<div dir="auto"><div>Dear Venkatesh,</div><div dir="auto">Do you really need to use plotbands? The bands.x code produces an output file (bands.dat.gnu) that can be plotted directly. You may want to use plotbands to resolve the bands crossing, but it is not essential. You can also copy the output files of bands.x (bands.dat and bands.rap.dat) to your pie computer and run plotbands.x locally, as it only takes a few seconds to execute.</div><div dir="auto"><br></div><div dir="auto">Regards<br><br><div data-smartmail="gmail_signature" dir="auto">-- <br>Lorenzo Paulatto</div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Fri, Sep 17, 2021, 18:53 venky ch <<a href="mailto:chvenkateshphy@gmail.com">chvenkateshphy@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Prof. Paolo and QE users,</div><div><br></div><div>Sorry to trouble you. The Cray system here doesn't allow the visualization tool to run at the terminal and again, I have noticed that "plotband.x" must run only using a single core. Therefore, I have submitted a job script to run the "plotband.x" using a single core. </div><div><br></div><div>Although it seems to work fine, there is an error at the output file as given below,</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine plotband (1):<br> too many lines <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><br></div><div>I have searched an earlier QE mailing list saying about change of <span style="color:rgb(0,0,0);white-space:pre-wrap">"max_lines" value and re-compile. But in my input file at the band, I have used only 8 symmetrical k-points as given below</span></div><div><span style="color:rgb(0,0,0);white-space:pre-wrap"><br></span></div><div><span style="color:rgb(0,0,0);white-space:pre-wrap">=========</span></div><div><span style="color:rgb(0,0,0);white-space:pre-wrap"><br></span></div><div> K_POINTS crystal_b<br>8<br>0.0000000000 0.0000000000 0.0000000000 50<br>0.5000000000 0.0000000000 0.0000000000 50<br>0.3333333333 0.3333333333 0.0000000000 50<br>0.0000000000 0.0000000000 0.0000000000 50<br>0.0000000000 0.0000000000 0.5000000000 50<br>0.5000000000 0.0000000000 0.5000000000 50<br>0.3333333333 0.3333333333 0.5000000000 50<br>0.0000000000 0.0000000000 0.0000000000 50<br></div><div><br></div><div>============</div><div><br></div><div>Kindly let me know what is wrong here. My plotband.out is given as below</div><div><br></div><div>==========</div><div><br></div><div> Input file > Reading 13 bands at 351 k-points<br>Range: -66.7920 -6.1370eV Emin, Emax > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000<br>high-symmetry point: 0.5102 0.2945 0.0000 x coordinate 0.5891<br>high-symmetry point: 0.3401 0.5891 0.0000 x coordinate 0.9292<br>high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.6094<br>high-symmetry point: 0.0000 0.0000 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.0102 0.0059 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.0204 0.0118 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.0306 0.0177 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.0408 0.0236 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.0510 0.0295 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.0612 0.0353 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.0714 0.0412 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.0816 0.0471 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.0918 0.0530 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.1020 0.0589 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.1122 0.0648 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.1224 0.0707 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.1326 0.0766 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.1428 0.0825 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.1531 0.0884 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.1633 0.0943 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.1735 0.1001 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.1837 0.1060 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.1939 0.1119 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.2041 0.1178 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.2143 0.1237 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.2245 0.1296 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.2347 0.1355 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.2449 0.1414 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.2551 0.1473 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.2653 0.1532 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.2755 0.1591 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.2857 0.1649 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.2959 0.1708 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3061 0.1767 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3163 0.1826 0.0536 x coordinate 1.6630<br></div><div>high-symmetry point: 0.3265 0.1885 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3367 0.1944 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3469 0.2003 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3571 0.2062 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3673 0.2121 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3775 0.2180 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3877 0.2239 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3979 0.2297 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4081 0.2356 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4183 0.2415 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4285 0.2474 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4387 0.2533 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4489 0.2592 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4591 0.2651 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4694 0.2710 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4796 0.2769 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4898 0.2828 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.5000 0.2887 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.5102 0.2945 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.5068 0.3004 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.5034 0.3063 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.5000 0.3122 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4966 0.3181 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4932 0.3240 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4898 0.3299 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4864 0.3358 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4830 0.3417 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4796 0.3476 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4762 0.3535 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4728 0.3593 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4694 0.3652 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4660 0.3711 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4626 0.3770 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4591 0.3829 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4557 0.3888 0.0536 x coordinate 1.6630<br></div><div>high-symmetry point: 0.4523 0.3947 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4489 0.4006 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4455 0.4065 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4421 0.4124 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4387 0.4183 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4353 0.4241 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4319 0.4300 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4285 0.4359 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4251 0.4418 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4217 0.4477 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4183 0.4536 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4149 0.4595 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4115 0.4654 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4081 0.4713 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4047 0.4772 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.4013 0.4831 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3979 0.4889 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3945 0.4948 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3911 0.5007 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3877 0.5066 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3843 0.5125 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3809 0.5184 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3775 0.5243 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3741 0.5302 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3707 0.5361 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3673 0.5420 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3639 0.5479 0.0536 x coordinate 1.6630<br>high-symmetry point: 0.3605 0.5537 0.0536 x coordinate 1.6630<br></div><div><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine plotband (1):<br> too many lines<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br></div><div><br></div><div>Thanks</div><div><br></div><div>venkatesh</div><div>IAP department</div><div>IISc Bangalore</div><div><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br></blockquote></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div></div></div>