<DIV>I think it is reasonable, because nitrogen is one electron less than oxygen. Thus the fermi level shift down.</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>stargmoon<BR><BR><B><I>Yushan Wang <wys@UDel.Edu></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Dear uers,<BR>for pure anatase TiO2, the fermi level is just above the valence band,<BR>but<BR>when I use a nitrogen atom to replace one oxygen atom, I find the fermi<BR>level down into the valence band. during my calculation for the two system<BR>above. nothing was changed. so who know why for the fermi level's shift?<BR><BR>yushan<BR><BR><BR><BR>On Wed, 5 Nov 2003, Peter Blaha wrote:<BR><BR>> > I am calculating on different systems, but I have the same problem:<BR>> > plotting the band structure the Fermi Level is often 0.2 - 0.4 eV lower<BR>> > in energy (down into the Valence Band) than the expected position (after<BR>> > have introduced the value from .scf file into .insp file). The problem<BR>> > is for exemple in calculating graphite. I have done convergence in<BR>> > charge with 0.0001 of convergence parameter. Is it a problem of<BR!
>>
> convergence? Or is it something else?<BR>><BR>> I would not expect it to be a convergence problem.<BR>><BR>> Either you are doing something wrong (changing XC potential, RKmax, Energy-<BR>> parameters, different structure or lattice parameters, wrong nr.of electrons<BR>> in case.in2,...)<BR>><BR>> or you use a (crude) "shifted" k-mesh in the scf cycle (if your valence-<BR>> band maximum (EF) is at Gamma, but Gamma is not in the scf k-mesh, then EF<BR>> will be "lower" and when plotting a bandstructure including Gamma it<BR>> looks as if EF is inside the valence bands.<BR>><BR>> or you use a large broadening scheme ? Use TETRA<BR>><BR>> P.Blaha<BR>> --------------------------------------------------------------------------<BR>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>> Email: blaha@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/<BR>> --------------------------------------------------------------------------<BR>><BR>> _______________________________________________<BR>> Wien mailing list<BR>> Wien@zeus.theochem.tuwien.ac.at<BR>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</BLOCKQUOTE><p><hr SIZE=1>
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