<div dir="ltr"><div>There is always a small but unavoidable error coming from discretization and truncation in Fourier space. Moreover, atomic charges are computed for the reference atomic configuration used in the pseudopotential generation, which may differ from the neutral one.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Nov 3, 2016 at 1:06 PM, Duy Le <span dir="ltr"><<a href="mailto:ttduyle@gmail.com" target="_blank">ttduyle@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">It should give zero or very close to zero, unless your calculation is not accurate or your grid is not dense enough.</p>
<p dir="ltr">Duy Le<br>
University of Central Florida.</p>
<div class="gmail_quote"><div><div class="h5">On Nov 2, 2016 11:17 AM, "Uri Argaman" <<a href="mailto:argamanu@post.bgu.ac.il" target="_blank">argamanu@post.bgu.ac.il</a>> wrote:<br type="attribution"></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr"><div><div><div><div><div><div>Dear QE experts<br></div>I do a PP calculation to get the charge density minus superposition of atomic densities with the following input:<br> &inputpp<br> prefix = 'ti'<br> outdir = '/home/uriargaman/tmp8086/TMP_<wbr>PLOTDELTARHO/'<br> filplot = 'ti_delta_charge'<br> plot_num= 9<br> /<br> &plot<br> nfile = 1<br> filepp(1) = 'ti_delta_charge'<br> weight(1) = 1.0<br> iflag = 3<br> output_format = 5<br> fileout = 'ti.delta_rho.xsf'<br> e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,<br> e2(1) =0.0, e2(2)=1.0, e2(3) = 0.0,<br> e3(1) =0.0, e3(2)=0.0, e3(3) = 1.0,<br> nx=50, ny=50, nz=50<br></div><div>The most negative value is: -0.008 and the most positive value is: 0.05. In addition, the positive values do not balanced with the negative values (the integral over all space is positive). Why this integral do not vanish?<br></div></div>Thank you very much<br></div>Uri Argaman<br></div>Ben-Gurion University <br></div>Israel<br></div>
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