[Pw_forum] Band Structure plot

[Axel Kohlmeyer]

On Mon, Nov 19, 2012 at 7:07 AM, Tsogbadrakh N <Tsogbadrakh at num.edu.mn> wrote:
> 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.

[...]

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

postscript is not pdf. if you run on a linux machine
with a standard installation, you'll have a tool called
ps2pdf installed, that you can use to convert (most)
postscript files to pdf files.

> My input file for plotband.x is below:
> -------------
[...]

> 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

the fact that you get "NaN" is suspicious.
this is usually the result of some illegal math
happening due to unsuitable input parameters
somewhere (not always easy to tell where)
and may render the entire plot output unreadable.

i would recommend to check your entire
set of output data for NaNs and then recheck
and redo those steps that produce them and
find out which is the problem causing them
and eliminate that problem.

good luck,
     axel.


>  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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--
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.