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<DIV><FONT face=Arial size=2>Dear all,</FONT></DIV>
<DIV><FONT face=Arial size=2>I calculated band structure of Nd(OH)3 which has 4f
3 f-electron configuration. The resulting band structure shows bands at EF
identified as 4f bands. However, the system is insulator and in order to correct
band structure I followed instructions regarding "open core" treatment of 4f
electrons i.e. in case.inc I added shift of 0.40 Ry and 4, 3, 3 for 4f3
electrons; then in case.in1 I put the energy parameter for f-electrons at -1.00
Ry, and finally in case.in2 I removed 3 electrons. Now, the resulting band
structure has EF positioned at the top of valence band, but in the gap which is
around 4.8 eV , in the middle there are 4f bands with low dispersion, and strong
peak in total DOS. My question is how my calculation is
correct-reliable-reasonable?</FONT></DIV>
<DIV><FONT face=Arial size=2>Regards,</FONT></DIV>
<DIV><FONT face=Arial size=2>Igor</FONT></DIV>
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