-
-
Notifications
You must be signed in to change notification settings - Fork 63
Open
Description
Describe the issue
Reading RHO files from siesta converts the units from 1/Bohr^3 to 1/Ang^3.
However, when subsequently writing to a cube file it doesn't know that it is a density, and hence it doesn't change anything.
So it just writes it in 1/Ang^3, which results in problems... :(
The current solution is to do:
sgrid siesta.RHO -S 0.14818471147216278 --out rho.cubeThe scaling factor can be calculated using:
sisl.unit.units("Bohr", "Ang") ** 3Ideally physical quantities could hold a unit specification.
The problem with the grids are that not all things are densities, e.g. potentials do not have a volume density, they are scalar values at grid-points.
Reactions are currently unavailable
Metadata
Metadata
Assignees
Labels
No labels