<div dir="rtl"><div dir="ltr">Dear all,</div><div dir="ltr"><br></div><div dir="ltr">I am studying a double perovskite band structure under a trigonal crystal system (ibrav = 5), the Brillouin zone sampling has been performed using this path:</div><div dir="ltr"><br></div><div dir="ltr"><div dir="ltr">K_POINTS tpiba_b</div><div dir="ltr">11</div><div dir="ltr">gG 25</div><div dir="ltr">L  25</div><div dir="ltr">B1 1</div><div dir="ltr">B  25</div><div dir="ltr">Z  25</div><div dir="ltr">gG 25</div><div dir="ltr">X  1</div><div dir="ltr">Q 25</div><div dir="ltr">F 25</div><div dir="ltr">P1 25</div><div dir="ltr">Z  1</div><div dir="ltr">L  25</div><div dir="ltr">P 1</div><div dir="ltr"><br></div><div>all calculations run well, till the stage of the extraction of bands using bands.x, I got this error while plot_2D = .true.</div><div><br></div><div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     Error in routine punch_band_2d (1):</div><div>     Problems with k points</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>     stopping ...</div></div><div><br></div><div>The problem disappear when plot_2D = .false..</div><div><br></div><div>This error has been already posted in a previous thread, Prof Paolo suggested to check these conditions (from bands.f90) :</div><div><br></div><div><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px">!  This routine opens a file for each band and writes on output
!  kx, ky, energy,
!  kx, ky, energy
!  .., .., ..
!  where kx and ky are proportional to the length
!  of the vectors k_1 and k_2 specified in the input of the 2d plot.
!
!  The k points are supposed to be in the form
!  xk(i,j) = xk_0 + dkx *(i-1) + dky * (j-1)      1<i<n1, 1<j<n2
!
!  kx(i,j) = (i-1) |dkx|
!  ky(i,j) = (j-1) |dky|
<br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px">I can't check since i don't understand well what they are.</pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px">Any thoughts or hints are welcomed.</pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><span style="font-family:arial,sans-serif;line-height:normal;color:rgb(34,34,34);background-color:transparent">Youssef Aharbil, </span></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><span style="font-family:arial,sans-serif;line-height:normal;color:rgb(34,34,34)">Laboratory of Physics and Chemistry of Materials</span></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><span style="font-family:arial,sans-serif;line-height:normal;color:rgb(34,34,34)">Faculty of sciences Ben msik, Casablanca</span></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><span style="font-family:arial,sans-serif;line-height:normal;color:rgb(34,34,34)">Morocco</span></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><div class="" tabindex="-1" style="outline:none;color:rgb(34,34,34);font-family:arial,sans-serif;font-size:medium;line-height:normal;white-space:normal"><div class="" style="margin-bottom:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-radius:0px;float:right;width:1360px"><div class="" style="padding-top:0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-bottom-color:rgb(216,216,216);border-top-color:rgb(216,216,216);border-radius:0px;margin-bottom:0px;margin-right:0px;margin-left:0px"><div id=":1b2"><div class="" style="padding-bottom:20px;padding-right:8px"><div class=""><div class=""></div></div></div></div></div></div></div></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><br></pre></div></div></div>