Dear pooja,<div> The f-levels on three sets of f-bands calculations for intermetallic systems should vary depending on the number of valence electrons. I think there might be an error on case.inorb file.</div><div>You may send your case.inorb file</div>
<div>Best regards</div><div>Madhav <br><br><div class="gmail_quote">On Wed, Jan 2, 2013 at 7:39 PM, Rashid Ahmed <span dir="ltr"><<a href="mailto:rasofi@hotmail.com" target="_blank">rasofi@hotmail.com</a>></span> wrote:<br>
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Date: Wed, 2 Jan 2013 18:25:41 +0800<br>From: <a href="mailto:pooja_fizix@ymail.com" target="_blank">pooja_fizix@ymail.com</a><br>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
CC: <a href="mailto:wien-request@zeus.theochem.tuwien.ac.at" target="_blank">wien-request@zeus.theochem.tuwien.ac.at</a><br>Subject: [Wien] no effect in shifting of f bands on application of hubbard U<div><div>
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<td valign="top">Respected Prof. Blaha and dear WIEN2k users,<br>Wish u all a very happy, prosperous and promising new year.<br><br>I have countered with a problem related to rare earth intermetallics metallic in nature.<br>
I have computed eletronic band structure by GGA, GGA+U and GGA+U including Spin orbit coupling but no effect found in the three set of calculations.<br><br>I have repeated the task number of time for different values of U, but still f electrons showed their concentration near fermi level around -4 eV.<br>
<br>Is it possible that U have no effect in some compounds??<br>If not then please suggest me some solutions to get rid of this problem?<br><br>Hope for the earliest reply,<br><br>With kind regards and thanks,<br><br><em><font face="arial"><font color="#00bf60">Pooja Rana</font> <br>
</font></em><em><font face="arial"><font color="#ff0000">Research Scholar <br></font><font color="#bf00bf">School of Studies In Physics</font> <br><font color="#82393c">Jiwaji University, GWALIOR - 474011 (M.P.), INDIA</font></font></em></td>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div><span style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">MANA, </span><span style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">National Institute for Materials Science (NIMS)</span><br style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
<span style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">1-1 Namiki, Tsukuba, Japan </span><br style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
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