Dear Steven and MPB users,
i want to calculate the local density of states of a 3D fcc-pc therefore i need
exact coordinates in real space.
MPB calculation is already done.
Doing "mpb-data -r -n 32 -m 1 epsilon.h5" and opening the converted data into
VisIt it looks like the centre of any sphere is not in the centre of the
displayed box but i am not sure.
The grid/origin of coordinate system in real space generated by MPB is
arbitrary choosen?!
Is it possible to set the point of origin into the centre of a sphere? I don't
think so because the crystal structure is generated by these lines:
(set! geometry-lattice (make lattice
(basis-size (sqrt 0.5) (sqrt 0.5) (sqrt 0.5))
(basis1 0 1 1)
(basis2 1 0 1)
(basis3 1 1 0)))
and there is nothing that specifies an origin?
Kind regards,
Sven Zimmermann
University Leipzig
Germany
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