[QE-users] Three-dimensional plot of a band structure

[elchatz at auth.gr]

Lorenzo Paulatto,


Thank you so much. Using k-points from matplotlib instead of those  
from the Wannier90 tool I was using worked perfect.

Regards,

Eleni



Quoting elchatz at auth.gr:

> Hello everyone,
>
> Do you have an example with a grid used for 2D surface plot in  
> bands.x? I am getting some really strange output.
>
> Regards,
>
> Eleni
>
>


Quoting Lorenzo Paulatto <paulatz at gmail.com>:

>> Any advice how to create 3D plot of a band structure in QE? It  
>> means, for example, axis x == kx,  y = ky and z = E ?
>
> Dear Arena,
> there are two problems here:
> 1. compute the bands in a list of k-points that form a 2D surface
> 2. plot these points
>
> 1. Can be done by hand, by generating the list of k-points with  
> mathlab or similar software, or it can be done marginally easier by  
> using the "tpiba_c" option in the KPOINTS card. Check the  
> INPUT_PW.html manual that you can find in PW/Doc or online.
> Of course, this list of k-points must be computed with pw.x as a non  
> self-consistent BANDS calculation, starting from a well converged  
> total energy calculation.
>
> 2. You can extract the list of points and energies using bands.x, be  
> sure to use the plot_2d=.true. option to get a file suitable for the  
> kind of plot you need. Then you should be able to plot it with gnuplot
>   plot "file.dat" using 1:2:3 with image
> or any other plotting software
>
> hth
>
>
> -- 
> Lorenzo Paulatto - Paris
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-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109