<div><br>Dear Dr. Uday,</div>
<div>The article by Madsen and Novak "Calculating the effective U in APW methods. NiO" might help you.</div>
<div>All the best,</div>
<div>R.K.Thapa</div>
<div>Mizoram University</div>
<div>============<br></div>
<div class="gmail_quote">On Fri, Aug 27, 2010 at 9:47 PM, <span dir="ltr"><<a href="mailto:puday@iitk.ac.in">puday@iitk.ac.in</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">Dear WIEN2K user,<br><br>How one can find out the values of on-site Coulomb repulsion(Hubbard U<br>)and atomic-orbital intra-exchange energy J (Hund’s parameter) for an atom<br>
in a compound using LSDA+U calculation?<br>Is there any systematic process?Please suggest me.<br><br><br>Regards,<br>Uday Paramanik<br>Dept. of Physics<br>IIT, Kanpur<br>_______________________________________________<br>
Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</blockquote></div><br>