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<DIV><FONT face="Times New Roman" size=2>Dear Wien2k users :</FONT></DIV>
<DIV><FONT face="Times New Roman" size=2> I have calculated a larger
organic system (the space group is P21/n and there are 36
inequivalent atoms in the unit cell ). The DOS shows that there is a narrow
spin-up band (about 0.3ev wide) crossing the Fermi level. But the band
calculation along the k direction like
A(0,0,0)--->B(0,-1,0)--->C(0,-1,-1)-- D(0,0,0) shows that there
is only a much narrower band (only about 0.04 eV) near the Fermi level. I have
also chosen several other k directions, but
the spin-up band near the Fermi level are all about only 0.04eV
wide. These k points are generated by the XcrysDen
program. Furthermore, the E-k </FONT><FONT
face="Times New Roman" size=2>dispersion is not very smooth as usual case. I
want to know if someone can help me to solve this problem.</FONT></DIV>
<DIV><FONT face="Times New Roman" size=2></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=2>Thanks </FONT></DIV>
<DIV><FONT face="Times New Roman"
size=2> Hai</FONT></DIV></FONT></DIV></BODY></HTML>