[Pw_forum] Band_structure_plot

[Gul Rahman]

Dear All,
I am doing some test calculations on 2D Sn and comparing QE with SIESTA.
Both QE and SIESTA almost give the same results (DOS, lattice constnat,
charge,,). However, I have problem with the band structure. I want to plot
the band structure in
0.0,0.0 0.0 to 0.33,0.330.00 to 0.5,0.0,0.0.
I either write a python code or jut do by hand to put the number of points
in the input file for the band structure calculation.
_POINTS crystal
29
0.00000 0.00000 0.00000 1.0000
0.03000 0.03000 0.00000 1.0000
0.06000 0.06000 0.00000 1.0000
0.09000 0.09000 0.00000 1.0000
0.12000 0.12000 0.00000 1.0000
0.15000 0.15000 0.00000 1.0000
0.18000 0.18000 0.00000 1.0000
0.21000 0.21000 0.00000 1.0000
0.24000 0.24000 0.00000 1.0000
0.27000 0.27000 0.00000 1.0000
0.30000 0.30000 0.00000 1.0000
0.33000 0.33000 0.00000 1.0000
0.34000 0.31060 0.00000 1.0000
0.35000 0.29120 0.00000 1.0000
0.36000 0.27180 0.00000 1.0000
0.37000 0.25240 0.00000 1.0000
0.38000 0.23300 0.00000 1.0000
0.39000 0.21360 0.00000 1.0000
0.40000 0.19420 0.00000 1.0000
0.41000 0.17480 0.00000 1.0000
0.42000 0.15540 0.00000 1.0000
0.43000 0.13600 0.00000 1.0000
0.44000 0.11660 0.00000 1.0000
0.45000 0.09720 0.00000 1.0000
0.46000 0.07780 0.00000 1.0000
0.47000 0.05840 0.00000 1.0000
0.48000 0.03900 0.00000 1.0000
0.49000 0.01960 0.00000 1.0000
0.50000 0.00020 0.00000 1.0000

when I used it, I always see crossing points in the band structure. Pls,
see the attached file and you can see crossing points not only around Dirac
point, but also above that.
Could you plz let me know why I am facing this problem whenever I try the
band structure of any material and I will have these crossing lines.

Is there any option in QE for calculating these points by just giving the
high symmetry points in the input for band structure calculations.
Thanks,
Gul

-- 


Dr. Gul Rahman
Assistant Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistan
http://www.qau.edu.pk/profile.php?id=818020
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