<DIV>Thanks, I get it.<BR><BR><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">> thank you very much. one more question: there is about 100 atoms/unitcell in my system, after input one k-points in the BZ, it generates 2 k-mesh in the IBZ. Is this possible? I post the klist file here: 1 0 0 0 2 1.0 -7.0 1.5 1 k, div: ( 2 1 1)<BR>> 2 1 0 0 2 1.0<BR><BR>Yes it is possible (although it sounds unlogical). The program uses internally<BR>some "normalizer" and then finds out that you have one short and two long<BR>directions, which leads to these 2 k-points.<BR><BR>If you don't like it, use just one k-point and some broadening method for EF.<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:
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