Because, SCF cycle don't converge, and When it converged, "Magnetic moment in sphere" of atoms is not true according previous correct result. So, DOS, BAND are wrong. First, I think, There is problem in mixing method, and I used "BROYD" method by 0.05 mixing factor. I checked everything.<br>
<br><pre>MAGNETIC MOMENT IN SPHERE</pre><br><div class="gmail_quote">On Fri, Feb 15, 2008 at 11:39 PM, Ricardo Faccio <<a href="mailto:rfaccio@fq.edu.uy">rfaccio@fq.edu.uy</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div bgcolor="#ffffff">
<div><font face="Arial" size="2">What you mean by "everything is
wrong"?</font></div>
<div><font face="Arial" size="2"></font> </div>
<div>-------------------------------------------------------------------------<br>-----
Dr. Ricardo Faccio<br> <br> Mail: Cryssmat-Lab., Cátedra de Física,
DETEMA<br> Facultad de Química, Universidad de la
República<br> Av. Gral. Flores 2124, C.C.
1157<br> C.P. 11800, Montevideo,
Uruguay.<br> E-mail: <a href="mailto:rfaccio@fq.edu.uy" target="_blank">rfaccio@fq.edu.uy</a><br> Phone: 598 2
9241860 Int.
109<br>
598 2 9290705<br> Fax: 598 2 9241906<br>
Web: <a href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm" target="_blank">http://cryssmat.fq.edu.uy/ricardo/ricardo.htm</a></div>
<blockquote style="border-left: 2px solid rgb(0, 0, 0); padding-right: 0px; padding-left: 5px; margin-left: 5px; margin-right: 0px;"><div><div></div><div class="Wj3C7c">
<div style="font-family: arial; font-style: normal; font-variant: normal; font-weight: normal; font-size: 10pt; line-height: normal; font-size-adjust: none; font-stretch: normal;">----- Original Message ----- </div>
<div style="background: rgb(228, 228, 228) none repeat scroll 0% 50%; -moz-background-clip: -moz-initial; -moz-background-origin: -moz-initial; -moz-background-inline-policy: -moz-initial; font-family: arial; font-style: normal; font-variant: normal; font-weight: normal; font-size: 10pt; line-height: normal; font-size-adjust: none; font-stretch: normal;">
<b>From:</b>
<a title="abbaszadeh@physics.sharif.edu" href="mailto:abbaszadeh@physics.sharif.edu" target="_blank">Hamid Abbaszadeh Peivasti</a>
</div>
<div style="font-family: arial; font-style: normal; font-variant: normal; font-weight: normal; font-size: 10pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"><b>To:</b> <a title="wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>
</div>
<div style="font-family: arial; font-style: normal; font-variant: normal; font-weight: normal; font-size: 10pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"><b>Sent:</b> Friday, February 15, 2008 3:54
PM</div>
<div style="font-family: arial; font-style: normal; font-variant: normal; font-weight: normal; font-size: 10pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"><b>Subject:</b> [Wien] What is changed in
WIEN2k_8.1?</div>
<div><br></div>Dear WIEN2k developer;<br><br>I used WIEN2k from version 5 to
last version 8.1. I use LSDA+U for my calculation. In previous version,
everything was good and we have reasonable results but in this new version,
everything is wrong. What's the matter?<br><br>I have check all parameter from
structure, exchange function, exchange-correlation function, k-point, mixing
method and factor, and other thing that you can imagine, I have read UG and
mailing list.<br clear="all"><br>-- <br>MSc. H. Abbaszadeh<br>Magnetic Research
Laboratory (MRL)<br>Sharif University of Technology (SUT)<br>Tehran,
IRAN<br>Mobile: +98(914)4132419<br>e-mail: <a href="mailto:abbaszadeh@physics.sharif.edu" target="_blank">abbaszadeh@physics.sharif.edu</a>
</div></div><p>
</p><hr>
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<br></blockquote></div><br><br clear="all"><br>-- <br>MSc. H. Abbaszadeh<br>Magnetic Research Laboratory (MRL)<br>Sharif University of Technology (SUT)<br>Tehran, IRAN<br>Mobile: +98(914)4132419<br>e-mail: <a href="mailto:abbaszadeh@physics.sharif.edu">abbaszadeh@physics.sharif.edu</a>