<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">I am trying to do band structures for C2/c and having difficulty figuring out the coordinate system for klist_bands . I had to modify my structure to B2/b because wien2k doesn't allow normal monoclinic settings. But now I have the issue of what are the coordinates in klist_bands. I found this in lapw1:</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
IF(.not.ORTHO.and.lattic(1:3).eq.'CXZ') then</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> sxhelp=sx</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
sx=sx+sz</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> sz=-sxhelp+sz ! fixed CXZ bug</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
endif </div><div class="gmail_quote"><div><br></div><div>So it seems only in this case is the coordinate system changed. It seems it should be the conventional primitive lattice kpoints, so that 100 ( 40 0 0 40 for example) would be a reciprocal lattice point. Or is it in the centered reciprocal lattice? If the latter, is the transformation printed anywhere? </div>
<div><br></div><div>xcrysden seems to generate in primitive coordinates, as does aflow, so that would be convenient.</div><div><br></div><div>Thank you!</div><div><br></div><div>Sincerely,</div><div><br></div><div>Ron</div>
<div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="gmail_quote"><div></div>-- <br>Ronald Cohen<br>Geophysical Laboratory<br>Carnegie Institution of Washington<br>
5251 Broad Branch Rd., N.W.<br>Washington, D.C. 20015<br><a href="mailto:cohen@gl.ciw.edu" target="_blank">cohen@gl.ciw.edu</a><br>
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