<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Oct 16, 2013, at 10:52 AM, Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com">yuewen.fang@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">Dear pwscf users,<div><br></div><div>I have got electrostatic potential, but I want to average the data to make the curve more smoothly like FIG11 in this paper <a href="http://prb.aps.org/abstract/PRB/v71/i23/e235317">http://prb.aps.org/abstract/PRB/v71/i23/e235317</a>. But I haven't found correct definition of average electrostatic potential from web of science up till now. The problem has also troubled me for several days. I put the data of electric potential alone Z in the attachments. If the data was plotted, it would to be a curve like many waves, but I want to get a average one.</div>
<div><br></div><div>Any suggestion is appreciated.</div><div>Thank you in advance.<br><div class="gmail_drive_chip" style="width: 396px; height: 18px; max-height: 18px; background-color: rgb(245, 245, 245); padding: 5px; color: rgb(34, 34, 34); font-family: arial; font-style: normal; font-weight: bold; font-size: 13px; border: 1px solid rgb(221, 221, 221); position: static; z-index: auto; ">
<a href="https://docs.google.com/file/d/0Bw0YC_vb-zl4RV9rSXZqRHNYc00/edit?usp=drive_web" target="_blank" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%"><img style="vertical-align: bottom; border: none;" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="color:#15c;text-decoration:none;vertical-align:bottom">potential-pw.txt</span></a></div>
</div><div><br clear="all"><div><br></div>-- <br><div dir="ltr">------------------------------------------------------------------------------------------------------------<div>Yue-Wen FANG, PhD candidate<br><div><a href="http://clpm.ecnu.edu.cn/" style="font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)" target="_blank">Key Laboratory of Polar Materials and Devices, Ministry of Education</a><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="http://english.ecnu.edu.cn/" target="_blank">East China Normal University </a></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">
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</div></div></blockquote><br></div><div>You can perform a planar average, which provides, for example in the case of a surface slab,</div><div>the potential as a function of the coordinate in the direction normal to the surface itself.</div><div>Of course, such a "microscopic average", say V(z), contains oscillations related with the atomistic structure</div><div>of your system.</div><div><br></div><div>The "smooth" average you want to build is instead a "macroscopic" average of V(z), which means obtaining</div><div>a new function V'(z) where the oscillations are smoothed out when you choose a window for macroscopic average</div><div>whose size is comparable with the plane distances.</div><div>There are lot of papers describing this average procedure, e.g. PRL 61, 734 (1988); PRB 44, 5572 (1991);</div><div>J. Vac. Sci. Technol. B 10, 1744 (1992); PRB 76, 035430 2007 ; ….</div><div><br></div><div>See espresso-5.0.2/PP/src/average.f90 for the numerical implementation of such an average procedure</div><div>within Quantum-ESPRESSO.</div><div><br></div><div>Giovanni</div><br><div apple-content-edited="true">
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