[QE-users] plotband.x error
Lorenzo Paulatto
paulatz at gmail.com
Sat Sep 18 14:16:48 CEST 2021
Dear Venkatesh,
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.
Regards
--
Lorenzo Paulatto
On Fri, Sep 17, 2021, 18:53 venky ch <chvenkateshphy at gmail.com> wrote:
> Dear Prof. Paolo and QE users,
>
> 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.
>
> Although it seems to work fine, there is an error at the output file as
> given below,
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine plotband (1):
> too many lines
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I have searched an earlier QE mailing list saying about change of "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
>
> =========
>
> K_POINTS crystal_b
> 8
> 0.0000000000 0.0000000000 0.0000000000 50
> 0.5000000000 0.0000000000 0.0000000000 50
> 0.3333333333 0.3333333333 0.0000000000 50
> 0.0000000000 0.0000000000 0.0000000000 50
> 0.0000000000 0.0000000000 0.5000000000 50
> 0.5000000000 0.0000000000 0.5000000000 50
> 0.3333333333 0.3333333333 0.5000000000 50
> 0.0000000000 0.0000000000 0.0000000000 50
>
> ============
>
> Kindly let me know what is wrong here. My plotband.out is given as below
>
> ==========
>
> Input file > Reading 13 bands at 351 k-points
> Range: -66.7920 -6.1370eV Emin, Emax > high-symmetry point: 0.0000
> 0.0000 0.0000 x coordinate 0.0000
> high-symmetry point: 0.5102 0.2945 0.0000 x coordinate 0.5891
> high-symmetry point: 0.3401 0.5891 0.0000 x coordinate 0.9292
> high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.6094
> high-symmetry point: 0.0000 0.0000 0.0536 x coordinate 1.6630
> high-symmetry point: 0.0102 0.0059 0.0536 x coordinate 1.6630
> high-symmetry point: 0.0204 0.0118 0.0536 x coordinate 1.6630
> high-symmetry point: 0.0306 0.0177 0.0536 x coordinate 1.6630
> high-symmetry point: 0.0408 0.0236 0.0536 x coordinate 1.6630
> high-symmetry point: 0.0510 0.0295 0.0536 x coordinate 1.6630
> high-symmetry point: 0.0612 0.0353 0.0536 x coordinate 1.6630
> high-symmetry point: 0.0714 0.0412 0.0536 x coordinate 1.6630
> high-symmetry point: 0.0816 0.0471 0.0536 x coordinate 1.6630
> high-symmetry point: 0.0918 0.0530 0.0536 x coordinate 1.6630
> high-symmetry point: 0.1020 0.0589 0.0536 x coordinate 1.6630
> high-symmetry point: 0.1122 0.0648 0.0536 x coordinate 1.6630
> high-symmetry point: 0.1224 0.0707 0.0536 x coordinate 1.6630
> high-symmetry point: 0.1326 0.0766 0.0536 x coordinate 1.6630
> high-symmetry point: 0.1428 0.0825 0.0536 x coordinate 1.6630
> high-symmetry point: 0.1531 0.0884 0.0536 x coordinate 1.6630
> high-symmetry point: 0.1633 0.0943 0.0536 x coordinate 1.6630
> high-symmetry point: 0.1735 0.1001 0.0536 x coordinate 1.6630
> high-symmetry point: 0.1837 0.1060 0.0536 x coordinate 1.6630
> high-symmetry point: 0.1939 0.1119 0.0536 x coordinate 1.6630
> high-symmetry point: 0.2041 0.1178 0.0536 x coordinate 1.6630
> high-symmetry point: 0.2143 0.1237 0.0536 x coordinate 1.6630
> high-symmetry point: 0.2245 0.1296 0.0536 x coordinate 1.6630
> high-symmetry point: 0.2347 0.1355 0.0536 x coordinate 1.6630
> high-symmetry point: 0.2449 0.1414 0.0536 x coordinate 1.6630
> high-symmetry point: 0.2551 0.1473 0.0536 x coordinate 1.6630
> high-symmetry point: 0.2653 0.1532 0.0536 x coordinate 1.6630
> high-symmetry point: 0.2755 0.1591 0.0536 x coordinate 1.6630
> high-symmetry point: 0.2857 0.1649 0.0536 x coordinate 1.6630
> high-symmetry point: 0.2959 0.1708 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3061 0.1767 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3163 0.1826 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3265 0.1885 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3367 0.1944 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3469 0.2003 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3571 0.2062 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3673 0.2121 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3775 0.2180 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3877 0.2239 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3979 0.2297 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4081 0.2356 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4183 0.2415 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4285 0.2474 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4387 0.2533 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4489 0.2592 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4591 0.2651 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4694 0.2710 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4796 0.2769 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4898 0.2828 0.0536 x coordinate 1.6630
> high-symmetry point: 0.5000 0.2887 0.0536 x coordinate 1.6630
> high-symmetry point: 0.5102 0.2945 0.0536 x coordinate 1.6630
> high-symmetry point: 0.5068 0.3004 0.0536 x coordinate 1.6630
> high-symmetry point: 0.5034 0.3063 0.0536 x coordinate 1.6630
> high-symmetry point: 0.5000 0.3122 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4966 0.3181 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4932 0.3240 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4898 0.3299 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4864 0.3358 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4830 0.3417 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4796 0.3476 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4762 0.3535 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4728 0.3593 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4694 0.3652 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4660 0.3711 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4626 0.3770 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4591 0.3829 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4557 0.3888 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4523 0.3947 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4489 0.4006 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4455 0.4065 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4421 0.4124 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4387 0.4183 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4353 0.4241 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4319 0.4300 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4285 0.4359 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4251 0.4418 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4217 0.4477 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4183 0.4536 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4149 0.4595 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4115 0.4654 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4081 0.4713 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4047 0.4772 0.0536 x coordinate 1.6630
> high-symmetry point: 0.4013 0.4831 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3979 0.4889 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3945 0.4948 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3911 0.5007 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3877 0.5066 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3843 0.5125 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3809 0.5184 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3775 0.5243 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3741 0.5302 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3707 0.5361 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3673 0.5420 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3639 0.5479 0.0536 x coordinate 1.6630
> high-symmetry point: 0.3605 0.5537 0.0536 x coordinate 1.6630
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine plotband (1):
> too many lines
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
> Thanks
>
> venkatesh
> IAP department
> IISc Bangalore
>
>
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