<div dir="ltr">Dear All:<div><br></div><div>I think the problem is that my intermediate file is too large. I have a question here. My simulations domain is large (270Bohr * 80Bohr * 40Bohr or so). First I defined the output format to be 3, namely user defined 3D region for Xcrysden output. Then I defined e1, e2, e3, x0, nx, ny, and nz. The program is supposed to write the ldos at the points:</div><div><br></div><div>rho(i,j,k) = rho( x0 + e1 * (i-1)/nx + e2 * (j-1)/ny + e3 * (k-1)/nz ), i = 1, nx ; j = 1, ny ; k = 1, nz<br></div><div><br></div><div>However it turns out that the program still output the whole domain, which makes the intermediate file very large.</div><div><br></div><div>I will greatly appreciate your help. Thanks !</div><div><br></div><div>Tao</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 9, 2016 at 11:24 PM, Sun Tao <span dir="ltr"><<a href="mailto:taosun.victor@gmail.com" target="_blank">taosun.victor@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear All:<div><br></div><div>I meet with one problem when I was calculating ldos. The intermediate output file was generated, while the final formatted file for visualization is not generated. I got the following error:</div><div><br></div><div><div>At line 84 of file plot_io.f90 (unit = 4, file = 'ldos3.5A-4.5A-3D-6.5')</div><div>Fortran runtime error: End of file</div><div><br></div><div>The input for my ldos calculation is as the following:</div><div><br></div><div><div> &inputpp</div><div> prefix = 'GNR_6monomer'</div><div> outdir='./',</div><div> filplot = 'ldos3.5A-4.5A-3D-6.5'</div><div> plot_num= 10</div><div> emin = -6.5</div><div> emax = -6.4</div><div> /</div><div> &plot</div><div> nfile=1</div><div> filepp(1)='ldos3.5A-4.5A-3D-6.5'</div><div> weight(1)=1.0</div><div> iflag=3</div><div> output_format=3</div><div> fileout='ldos3.5A-4.5A-3D-6.5.XSF'</div><div> e1(1)=0.85, e1(2)=0.0, e1(3)=0.0</div><div> e2(1)=0.0, e2(2)=0.21, e2(3)=0.0</div><div> e3(1)=0.0, e3(2)=0.0, e3(3)=0.007</div><div> x0(1)=0.0, x0(2)=0.00, x0(3)=0.058948255</div><div> nx=100, ny=100, nz=10</div><div> /</div></div><div><br></div><div>The file "ldos3.5A-4.5A-3D-6.5" was generated. but when the pp.x program read in "ldos3.5A-4.5A-3D-6.5" and tried to generate "ldos3.5A-4.5A-3D-6.5.XSF", the error happens. Is my mediated file too large? I have 38880662 lines of data in "ldos3.5A-4.5A-3D-6.5".</div><div><br></div><div>Thanks very much for your help ~</div><span class="HOEnZb"><font color="#888888"><div><br></div><div>Tao</div><div><div><br></div>-- <br><div><div dir="ltr"><div><div><div><font size="2"><span style="font-family:'times new roman',serif">Tao Sun (Victor)<br></span></font></div><font size="2"><span style="font-family:'times new roman',serif">Graduate student<br></span></font></div><font size="2"><span style="font-family:'times new roman',serif">Department of Mechanical Science and Engineering<br></span></font></div><font size="2"><span style="font-family:'times new roman',serif">University of Illinois at Urbana-Champaign (UIUC)</span></font><br></div></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div><div><font size="2"><span style="font-family:times new roman,serif">Tao Sun (Victor)<br></span></font></div><font size="2"><span style="font-family:times new roman,serif">Graduate student<br></span></font></div><font size="2"><span style="font-family:times new roman,serif">Department of Mechanical Science and Engineering<br></span></font></div><font size="2"><span style="font-family:times new roman,serif">University of Illinois at Urbana-Champaign (UIUC)</span></font><br></div></div>
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