yes, it may be due to the smearing technique you used.
<br>
<br>
</font><font color="#444444">> In this case, with an even number of electrons, it should be 0, 2, 4, or 2N.
<br>
<br>
It could also be 0, 0, ..., or 0 (Bohr), which is dependent on the interaction of electrons in your system.
<br>
<br>
</font><font color="#444444">> b) smearing. occupations = 'smearing', smearing = 'cold', degauss = 0.02,
<br>
<br>
The smearing technique could influence the magnetization moment, you may get more reasonable results by decreasing "degauss" down to 0.005 or lower (even 0.00).
<br>
<br></font><font color="#444444">
</font><font color="#444444">> And the solution is
</font><font color="#444444"><br>
</font><font color="#444444">> c) tot_magnetization = 2, ! or any even numbe
<br>
</font><font color="#444444"></font></div><div> </div><div>It is not different from setting "tot_magnetization = 1.0" </div><div> </div><div>PS: the smearing technique is very helpful in some cases, like optimization of lattice constants, relaxation of atomic positions, reaction-path searching et al., but sometimes, it may not be a good choice in precise description of electronic structures. <br></div><div> </div><div>May these be somewhat helpful. <br></div><div>Best Wishes!</div><div> </div><div><font color="#444444">
</font><font color="#444444">Yours Sincerely<br>L. F. Huang<br>
------
<br>
======================================================================
<br>
L.F.Huang(黄良锋) DFT and phonon physics
<br>
======================================================================
<br>
Add: Research Laboratory for Computational Materials Sciences,
<br>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
<br>
P.O.Box 1129, Hefei 230031, P.R.China
<br>
Tel: 86-551-5591464-326(office)
<br>
Fax: 86-551-5591434
<br>
Our group: <a href="http://theory.issp.ac.cn/" target="_blank">http://theory.issp.ac.cn</a>
<br>
======================================================================
<br>
</font></div>
</div>
</body>
</html>