目录

delta-SCF

目录
misaraty 更新 | 2022-01-19
前言
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)

12


  1. FERWE & FERDO tags ↩︎

  2. Easy manual occupancy of Kohn-Sham levels with FERWE and FERDO ↩︎