delta-SCF

VASP中delta-SCF激发态的计算方法。

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)