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 [email protected]:
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 <[email protected]>:
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
[email protected] - tel:+30 2310 998109
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