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<p>As I said, the first structure is F (press f3 in xcrysden and you will see the primitive cell) the second structure is P (if you press f3 nothing will happen in xcrysden).</p>
<p>So the P structure is 4x larger.</p>
<p>Sorry, I was wrong with the counting in the last mail, in the F cell you have 4 atoms and in the P you have 4x4=16</p>
<p>So, volume of P reciprocal cell is 1/4</p>
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<p> Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Seyyed Amir Abbas Emami <a.a.emami@birjand.ac.ir><br>
<b>Enviado:</b> sábado, 25 de julio de 2015 11:58 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> Re: [Wien] k-points of doped material</font>
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<div>Yes<br>
I am working on X2YZ heusler with Fm-3m spacegroup.I am trying to create X2YZ 0.5 R 0.5 structure. When i run the supercell by 1*1*1 cell it convert to P spacegroup with separated position.After x sgroup running it change to P4/mmm structure. Now is the second
one bigger? and did it need to less k-points (how many)? how can i find that the second one is bigger?
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