<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Thanks for this wonderful information and suggestions.<br><br>Adetunji Bamidele Ibrahim<br>
M.Sc/Ph.D Student,<br>
Department of physics,<br>
University of Agriculture,<br>
Abeokuta, Ogun State,<br>
Nigeria.<br><br>--- On <b>Fri, 6/10/11, GAO Zhe <i><flux_ray12@163.com></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: GAO Zhe <flux_ray12@163.com><br>Subject: Re: [Pw_forum] how to get fermi energy for semiconductor in pwscf calculation<br>To: "PWSCF Forum" <pw_forum@pwscf.org><br>Date: Friday, June 10, 2011, 12:20 AM<br><br><div id="yiv1127998712">You should choose smearing method depends on your knowledge and system you are calculating. In PWscf, there are four kinds of smearing: gaussian, mp, mv and fermi-dirac. For the parameter degauss, you'd better test it like cut-off/k-points convergence test.<br>More information, please read this slide show: http://quantum-espresso.org/wiki/images/9/97/Ucsb_sn_lec1.pdf<br><div></div><br>At 2011-06-10 15:07:34，"bamidele ibrahim" <bamideleibrahim@yahoo.com> wrote:<br> <blockquote
id="yiv1127998712isReplyContent" style="padding-left: 1ex; margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204);"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top">Thanks for that information. But, using occupations='smearing' , what should the smearing='???' be. also, how do i get the degauss='??' value.<br><br>--- On <b>Thu, 6/9/11, GAO Zhe <i><<a rel="nofollow" ymailto="mailto:flux_ray12@163.com" target="_blank" href="/mc/compose?to=flux_ray12@163.com">flux_ray12@163.com</a>></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: GAO Zhe <<a rel="nofollow" ymailto="mailto:flux_ray12@163.com" target="_blank" href="/mc/compose?to=flux_ray12@163.com">flux_ray12@163.com</a>><br>Subject: Re: [Pw_forum] how to get fermi energy for semiconductor in pwscf calculation<br>To: "PWSCF Forum" <<a rel="nofollow"
ymailto="mailto:pw_forum@pwscf.org" target="_blank" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Date: Thursday, June 9, 2011, 11:16 PM<br><br><div id="yiv1127998712">You can try to use smearing in scf calculation by adding occupations='smearing' in &system namelist.<br><div></div><br>At 2011-06-10 13:31:45，"bamidele ibrahim" <<a rel="nofollow" ymailto="mailto:bamideleibrahim@yahoo.com" target="_blank" href="/mc/compose?to=bamideleibrahim@yahoo.com">bamideleibrahim@yahoo.com</a>> wrote:<br> <blockquote id="yiv1127998712isReplyContent" style="padding-left: 1ex; margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204);"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top">dear all,<br><br> I am working on some semiconductor materials, i want to plot there band structure. After running the scf,nscf and band calculations. To plot the band
structure, i was asked by the plotband.x to input the value of fermi energy which i don't have. Please, kindly assist me with this problem if anybody have an idea of what to do. <br></td></tr></tbody></table></blockquote><br><br><span title="neteasefooter"><span id="yiv1127998712netease_mail_footer"></span></span></div><br>-----Inline Attachment Follows-----<br><br><div class="yiv1127998712plainMail">_______________________________________________<br>Pw_forum mailing list<br><a rel="nofollow">Pw_forum@pwscf.org</a><br><a rel="nofollow" target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></div></blockquote></td></tr></tbody></table></blockquote><br><br><span title="neteasefooter"><span id="yiv1127998712netease_mail_footer"></span></span></div><br>-----Inline Attachment Follows-----<br><br><div class="plainMail">_______________________________________________<br>Pw_forum
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