[QE-users] plotband.x error

venky ch chvenkateshphy at gmail.com
Sat Sep 18 18:37:25 CEST 2021


Dear  Lorenzo  and QE users,

 As you suggested I have executed "plotbands.x" locally, but it leads to an
error saying "too many lines". Will you please check my band.in
(particularly about the K-path selection) & plotband.in files

=========== error =========
     Input file > Reading   13 bands at    351 k-points
Range:  -66.7910   -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
.
.
.
.
.
.

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine plotband (1):
     too many lines
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
=================================


======== band.in =====
 &control
    calculation = 'bands'
    restart_mode='from_scratch'
    prefix='MoS2_mono'
    tprnfor = .true.
    tstress = .true.
    verbosity='high'
    outdir = './out/'
    !max_seconds = 3400
    pseudo_dir = '.'
 /

 &system
  ibrav = 0
  celldm(1) = 6.02883
  nat = 3
  ntyp = 2
    ecutwfc = 50,
    ecutrho = 500,
   !occupations = 'tetrahedra'
  vdw_corr = 'grimme-d2'
    assume_isolated = '2D'
 /

 &electrons
    mixing_beta = 0.5,
    conv_thr =  1.0d-8,
 /
&ions
    ion_dynamics = 'bfgs'
/

&cell
    cell_dynamics = 'bfgs'
    cell_dofree = '2Dxy'
/

 CELL_PARAMETERS {alat}
   0.980073848  -0.000000000   0.000000000
  -0.490036924   0.848768850   0.000000000
   0.000000000   0.000000000   9.327594097

 ATOMIC_SPECIES
  Mo   95.96000  Mo.pz-spn-rrkjus_psl.0.2.UPF
  S   32.06750   S.pz-n-rrkjus_psl.0.1.UPF

 ATOMIC_POSITIONS (crystal)
Mo            0.6666666667        0.3333333333        0.3750000000
S             0.3333333333        0.6666666667        0.4273124395
S             0.3333333333        0.6666666667        0.3226875605

 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 0
==============================================

==========bandx.in======
 &BANDS
    outdir = './out/'
    prefix='MoS2_mono'
    filband="bands.dat"
lsym = .true.
 /
========

============plotband.in=======
bands.dat
-15,3
plotbands1.xmgr
plotbands1.ps
-4.9114
1.0,0
=================

Kindly help me out with the plotband.x

thanks
venkatesh
IAP department
IISc Bangalore


On Sat, Sep 18, 2021 at 5:52 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> 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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>
> _______________________________________________
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