<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Ding-Fu,<div class=""><br class=""></div><div class="">as far as I remember there is a surface factor that you need to adjust units.</div><div class=""><br class=""></div><div class="">For sure on the ascissa axis the coordinate is in bohr.</div><div class=""><br class=""></div><div class="">The planar average give you back a quantity with the same units as the averaged quantity</div><div class="">(e.g. if you star from charge density in electrons/bohr^3 you get an averaged electron density in electrons/bohr^3),</div><div class="">being defined as (let us suppose that you average in the plane defined by a1 and a2 vectors):</div><div class=""><br class=""></div><div class="">rho_avg(z) = ( 1 / S ) * integral( dx dy rho(x,y,z) )</div><div class=""><br class=""></div><div class="">That means that if you perform </div><div class=""> integral( dz rho_avg(z) )</div><div class="">you get </div><div class="">number of electrons / S</div><div class=""><br class=""></div><div class="">If you need number of electrons than just multiply by S with</div><div class="">S = cross_product( a1, a2 )</div><div class="">(in bohr^2)</div><div class=""><br class=""></div><div class="">Just try, better if you do it with the total charge density, to check if the integral returns you</div><div class="">the number of electrons.</div><div class=""><br class=""></div><div class="">I’m sorry but I cannot check directly if I remember correctly at the moment, but</div><div class="">this should work.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> <a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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<div><br class=""><blockquote type="cite" class=""><div class="">On 26 Oct 2018, at 03:31, Dingfu Shao <<a href="mailto:dingfu.shao@gmail.com" class="">dingfu.shao@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div class="">Dear QE developers and users:</div><div class=""><br class=""></div><div class="">I am wondering what should be the unit of the planar average data got from the average.x</div><div class=""><br class=""></div><div class=""> I am calculating the planar average of charge density within a energy window. What I did is firstly using pp to get the integrated local density of states (ILDOS) of that energy window with plot_num=10, then using average.x to get the planar average. </div><div class=""><br class=""></div><div class="">In this case, what is the unit of the second column (say, rho(z)) of the output file? I thought since the DOS has a unit of states/eV, the integration of DOS within a energy window should get some states or electrons. Then the unit of<span style="font:400 13.33px/19.99px Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent" class=""> rho(z)</span> should be electron/bohr. But seems it is not. In my case the energy window I concerned contains one electron, However, if I directly integrate <span style="font:400 13.33px/19.99px Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent" class=""> rho(z)</span>, I can only get a very small value. If I assume the unit is <span style="font:400 13.33px/19.99px Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent" class="">electron/(bohr^3), the integretion of <span style="font:400 13.33px/19.99px Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent" class=""> rho(z)*A is also smaller than one (here A is the area of xy plane). </span><span style="font:400 13.33px/19.99px Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent" class=""> </span></span></div><div class=""><br class=""></div><div class="">Can you help me about it? Thank you very much!</div><div class=""><br class=""></div><div class="">Best,</div><div class=""><br class=""></div><div class="">Ding-Fu</div><div class=""><b class=""></b><i class=""></i><u class=""></u><sub class=""></sub><sup class=""></sup><strike class=""></strike><b class=""></b><i class=""></i><u class=""></u><sub class=""></sub><sup class=""></sup><strike class=""></strike><b class=""></b><i class=""></i><u class=""></u><sub class=""></sub><sup class=""></sup><strike class=""></strike><br class=""></div><div class=""><br class=""></div><div class=""><br clear="all" class=""></div><div class=""><div class="gmail_signature" dir="ltr"><div dir="ltr" class=""><div class=""><span style="border-collapse:collapse" class=""><div style="margin: 0cm 0cm 0pt; color: rgb(192, 192, 192); font-family: Verdana;" class=""><span style="color:blue;font-size:12pt" class=""><strong class="">Ding-Fu Shao, Ph. D.</strong></span></div><div style="margin: 0cm 0cm 0pt;" class=""><strong class=""><font color="#0000ff" face="Verdana" class=""><span style="font-size:16px" class="">Department of Physics and Astronomy, University of Nebraska-Lincoln</span></font><br class=""></strong></div><div style="margin: 0cm 0cm 0pt;" class=""><font color="#0000ff" style="font-family:Verdana" class=""><span style="font-size:16px" class=""><b class="">Lincoln, NE </b></span></font><font color="#0000ff" face="Verdana" class=""><span style="font-size:16px" class=""><b class="">68588-0299</b></span></font></div><div style="margin: 0cm 0cm 0pt; color: rgb(192, 192, 192); font-family: Verdana;" class=""><b class=""><span style="color:blue;font-size:12pt" class=""><span style="color:rgb(192,192,192);font-size:small;font-weight:normal" class=""><b class=""><span style="color:blue;font-size:12pt" class="">Email: </span></b><span style="color:blue;font-size:12pt" class=""><span style="text-decoration:none" class=""><font color="#0000ff" class=""><a href="mailto:dingfu.shao@gmail.com" target="_blank" class=""><b class="">dingfu.shao@gmail.com</b></a></font></span></span></span></span></b></div></span></div></div></div></div></div></div></div></div></div></div></div></div></div>
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