<DIV>Dear Peter</DIV>
<DIV> </DIV>
<DIV>Thanks very much for your reply.</DIV>
<DIV> </DIV>
<DIV>Best Regards</DIV>
<DIV> </DIV>
<DIV>Yanming Ma<BR><BR><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">> I find another problem is that the DOS for intersitial part is larger than the total DOS in the case which I include Spin-Orbit coupling without spin-ploarized.<BR><BR>This is known (and I hope stated somewhere in UG). The interstital DOS in SO<BR>calculations is NOT the interstital DOS.<BR><BR>> I have a case with Spin-orbital coupling, but is not spin-polarized calculation.<BR>> The space group is C2/m. I use 6 k points in my calculation.<BR>> But after SCF, I check the output files. The K points shown in the case.output1 and in the case.outputso are different. For example, k point 1 is 0.125 0.5 0.125 in case.output1, but in outputso it is 0.25 0.5 0.00. Is this reasonable? or something wrong.<BR><BR>That's probably ok. For CXZ centered lattices the internal "x" direction<BR>corresponds to carthesian
(x/2,0,x/2).<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</BLOCKQUOTE><BR><BR>Yanming Ma Ph.D<br>Steacie Institute for Molecular Sciences,<br>National Research Councils of Canada,<br>Ottawa, Ontario<br>K1A 0R6<br>Canada<p><hr SIZE=1>
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