delta-SCF

INCAR设置

if nelect=8 nbands=8 nkpts=1

say we want to occupy the first 3 bands, leaving the following 2 half occupied and the remaining empty

for non spin polarization

1

FERWE = 3*1 2*0.5 3*0

for spin polarization

1
2

FERWE = 5*1 3*0 (spin up)
FERDO = 3*1 5*0 (spin down)

if NKPTS = 3

In the case where there is more than one irreducible kpoint

no spin

1

FERWE = 3*1 2*0.5 3*0 3*1 2*0.5 3*0 3*1 2*0.5 3*0

repeats the definition of occupation you want for each k-point

spin

1
2

FERWE = 5*1 3*0 5*1 3*0 5*1 3*0 (spin up)
FERDO = 3*1 5*0 3*1 5*0 3*1 5*0 (spin down)

¹²