[Pw_forum] Band Structure plot

[Tsogbadrakh N]

Dear All,

I am a new user for QE.

I would like to plot the Band Structure for MoS2. In order to do this, I first calculated the SCF, NSCF and BANDS calculations at the large number of K points. So I created the bands.dat using the band.x program.

It looks like as below:
-----------------------------------
&plot nbnd=  22, nks=    44 /
            0.491523  0.283781  0.000000
  -5.603  -5.569  -5.341  -5.307   0.986   1.102   1.930   2.026   2.529   2.813
   3.564   3.590   4.756   4.860   5.702   5.768   5.999   6.037   8.699   8.717
   9.161   9.291
            0.442371  0.255403  0.000000
  -5.662  -5.621  -5.369  -5.327   1.044   1.161   1.987   2.091   2.554   2.841
   3.594   3.619   4.760   4.902   5.667   5.730   5.910   6.001   8.692   8.715
   9.095   9.269
            0.393219  0.227025  0.000000
  -5.823  -5.771  -5.447  -5.387   1.202   1.327   2.152   2.280   2.611   2.906
   3.681   3.706   4.791   5.008   5.561   5.615   5.750   5.881   8.682   8.717
   8.935   9.215
            0.344066  0.198647  0.000000
  -6.057  -5.992  -5.560  -5.481   1.413   1.567   2.405   2.572   2.663   2.958
   3.823   3.847   4.869   5.165   5.388   5.430   5.650   5.778   8.696   8.747
   8.748   9.151
            0.294914  0.170269  0.000000
  -6.327  -6.252  -5.691  -5.594   1.592   1.822   2.712   2.715   2.939   2.961
   4.014   4.037   4.997   5.162   5.192   5.368   5.705   5.801   8.592   8.755
   8.820   9.096
            0.245762  0.141891  0.000000
  -6.602  -6.520  -5.827  -5.713   1.619   1.982   2.856   2.992   3.053   3.351
   4.243   4.265   4.907   4.928   5.157   5.604   5.902   5.980   8.519   8.866
   8.939   9.067
            0.196609  0.113512  0.000000
  -6.857  -6.771  -5.954  -5.826   1.481   1.938   3.137   3.186   3.392   3.780
   4.497   4.517   4.651   4.666   5.309   5.833   6.112   6.280   8.585   9.016
   9.083   9.092

  ....
  ...
  ...

---------------------

When I use the plotband.x program, the postscript file is created. But it does not open as pdf.

My input file for plotband.x is below:
-------------
 Bulk_MoS2_NM_BANDS.dat
   -8.0 10.0
   Bulk_MoS2_NM_BANDS.gnuplot
   Bulk_MoS2_NM_BANDS.ps
   7.7085
   0.05  7.7085
-------------

The output file for plotband.x looks like:

----------------------------------
Input file > Reading   22 bands at     44 k-points
Range:   -7.3730    9.8400eV  Emin, Emax > high-symmetry point:  0.4915 0.2838 0.0000   x coordinate   0.0000
high-symmetry point:  0.0983 0.0568 0.0000   x coordinate   0.4540
high-symmetry point:  0.4915 0.2838 0.0000   x coordinate   0.4540
high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   0.4540
high-symmetry point:  0.0819 0.1419 0.0000   x coordinate   0.4540
high-symmetry point:  0.0546 0.0946 0.0000   x coordinate   0.4540
high-symmetry point:  0.3277 0.5676 0.0000   x coordinate   1.0002
high-symmetry point:  0.3932 0.3973 0.0000   x coordinate   1.0002
high-symmetry point:  0.4915 0.2838 0.0000   x coordinate   1.0002
output file (xmgr) > bands in xmgr format written to file    Bulk_MoS2_NM_BANDS.gnuplot
output file (ps) > Efermi > deltaE, reference E (for tics)  n=           2           3
  0.4540492      0.4540492
  -7.237000      -5.603000
 NaN            NaN
 n=           2           3
  0.4540492      0.4540492
  -5.603000      -7.373000
 NaN            NaN
 n=           2           3
  0.4540492      0.4540492
  -7.373000      -7.095000
 NaN            NaN
 n=           2           3
  0.4540492      0.4540492
  -7.095000      -7.247000
 NaN            NaN
...
...
...
n=           2           3
   1.000185       1.000185
   9.449000       9.291000
 NaN            NaN
bands in PostScript format written to file    Bulk_MoS2_NM_BANDS.ps
------------------------------

Why does not create the PostScript file properly ?

Please help me.

-------
 Tsogbadrakh Namsrai

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