<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hello All,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">I was trying to perform epsilon.x calculations in case of anatase TiO2 (QE 6.1). The SCF calculations went well (I did not use automatic k-points as suggested in the manual). But when I performed epsilon.x i go the following error,</div><div class="gmail_default"><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">     Error in routine pw_readfile (1):</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">     error opening xml data file</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">     stopping ...</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^$</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Here is my input data for epsilon.x, </div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><div class="gmail_default">&inputpp</div><div class="gmail_default">    outdir='/work/mhegde/tmp_hy/'</div><div class="gmail_default">    prefix='tioan'</div><div class="gmail_default">    calculation='eps'</div><div class="gmail_default"> /</div><div class="gmail_default"> &energy_grid</div><div class="gmail_default">    smeartype='gauss'</div><div class="gmail_default">    intersmear=0.136d0</div><div class="gmail_default">    intrasmear=0.0d0</div><div class="gmail_default">    wmax=30.0d0</div><div class="gmail_default">    wmin=0.0d0</div><div class="gmail_default">    nw=600</div><div class="gmail_default">    shift=0.0d0</div><div class="gmail_default"> /</div><div>Thanks and Regards,</div><div>Manu</div></div></div></div>