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<div class="moz-cite-prefix">I'm not an expert on crystal coordinate
systems.<br>
<br>
case.klist and case.klist_band need to use the same coordinate
system, right? Both seem to be read by inilpw.f when unit 4 is
used in case.in1.<br>
<br>
In the Wien2k 12.1 user guide for case.klist:<br>
<br>
We use carthesian coordinates in units of 2pi/a, 2pi/b, 2pi/c
for P,C,F and B cubic, tetragonal and orthorhombic lattices, but
internal coordinates for H and monoclinic/triclinic lattices<br>
<br>
carthesian - the "h" in the UG seems to be a typo<br>
<br>
In SRC_kgen/birken.text:<br>
<br>
USE of klist in inilpw.f of SRC_lapw1<br>
-------------------------------------<br>
...<br>
>>>>> orthogonal lattices<br>
...<br>
<< k-points in scaled cartesian coord.
[2pi/a,2pi/b,2pi/c] >><br>
<br>
>>>>> non-orthogonal lattices<br>
...<br>
<< k-points in fractional coordinates [b1,b2,b3]
>><br>
<br>
As Ron mentioned, there is the if statement (SRC_lapw1/prtkpt.F)
that converts the 'CONVENTIONAL reciprocal vectors' (of the
b-centered cell) to the 'PRIMITIVE reciprocal vectors'.<br>
<br>
This does seem to suggest that SRC_lapw1/inilpw.f reads
'CONVENTIONAL reciprocal vectors', or Conventional-ITA by Bilbao
Crys. Server, for the C(monoclinic) lattice.<br>
<br>
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<![endif]-->If the xcrysden output for C(monoclinic) needs to be
CONVENTIONAL instead of PRIMITIVE, it should be easy to change in
xcrysden-1.5.53/F/getintcoor.f.<br>
<br>
On 10/29/2012 6:55 PM, Ronald Cohen wrote:<br>
</div>
<blockquote
cite="mid:CAAO8uw+iwVyTU03GaVBuVdEMYa5w-Zxa_=Dse3_CvJ+HnPb1fw@mail.gmail.com"
type="cite"><br>
<div class="gmail_quote">On Mon, Oct 29, 2012 at 8:54 PM, Ron
Cohen <span dir="ltr"><<a moz-do-not-send="true"
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 class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
<div class="gmail_quote">On Mon, Oct 29, 2012 at
6:49 PM, Ronald Cohen <span dir="ltr"><<a
moz-do-not-send="true"
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>
</font></span></font></span></div>
</blockquote>
</div>
</blockquote>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</blockquote>
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