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<DIV><FONT face=Arial size=2>Dear all,</FONT></DIV>
<DIV><FONT face=Arial size=2>I am calculating band structure of Nd(OH)3 using
LDA+U spinpolarized calculation with spin-orbit. U is calculated for Nd 4f
electrons according to Novak s prescription. My question is why the Fermi energy
is not put on the top of valence band, since the system is insulator and I
expect it.</FONT></DIV>
<DIV><FONT size=1>
<P><FONT size=3>:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5</FONT></P>
<P><FONT size=3>Bandranges (emin - emax):</FONT></P>
<P><FONT size=3>:BAND : 56 0.010204 0.040840</FONT></P>
<P><FONT size=3>:BAND : 57 0.021175 0.042021</FONT></P>
<P><FONT size=3>:BAND : 58 0.021175 0.045710</FONT></P>
<P><FONT size=3>:BAND : 59 0.031658 0.067796</FONT></P>
<P><FONT size=3>:BAND : 60 0.035381 0.067796</FONT></P>
<P><FONT size=3>:BAND : 61 0.043425 0.090945</FONT></P>
<P><FONT size=3>:BAND : 62 0.055271 0.091609</FONT></P>
<P><FONT size=3>:BAND : 63 0.055712 0.107653</FONT></P>
<P><FONT size=3>:BAND : 64 0.073364 0.110813</FONT></P>
<P><FONT size=3>:BAND : 65 0.091037 0.127724</FONT></P>
<P><FONT size=3>:BAND : 66 0.101015 0.131476</FONT></P>
<P><FONT size=3>:BAND : 67 0.116731 0.143803</FONT></P>
<P><FONT size=3>:BAND : 68 0.124911 0.161086</FONT></P>
<P><FONT size=3>:BAND : 69 0.136423 0.162638</FONT></P>
<P><FONT size=3>:BAND : 70 0.136423 0.163338</FONT></P>
<P><FONT size=3>:BAND : 71 0.425070 0.429473</FONT></P>
<P><FONT size=3>Energy to separate low and high energystates:
-0.22749</FONT></P>
<P><FONT size=3></FONT> </P>
<P><FONT size=3>:NOE : NUMBER OF ELECTRONS = 64.000</FONT></P>
<P><FONT size=3>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.10625</FONT></P>
<P><FONT size=3>According to the calculation highest occupied band is 66, but it
should be 70. How to overcome such problem, i.e. how to adjust FE to be on the
top of VB?</FONT></P>
<P><FONT size=3>Regards,</FONT></P>
<P><FONT size=3>Igor</FONT></P></FONT></DIV>
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