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<div class="moz-cite-prefix">Choose for example 38_Cm2m in StructGen
of w2web and enter the lattice parameters and atomic positions in
that setting. Under initialize calc., after the "x sgroup" step
the following message should appear:<br>
<br>
warning: !!! Bravais lattice has changed.<br>
sgroup found: 38 (A m m 2)<br>
<br>
If that was correct, I would expect it to show "sgroup found: 38
(C m 2 m)". However, from the message, you can see that I choose
wrongly as it shows that WIEN2k sgroup needs me to provide a
struct file in the 38 Amm2 setting.<br>
<br>
So even though alternative spacegroup settings like 38_B2mm and
38_Cm2m are in the list, I don't think they work. My guess is
that it might be because one of the developers started development
to allow entry in the different settings and have a converter to
convert them into the one setting that sgroup uses, but
development stopped or went a different direction for that (e.g.,
use Bilbao Crystallographic Server instead).<br>
<br>
Therefore, select the 38_Amm2 in StructGen of w2web and enter the
lattice parameters and atomic positions in the Amm2 setting.<br>
<br>
To convert between the settings, you can use Bilbao
Crystallographic Server's 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> ] (select C 2 m m for
Initial and A m m 2 for Final). Or there is VESTA + cif2struct,
if you prefer that [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10478.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10478.html</a>
].<br>
<br>
On 2/7/2017 9:05 AM, shaymlal dayananda wrote:<br>
</div>
<blockquote
cite="mid:484375047.2542938.1486483549903@mail.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:16px">
<div id="yui_3_16_0_ym19_1_1486483382820_20228">Dear Users and
developers</div>
<div id="yui_3_16_0_ym19_1_1486483382820_20229"><br
id="yui_3_16_0_ym19_1_1486483382820_20230">
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1486483382820_20231">Space
group of my structure is 38 /C2mm (orthorhombic). But this is
not in WIEN2k given space group. So what structure symmetry I
should select? <br id="yui_3_16_0_ym19_1_1486483382820_20232">
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1486483382820_20233"><br
id="yui_3_16_0_ym19_1_1486483382820_20234">
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1486483382820_20235">Thank
you in advance</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1486483382820_20236"><br
id="yui_3_16_0_ym19_1_1486483382820_20237">
</div>
Chami</div>
</blockquote>
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