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<blockquote
cite="mid:CADECXX77b1OA5yeCULybAuf9i9h529UN5pdj+NgVj3kkoFpJ8g@mail.gmail.com"
type="cite">
<div dir="ltr"><span style="mso-spacerun:yes"></span>I am solving
monoclinic structure having space space group P21/m (no. 11). My
unique axis is
b. But <span style="mso-spacerun:yes"> </span>there are 3 space
groups of type
P21/m at 11 number. Whatever I select out of these space group
it shows unique
axis c. I don’t understand why are these 3 <span
style="mso-spacerun:yes"> </span>same sgroups at the same
position ? Do they
represent 3 different unique axes ?</div>
</blockquote>
<br>
<font color="#000099">The intention was probably to allow selection
of 1 of the 3 different unique axis representations to use for the
input. However, as you have found and as Prof. Blaha described in
a similar discussion [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08149.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08149.html</a>
], only the </font><font color="#000099">unique
axis c was implemented. So currently, the </font><font
color="#000099"><font color="#000099">3 same space group 11 should
be directed to use the unique axis c setting, so it </font>should
not matter which one you select as long as you input the
parameters into StructGen in the unique axis c (P1121/m) setting.
You can use SETSTRU [ <a class="moz-txt-link-freetext" href="http://www.cryst.ehu.es/cryst/setstru.html">http://www.cryst.ehu.es/cryst/setstru.html</a>
], VESTA [ <a class="moz-txt-link-freetext" href="http://jp-minerals.org/vesta/en/download.html">http://jp-minerals.org/vesta/en/download.html</a> ], or
your own preferred program to convert from the unique axis b
(P121/m1) to c setting. </font><br>
<br>
<blockquote
cite="mid:CADECXX77b1OA5yeCULybAuf9i9h529UN5pdj+NgVj3kkoFpJ8g@mail.gmail.com"
type="cite">
<div dir="ltr"> Second thing is that in solving
bandstructure in the klist.band file it is showing simple cubic
instead of
monoclinic . Whatever structure I solve it shows simple cubic
tempelate in
klist.band while solving bandstructure. So please help me if
somebody knows or
have faced this kind of problem. I’ll be really grateful for it</div>
</blockquote>
<br>
<font color="#000099">In w2web, did you do the following?<br>
<br>
1) Click Bandstructure in the left menu<br>
2) Click the "Generate k-mesh using XCrysden" button, then save
your k-path selection (with filename: xcrysden.klist)<br>
3) Select "from xcrysden" in the drop down list in the next step
and click the "create case.klist_band" button (or in a terminal:
cp xcrysden.klist case.klist_band)</font><br>
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