Dear jmol community,
I am working on the CASTEP DFT code and we are interested in using jmol
to display Fermi surfaces based on bandstructure data produced by CASTEP.
Since jmol is able to read bxsf files containing band structure
information and plot them using the isosurface command, we are already able
to the full Fermi surface (in 3-D) using jmol.
However I would also like to plot cross-sections of the Fermi surfaces
along certain high-symmetry axis, since this is both a very standard type
of plot in DFT articles and also an experimental observable using for
instance the ARPES spectroscopy technique.
In other words, I would like to plot the intersection of the Fermi
surface with a plane, and I don't know how to do that with jmol.
I have been able to plot a plane, and also I have been able to plot the
plane's intersection with a mathematical function, for instance in the
following lines:
------
boundbox corners {-3 -3 -3} {3 3 3}
isosurface idtest plane {1 0 0 1} color range 0 20 functionXY = "300 *
sin(y)"
Also I am able to plot an isosurface from jvxl file or bxsf file:
----------
boundbox { 1 1 1} {4 4 4}
set showboundbox
isosurface p1 boundbox plane {1 0 0 -3}
isosurface f6 "Si2.jvxl"
I can do the same thing with bxsf files.
However, when I try to intersect a plane and an isosurface, using for
instance the following line:
----------
isosurface fs6 plane {1 0 0 -3} map "Si2.jvxl"
In this case the isosurface disappears, the plane remains, and no
intersection of the plane with the isosurface is drawn. I tried this with
the most recent version of jmol.
Please let me know how to get this sort of graph from jmol.
Thank you, and Happy Easter,
Vincent Sacksteder, Royal Holloway University of London
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