<div dir="ltr"><div>The "true" file name in CP is "outdir"/"prefix"_"ndw", where ndw is a number specified in input (62 in your case). See CPV/example/Restart_example/<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Apr 30, 2016 at 6:02 PM, Eduardo Cisternas <span dir="ltr"><<a href="mailto:eduardo.cisternas@ufrontera.cl" target="_blank">eduardo.cisternas@ufrontera.cl</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"><span style="font-size:13px">Dear QE users:</span><div style="font-size:13px"><br></div><div style="font-size:13px">I have performed Car-Parrinello calculations in QE v5.1.1 for thiols over Au111</div><div style="font-size:13px">surface. The first part of control section of the input file is:</div><div style="font-size:13px"><br></div><div style="font-size:13px">+++++++++++++++++++++++++++++++++++++++++</div><div style="font-size:13px"><p style="margin:0px;font-size:12px;font-family:Courier">&control</p><p style="margin:0px;font-size:12px;font-family:Courier"> title = 'd2tiofeno_b0',</p><p style="margin:0px;font-size:12px;font-family:Courier"> calculation = 'cp',</p><p style="margin:0px;font-size:12px;font-family:Courier"> disk_io = 'high'</p><p style="margin:0px;font-size:12px;font-family:Courier"> pseudo_dir = '/home/ecisternas/pseudos'</p><p style="margin:0px;font-size:12px;font-family:Courier"> restart_mode = 'restart',</p><p style="margin:0px;font-size:12px;font-family:Courier"> ndr = 61,</p><p style="margin:0px;font-size:12px;font-family:Courier"> ndw = 62,</p><p style="margin:0px;font-size:12px;font-family:Courier"> nstep = 20,</p></div><div style="font-size:13px">...</div><div style="font-size:13px">+++++++++++++++++++++++++++++++++++++++++<br></div><div style="font-size:13px"><br></div><div style="font-size:13px">and it was launched from directory: </div><div style="font-size:13px"><br></div><div style="font-size:13px">/home/ecisternas/2015/d2tiofeno_b0<br></div><div style="font-size:13px"><br></div><div style="font-size:13px">The job were completed satisfactorily in a cluster.<br></div><div style="font-size:13px"><br></div><div style="font-size:13px">However, when I try to compute the charge density using post-processing (pp.x)</div><div style="font-size:13px">with the input file:</div><div style="font-size:13px"><br></div><div style="font-size:13px">+++++++++++++++++++++++++++++++++++++++++<br></div><div style="font-size:13px"><div>&inputpp</div><div> prefix = 'd2tiofeno_b0'</div><div> filplot = 'd2tio.charge'</div><div> outdir = '/home/ecisternas/2015/d2tiofeno_b0/'</div><div> plot_num = 0,</div><div> /</div><div> &plot</div><div> nfile = 1,</div><div> filepp(1) = 'd2tio.charge',</div><div> iflag = 3,</div><div> output_format = 6,</div><div> e1(1) = 1.0, e1(2) = 0.0, e1(3) = 0.0,</div><div> e2(1) = 0.0, e2(2) = 1.0, e2(3) = 0.0,</div><div> e3(1) = 0.0, e3(2) = 0.0, e3(3) = 1.0,</div><div> x0(1) = 0.0, x0(2) = 0.0, x0(3) = 0.0,</div><div> nx = 40, ny=40, nz=40,</div><div> fileout='d2tio.charge001.dat'</div></div><div style="font-size:13px">+++++++++++++++++++++++++++++++++++++++++<br></div><div style="font-size:13px"><br></div><div style="font-size:13px">I`ve got the error:</div><div style="font-size:13px"><br></div><div style="font-size:13px"><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> task # 1</div><div> from pw_readfile : error # 1</div><div> error opening xml data file</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div style="font-size:13px"><br></div><div style="font-size:13px">I will thank enormously any help with this problem.</div><div style="font-size:13px"><br></div><div style="font-size:13px">Best regards,<br></div><div style="font-size:13px"><img src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div><span class="HOEnZb"><font color="#888888"><div><br></div>-- <br><div><div dir="ltr"><div><div dir="ltr"><div><div><div><br><b>Dr. Eduardo Cisternas</b><br></div>Assistant Professor</div><div>Physics Department</div>Universidad de La Frontera<br></div><div><b>Temuco - CHILE<br></b><br></div>F: +56 - 45 - 232 52 46<br><div><div><br></div></div></div></div></div></div>
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