<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1441797186411_12935" dir="ltr" class=""><span id="yui_3_16_0_1_1441797186411_12976" class="">kindly tell how i would get master in wien 2k</span></div><div id="yui_3_16_0_1_1441797186411_12935" dir="ltr" class=""><span id="yui_3_16_0_1_1441797186411_13084" class="">if you have any simple way to tell</span></div> <br><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font size="2" face="Arial"> On Monday, July 27, 2015 6:49 AM, delamora <delamora@unam.mx> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv7449270628"><style type="text/css">#yiv7449270628 #yiv7449270628 -- P {margin-top:0;margin-bottom:0;}#yiv7449270628 </style><div dir="ltr">
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<div>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).</div>
<div>So the P structure is 4x larger.</div>
<div>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</div>
<div>So, volume of P reciprocal cell is 1/4</div>
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<div> Pablo<br clear="none">
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<div class="yiv7449270628yqt6036781059" id="yiv7449270628yqtfd58710"><div dir="ltr" id="yiv7449270628divRplyFwdMsg"><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 clear="none">
<b>Enviado:</b> sábado, 25 de julio de 2015 11:58 p. m.<br clear="none">
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br clear="none">
<b>Asunto:</b> Re: [Wien] k-points of doped material</font>
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<div>Yes<br clear="none">
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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