<div dir="ltr"><div dir="ltr"><div>This is what the header of average.f90 says:</div><div><br></div><div> ! Compute planar and macroscopic averages of a quantity (e.g. charge)<br> ! in real space on a 3D FFT mesh. The quantity is read from a file<br> ! produced by "pp.x", or from multiple files as follows:<br> ! Q(i,j,k) = \sum_n w_n q_n(i,j,k)<br> ! where q_n is the quantity for file n, w_n is a user-supplied weight<br> ! The planar average is defined as<br> ! p(k) = \sum_{i=1}^{N_1} \sum_{j=1}^{N_2} Q(i,j,k) / (N_1 N_2)<br> ! along direction 3, and the like for directions 1 and 2;<br> ! N_1, N_2, N_3 are the three dimensions of the 3D FFT.<br> ! Note that if Q is a charge density whose integral is Z_v:<br> ! Z_v = \int p(z) dV = \sum_k p(k) \Omega/N_3<br> ! where \Omega is the size of the unit cell (or supercell)<br> ! The planar average is then interpolated on the specified number<br> ! of points supplied in input and written to file "avg.dat"<br> ! The macroscopic average is defined as<br> ! m(z) = \int_z^{z+a} p(z) dz<br> ! where a is the size of the window (supplied in input)<br></div><div><br></div><div>If it doesn't correspond to reality, please report <br></div><div><br></div><div>Paolo<br></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Fri, Oct 26, 2018 at 3:31 AM Dingfu Shao <<a href="mailto:dingfu.shao@gmail.com">dingfu.shao@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear QE developers and users:</div><div><br></div><div>I am wondering what should be the unit of the planar average data got from the average.x</div><div><br></div><div> 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><br></div><div>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"> 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"> 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">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"> 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"> </span></span></div><div><br></div><div>Can you help me about it? Thank you very much!</div><div><br></div><div>Best,</div><div><br></div><div>Ding-Fu</div><div><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><br></div><div><br></div><div><br clear="all"></div><div><div class="m_1663447474896378667gmail_signature" dir="ltr"><div dir="ltr"><div><span style="border-collapse:collapse"><p style="margin:0cm 0cm 0pt;color:rgb(192,192,192);font-family:Verdana"><span style="color:blue;font-size:12pt"><strong>Ding-Fu Shao, Ph. D.</strong></span></p><p style="margin:0cm 0cm 0pt"><strong><font color="#0000ff" face="Verdana"><span style="font-size:16px">Department of Physics and Astronomy, University of Nebraska-Lincoln</span></font><br></strong></p><p style="margin:0cm 0cm 0pt"><font color="#0000ff" style="font-family:Verdana"><span style="font-size:16px"><b>Lincoln, NE </b></span></font><font color="#0000ff" face="Verdana"><span style="font-size:16px"><b>68588-0299</b></span></font></p><p style="margin:0cm 0cm 0pt;color:rgb(192,192,192);font-family:Verdana"><b><span style="color:blue;font-size:12pt"><span style="color:rgb(192,192,192);font-size:small;font-weight:normal"><b><span style="color:blue;font-size:12pt">Email: </span></b><span style="color:blue;font-size:12pt"><span style="text-decoration:none"><font color="#0000ff"><a href="mailto:dingfu.shao@gmail.com" target="_blank"><b>dingfu.shao@gmail.com</b></a></font></span></span></span></span></b></p></span></div></div></div></div></div></div></div></div></div></div></div></div></div>
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