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<p><font face="Helvetica, Arial, sans-serif">Hi,</font></p>
<p><font face="Helvetica, Arial, sans-serif">The primitive cell has
always the same symmetry as the conventional one. You may
specify all the atoms in the primitive cell, and give all cell
dimensions and angles, </font><font face="Helvetica, Arial,
sans-serif"><font face="Helvetica, Arial, sans-serif"> as if the
cell were of P1 symmetry; </font>but the program will
cleverly find out the correct space group.</font></p>
<p><font face="Helvetica, Arial, sans-serif">JC Conesa</font><br>
</p>
<div class="moz-cite-prefix">El 31/03/2019 a las 18:55, Ankit Sharma
escribió:<br>
</div>
<blockquote type="cite"
cite="mid:CAG-Jaj-XLMUQ-GgFnt77zXrj3j=akobcYNbdiFE6+zhPbpB-4w@mail.gmail.com">
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<div>Hi,</div>
<div>I am working with Gallium Oxide which has a 20 atom
conventional cell with the space group of <b>C2/m </b>and
a 10 atom primitive cell with space group of <b>P1 </b>(materials
project): <a
href="https://materialsproject.org/materials/mp-886/#"
moz-do-not-send="true">https://materialsproject.org/materials/mp-886/#</a>.</div>
<div><br>
</div>
<div>When I run scf calculations on conventional cell the
output clearly states as <b>C2/m </b>symmetry, but for the
primitive cell too, the output is again <b>C2/m</b>.</div>
<div>I am unable to figure out the reason for it. Am I missing
something? Any help in this regard will be greatly
appreciated. Attached is the cif file from the materials
project for reference for both the conventional and the
primitive unit cells and the input and output files for the
fake run to determine the symmetry.<br>
</div>
<div><br>
</div>
<div>Thank You,</div>
<div>Ankit Sharma</div>
<div>University at Buffalo<br>
</div>
</div>
</div>
<br>
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</blockquote>
<pre class="moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766</pre>
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