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<p>Dear Maxim,</p>
<p>please answer also to the list as others also might be able to
help.<br>
Maybe even better than me. Space group 33 is not implemented.<br>
If you check the file 'Modules/wypos.f90' you'll see that the case<br>
33 is missing. I have no idea why, but maybe there is an
equivalent<br>
space group? Another simple solution is to use the tools of the<br>
Bilbao side:</p>
<p><a class="moz-txt-link-freetext" href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php">http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php</a></p>
<p>Upload your cif and get the VASP output which you can easily use<br>
as an input for QE.</p>
<p>Thomas<br>
</p>
<br>
<div class="moz-cite-prefix">On 11/01/18 18:09, Максим Арсентьев
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAJ_PVdJUAkg6nXOH3M1BLc-_DTDFUXTMx32fy7n4aKHRifrNNw@mail.gmail.com">
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<div>Dear Thomas,</div>
<div><br>
</div>
<div dir="ltr">I tried PWSCF v.5.4.0 and now the error is:
<div><br>
</div>
<div>
<div> Error in routine wypos (1):</div>
<div> group not recognized</div>
</div>
<div><br>
</div>
<div>
<div bgcolor="#FFFFFF"><span class="gmail-HOEnZb
gmail-adL"><font color="#888888"><span
style="color:rgb(34,34,34)">-- </span><br
style="color:rgb(34,34,34)">
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class="gmail-m_7901167792089224259gmail_signature"
style="color:rgb(34,34,34)">
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<div>Best wishes,</div>
<div>Maxim Arsent'ev, Ph.D. (Chemistry)</div>
<div>Laboratory of research of
nanostructures</div>
<div>Institute of Silicate Chemistry of RAS</div>
</div>
</div>
</div>
</div>
</font></span></div>
<span class="gmail-HOEnZb gmail-adL"><br
class="gmail-Apple-interchange-newline">
</span></div>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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