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?