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Date: Wed, 2 Jan 2013 18:25:41 +0800<BR>From: pooja_fizix@ymail.com<BR>To: wien@zeus.theochem.tuwien.ac.at<BR>CC: wien-request@zeus.theochem.tuwien.ac.at<BR>Subject: [Wien] no effect in shifting of f bands on application of hubbard U<BR><BR>
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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></TR></TBODY></TABLE><BR>_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</DIV> </div></body>
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