<div dir="ltr">Dear QE users:<div><br></div><div>I have performed Car-Parrinello calculations in QE v5.1.1 for thiols over Au111</div><div>surface. The first part of control section of the input file is:</div><div><br></div><div>+++++++++++++++++++++++++++++++++++++++++</div><div><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><p style="margin:0px;font-size:12px;font-family:Courier"> iprint = 2,</p><p style="margin:0px;font-size:12px;font-family:Courier"> isave = 2,</p><p style="margin:0px;font-size:12px;font-family:Courier"> tstress = .TRUE.,</p><p style="margin:0px;font-size:12px;font-family:Courier"> tprnfor = .TRUE.,</p><p style="margin:0px;font-size:12px;font-family:Courier"> saverho = .TRUE.,</p><p style="margin:0px;font-size:12px;font-family:Courier"> dt = 2.0d0,</p><p style="margin:0px;font-size:12px;font-family:Courier"> etot_conv_thr = 1.d-6,</p><p style="margin:0px;font-size:12px;font-family:Courier"> ekin_conv_thr = 1.d-5,</p><p style="margin:0px;font-size:12px;font-family:Courier">! forc_conv_thr = 1.d-5,</p><p style="margin:0px;font-size:12px;font-family:Courier"> prefix = 'd2tiofeno_b0'</p><p style="margin:0px;font-size:12px;font-family:Courier"> verbosity = 'medium'</p></div><div><br></div><div>+++++++++++++++++++++++++++++++++++++++++<br></div><div><br></div><div>and it was launched from directory: </div><div><br></div><div>/home/ecisternas/2015/d2tiofeno_b0<br></div><div><br></div><div>The job were completed satisfactorily in a cluster.<br></div><div><br></div><div>However, when I try to compute the charge density using post-processing (pp.x)</div><div>with the input file </div><div><br></div><div>+++++++++++++++++++++++++++++++++++++++++<br></div><div><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>+++++++++++++++++++++++++++++++++++++++++<br></div><div><br></div><div>I`ve got the error:</div><div><br></div><div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> task # 1</div><div> from pw_readfile : error # 1</div><div> error opening xml data file</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div>I will thank enormously any help with this problem.</div><div><br></div><div>Best regards,<br></div><div><div><img src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"><br></div></div><br><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div style="font-size:13px"><div><div><div><font color="#000000"><b>Dr. Eduardo Cisternas Jara</b><br></font></div><font color="#000000">Assistant Profesor<br></font></div><font color="#000000">Physics Department </font></div><font color="#000000">Universidad de La Frontera<br></font></div><div style="font-size:13px"><font color="#000000"><b>Temuco - CHILE<br></b><br></font></div><font color="#000000"><span style="font-size:13px">F: +56 - 45 - 232 52 46</span><br></font></div></div></div><div><div><br></div></div></div></div></div></div>
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