we are calculating a fatbands structure using QE pw.x. When We get the projections by weight. There are orbitals missing in the projection file. Is there a way to get contribution about outermost orbitals instead of only valence orbitals?

the electronic configuration is this one:

'[Xe] 6s2 6p0 5d-1'

and we get the contribution of those orbitals:

Valence configuration:

nl

5S

6S

5P

But still we need the information of the following orbitals:

5d

the input is this one:

&PROJWFC

prefix='X'

outdir='directory'

filproj='proj'

lsym=.false.

/

the oputut contains the following information

Atomic states used for projection

(read from pseudopotential files):

state # 1: atom 1 (X), wfc 1 (l=0 m= 1)

state # 2: atom 1 (X), wfc 2 (l=0 m= 1)

state # 3: atom 1 (X), wfc 3 (l=1 m= 1)

state # 4: atom 1 (X), wfc 3 (l=1 m= 2)

state # 5: atom 1 (X), wfc 3 (l=1 m= 3)

state # 6: atom 2 (X), wfc 1 (l=0 m= 1)

state # 7: atom 2 (X), wfc 2 (l=1 m= 1)

state # 8: atom 2 (X), wfc 2 (l=1 m= 2)

state # 9: atom 2 (X), wfc 2 (l=1 m= 3)

state # 10: atom 3 (X), wfc 1 (l=0 m= 1)

state # 11: atom 3 (X), wfc 2 (l=1 m= 1)

state # 12: atom 3 (X), wfc 2 (l=1 m= 2)

state # 13: atom 3 (X), wfc 2 (l=1 m= 3)

state # 14: atom 3 (X), wfc 3 (l=2 m= 1)

state # 15: atom 3 (X), wfc 3 (l=2 m= 2)

state # 16: atom 3 (X), wfc 3 (l=2 m= 3)

state # 17: atom 3 (X), wfc 3 (l=2 m= 4)

state # 18: atom 3 (X), wfc 3 (l=2 m= 5)

where x indicate the element

it doesn't show l=2

How can We get it?

More Pamela Martinez-Gomez's questions See All
Similar questions and discussions