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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<b>On Behalf Of </b>ehsan targholi<br>
<b>Sent:</b> 06 February 2014 11:32<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> [Pw_forum] obtain k-point for band structure calculation<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="color:#1F497D">></span>hi <o:p></o:p></p>
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<p class="MsoNormal"><span style="color:#1F497D">></span>Q.E users<o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Helvetica","sans-serif";color:#1F497D">></span><span style="font-family:"Helvetica","sans-serif"">I am trying to calculate band structure of graphene . but i dont know how i can set the k-point for bands calculation's
. <span style="color:#1F497D"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Along which direction bands make sense for grapheme? Obviously not along the vacuum direction! Find the high symmetry points in the grapheme plane and start
from one point and walk to the other with the relevant step and pass them all (Gamma-K-M)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Helvetica","sans-serif";color:#1F497D">></span><span style="font-family:"Helvetica","sans-serif"">i calculate relax cal. with automatic k_point . and<span style="color:#1F497D">
</span>output of this cal. give the k_point in cart. coord . in units 2pi/alat or crystal coord. how i can convert this k_point to
<span style="color:#1F497D">></span>conventional K-point that used in normal input file of pw.x calculation?<span style="color:#1F497D"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">I don’t understand why you want to do this!! Why don’t leave the k_points card same as relax file?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Helvetica","sans-serif";color:#1F497D">></span><span style="font-family:"Helvetica","sans-serif"">output file of relax calculation is attached.</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-family:"Helvetica","sans-serif";color:#1F497D">></span><span style="font-family:"Helvetica","sans-serif"">best regard</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Helvetica","sans-serif";color:#1F497D">></span><span style="font-family:"Helvetica","sans-serif"">ehsan</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Helvetica","sans-serif";color:#1F497D">></span><span style="font-family:"Helvetica","sans-serif"">graduate student of iust</span><o:p></o:p></p>
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