<br><br><div class="gmail_quote">On Mon, Oct 29, 2012 at 8:54 PM, Ron Cohen <span dir="ltr"><<a href="mailto:rcohen@ciw.edu" target="_blank">rcohen@ciw.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
In xcrysden there is the following code:<div><div>c ------------------------------------------------------------------------</div><div>c **** **** WIENXX definition::</div><div>c ------------------------------------------------------------------------</div>
<div>c H, R, P, C(monoclinic) --> correspond to PRIMITIVE reciprocal vectors</div><div>c ^^^^^^^^^^^^ is this really true !!!</div><div>c F, B, C(orthorhombic) --> correspond to CONVENTIONAL reciprocal vectors</div>
<div><br></div><div>So it seems the issue of coordinate systems is indeed confusing. What exactly are they? Thanks! Ron</div><div><div class="h5"><div><br></div><div><br></div><br><div class="gmail_quote">On Mon, Oct 29, 2012 at 7:33 PM, Ronald Cohen <span dir="ltr"><<a href="mailto:cohen@gl.ciw.edu" target="_blank">cohen@gl.ciw.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I am resending with the proper subject line.<br><br><div class="gmail_quote">On Mon, Oct 29, 2012 at 6:49 PM, Ronald Cohen <span dir="ltr"><<a href="mailto:cohen@gl.ciw.edu" target="_blank">cohen@gl.ciw.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">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-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
IF(.not.ORTHO.and.lattic(1:3).eq.'CXZ') then</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"> sxhelp=sx</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
sx=sx+sz</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"> sz=-sxhelp+sz ! fixed CXZ bug</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
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>
<span><font color="#888888">
<span><font color="#888888">
<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<br clear="all"><div><br></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><a href="mailto:cohen@gl.ciw.edu" target="_blank">cohen@gl.ciw.edu</a><br>
<br>
</div></blockquote></font></span></font></span></div></blockquote></div>
</blockquote></div><br><br clear="all"><div><br></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<br clear="all">
<div><br></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><a href="mailto:cohen@gl.ciw.edu" target="_blank">cohen@gl.ciw.edu</a><br>
<br>
</div></div></div></blockquote></div>