<DIV>Dear Peter,</DIV>
<DIV> </DIV>
<DIV>One day ago, I posted the following message but no reply.</DIV>
<DIV>I am anxious about this answer. Would you please give me some suggestion?</DIV>
<DIV> </DIV>
<DIV>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. </DIV>
<DIV> </DIV>
<DIV>Thanks in advance.</DIV>
<DIV> </DIV>
<DIV>Yanming Ma<BR><BR><B><I>yanming Ma <ymma66@yahoo.com></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">
<DIV>Dear Users,</DIV>
<DIV> </DIV>
<DIV>I have a case with Spin-orbital coupling, but is not spin-polarized calculation.</DIV>
<DIV>The space group is C2/m. I use 6 k points in my calculation.</DIV>
<DIV>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.</DIV>
<DIV> </DIV>
<DIV>Any comments</DIV>
<DIV> </DIV>
<DIV>I will highly appreciate your help.</DIV>
<DIV> </DIV><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>
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