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DOS plot problem for a specified element, plots orbital instead

Open vasdub opened this issue 5 years ago • 2 comments

I'm trying to plot dos projected on elements C and Tb. When I try to do: sumo-dosplot --elements C,Tb The resulting plot gives C(p) and Tb(d), but I don't want DOS projected on orbitals, but on whole atom species.

sumo-dosplot --atoms C,Tb doesn't solve the problem, they are not printed at all.

vasdub avatar Jul 11 '20 06:07 vasdub

@utf any thoughts on this? Do we provide a way to group orbitals by element to give the simplest possible kind of PDOS?

The --atoms option requires some indices to also be given, e.g. --atoms C.1.2,Tb.1. We should probably have an error message if people don't specify any indices (or a more useful behaviour). In any case this doesn't solve the problem as they will still be split to s, p, etc.

ajjackson avatar Aug 17 '20 16:08 ajjackson

This is a missing feature which we definitely should support (it is often one of the most common ways of presenting density of states/projected band structures).

utf avatar Aug 18 '20 21:08 utf