Question about m-resolved fatbands

Running Abinit Ground state
1

Hi all,

I have a simple question about running fat band calculations with pawfatbnd 2, which resolves the projected bands over atoms, angular momentum (l) and azimuthal values (m).

Do the m values (e.g. -1,0,+1 for p and -2,-1,0,+1,+2 for d) correspond to the regular p_{x,y,z} orbitals, etc., or some linear combination of them? If so, is there anywhere I can look up which ones they correspond to? I’ve been looking around and couldn’t If not, is there any way to plot the usual orbitals? I’m trying to compare some calculations with siesta, which directly plots p_{x,y,z}, etc.

Thanks!

Daniel Bennett

2

Hi Daniel,

The m value corresponds to the index of a real spherical harmonic. Don’t forget that they are defined in the global frame of reference, so make sure it’s the same as in Siesta.

Best,
Olivier