<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><blockquote type="cite"><div>-----原始邮件----- <br>From: Ajit Vallabhaneni<br>Sent: Tuesday, January 10, 2012 7:38 AM<br>To: PWSCF Forum<br>Subject: [Pw_forum] query on k-points with MP<br><br>Dear users,<br><br> I am doing some scf calculations with K-points specified by the <br>Monkhorst-Pack grid scheme. In the output file, only the k-points in the <br>IBZ are shown. Is there any way i can see all the K-points in the entire BZ? <br>I just want to make sure certain K points are included.<br></div></blockquote><div><br></div>They are not. Only points in the IBZ are actually used, and the sums of the IBZ are then symmetrized with respect to the point group of the system.<div><br><div><div>On Jan 10, 2012, at 5:33 AM, Peter Wang wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>You can give k-points in input file explicitly, that is, you write them one <br>by one. I think this may work.<br></div></blockquote><div><br></div>It will. If you want just to make sure that the code work as you expect (it does, if your expectations are correct), you may want to compare the results produced by k-pt sampling in the IBZ, with those produced by feeding the computer with k-pts over the entire BZ, as Peter Wang suggest ...</div><div><br></div><div>SB</div><div> </div><br><div>
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