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The FINDSYM code (<a href="http://stokes.byu.edu/iso/findsym.php" class="">http://stokes.byu.edu/iso/findsym.php</a>) takes as input a primitive or conventional cell and returns the primitive cell along with the Wyckoff positions, space group and primitive
lattice vectors/constants.
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<div class="">Cheers,</div>
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<div class="">Vahid</div>
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<div class="">Vahid Askarpour<br class="">
Department of Physics and Atmospheric Science<br class="">
Dalhousie University,<br class="">
Halifax, NS, Canada<br class="">
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<div class="">On Dec 25, 2017, at 3:58 PM, Manu Hegde <<a href="mailto:mhegde@uwaterloo.ca" class="">mhegde@uwaterloo.ca</a>> wrote:</div>
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<div dir="auto" class="">if you know the Wyckoff position you can estimate it.</div>
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<div class="gmail_quote">On Dec 25, 2017 1:56 PM, "Madhurya Chandel" <<a href="mailto:madhurya.svnit@gmail.com" class="">madhurya.svnit@gmail.com</a>> wrote:<br type="attribution" class="">
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<div class="">Thank you so much for your reply.<br class="">
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<div dir="auto" class="">In input script you have given conventional unit cell, and all calculation in pwscf are done via primitive unit cell.
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<div class="">How i can get to know that calculation are done via primitive unit cell? What are the points in input file that can change unit cell from conventional to primitive?<br class="">
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<div class="">Can you please explain little bit more?<br class="">
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<div dir="auto" class="">So in output script it is primitive unit cell. No need to worry, just take optimised coordinate from out put...</div>
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<div class="">Thank you. <br class="">
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<div class="m_-8941017510603135411h5">On 25-Dec-2017 6:05 PM, "Madhurya Chandel" <<a href="mailto:madhurya.svnit@gmail.com" target="_blank" class="">madhurya.svnit@gmail.com</a>> wrote:<br type="attribution" class="">
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<div class="">Dear QE users <br class="">
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I have a small doubt that after optimization (relax) does the number of atoms change?<br class="">
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<div class="">Because in my case its happening.<br class="">
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<div class="">For the reference, I am attaching the input and output images of the unit cell.
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<div class="">Please have a look.<br class="">
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<div class="">With regards<br class="">
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<div style="margin: 0px 0px 0.0001pt;" class=""><span style="font-size:10pt" class=""><b class=""><font face="arial, helvetica, sans-serif" class="">Madhurya Chandel</font></b></span></div>
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<div style="margin: 0px 0px 0.0001pt;" class=""><span style="font-size:10pt" class=""><b class=""><font face="arial, helvetica, sans-serif" class="">Madhurya Chandel</font></b></span></div>
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