[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
>>
>>
>>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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>
> _______________________________________________
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