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Orbital decomposition of bandstructure

If you want to decompose the individual orbital contributions on the bandstructure, here are the relevant keywords:

src/SiC/SiC_Primitive_BD.in
Unfolding.Electronic.Band       on     # on|off default=off
Unfolding.LowerBound         -10.0     # default=-10 eV
Unfolding.UpperBound           6.0     # default= 10 eV
Unfolding.desired_totalnkpt     30
Unfolding.Nkpoint                4

<Unfolding.kpoint
 K 0.33333333333 0.33333333333 0.0000000000
 G 0.00000000000 0.00000000000 0.0000000000
 M 0.50000000000 0.00000000000 0.0000000000
 K 0.33333333333 0.33333333333 0.0000000000
Unfolding.kpoint>

The orbital contributions are saved in {system}.unfold_orb. In case of spin polarized calculation, there will be {system}.unfold_orb{up, dn}. The sequence of the orbitally decomposed spectral weights can be found in {system}.out; look for the section Unfolding calculation for band structure towards the bottom of the file.

orbital-proj

More details: http://www.openmx-square.org/openmx_man3.9/node168.html