Several possibilities - simplest is that the SCF calculation is done
with a coarse mesh, and the top of the valence and/or the bottom of the
conduction are not located at points on this mesh.
[BTW, they do not need to be located, either, along the path you chose
to plot the band strcture]
Dear QE developers and users:
I was computing the band gaps from scf calculations as the difference
between HOMO and LUMO energies. Nonetheless, when I perform the bands'
calculation and plot the band structure I notice this band gap is a lot
less than the one I computed initially (with scf).
Hi Chris,
I have been using XCrySDen for years now and I find it very convenient
for most cases but sometimes I would like to just render a bunch of
xsf files (molecular orbitals) by orienting the cell in a way, setting
an Isovalue and then writing out raster images.
You can save a
Hey Chris,
I'm not sure, if you've solved your problem yet, but I guess it's
possible with ASE
https://wiki.fysik.dtu.dk/ase/ase/visualize/visualize.html#plotting-iso-surfaces-with-mayavi
(provided you've got a working installation of VTK+mayavi and you
probably need to change a bit for
