My Community

Dear VASP users and developers,
I was testing orbital sequences and electron occupation of Sm_3 and Sm single atom using PAW-PBE potentials.
My INCAR file was:
####################
SYSTEM = Sm
PREC = High
NELMDL = -3
EDIFF = 1E-6
ISMEAR = 0
SIGMA = 0.1
ISPIN = 2
ICHARG = 12
LWAVE = .FALSE.
LCHARG = .FALSE.
########################
My KPOINTS file was
########################
Automatic mesh
0
Monkhrost-Pack
1 1 1
0 0 0
########################
The relevant part from OUTCAR file for Sm_3 potential is:
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -46.7422 1.00000
2 -26.1463 1.00000
3 -26.1463 1.00000
4 -26.1463 1.00000
5 -3.9741 1.00000
6 -2.8422 0.20020
7 -2.8422 0.20020
8 -2.8422 0.19987
9 -2.8422 0.19987
10 -2.8422 0.19987
11 -1.2883 0.00000
12 -1.2883 0.00000
13 -1.2883 0.00000
14 -0.1681 0.00000
15 0.4105 0.00000
16 0.4105 0.00000

spin component 2

k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -46.1277 1.00000
2 -25.5391 1.00000
3 -25.5391 1.00000
4 -25.5391 1.00000
5 -3.7826 1.00000
6 -2.4666 0.00000
7 -2.4666 0.00000
8 -2.4665 0.00000
9 -2.4665 0.00000
10 -2.4665 0.00000
11 -1.1606 0.00000
12 -1.1606 0.00000
13 -1.1606 0.00000
14 -0.1358 0.00000
15 0.4441 0.00000
16 0.4441 0.00000
The relevant part from OUTCAR file for Sm potential is
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -46.8972 1.00000
2 -26.1270 1.00000
3 -26.1270 1.00000
4 -26.1270 1.00000
5 -8.0673 1.00000
6 -8.0673 1.00000
7 -8.0673 1.00000
8 -8.0673 1.00000
9 -8.0673 1.00000
10 -8.0673 1.00000
11 -8.0673 1.00000
12 -3.9490 0.00000
13 -2.7703 0.00000

spin component 2

k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -46.3311 1.00000
2 -25.6068 1.00000
3 -25.6068 1.00000
4 -25.6068 1.00000
5 -7.6516 0.14292
6 -7.6516 0.14287
7 -7.6516 0.14287
8 -7.6516 0.14287
9 -7.6516 0.14282
10 -7.6516 0.14282
11 -7.6516 0.14282
12 -3.8061 0.00000
13 -2.4773 0.00000
#####################################################
As can be seen that in Sm potential 8-f electrons are present but in Sm_3 potential 1 d electron is present instate of 1 f electron. But VASP manual says "For instance: according to the periodic table Sm has a total of 8 valence electrons (6 f electrons and 2 s electrons). In most compounds Sm, however, adopts a valency of 3, hence 5 f electrons are placed in the core, when the pseudopotential is generated (the corresponding potential can be found in the directory Sm 3)."

My question is: where is the one f electron in Sm_3 potential as claimed in the manual ??
For my calculation I need to use Sm_3 potential. So please help me.
Thank you in advance.

PS Ghosh

the 6th f-electron is promoted to the 5d shell

Dear Admin,
Thank you very much for this quick reply.
Is this essentially means d-orbital in DOSCAR file will contain same information about one f electron of the Sm ??

Thank you once again.
PS Ghosh