以graphene为例:
INCAR:
SYSTEM = graphene
ISTART = 0
ICHARG = 2
#Startparameter for this run:
PREC = A
#Electronic Relaxation
ENCUT = 500
NELM = 200
EDIFF = 1E-6
LREAL = F
ALGO = Normal
#DOS related values
ISMEAR = 0
SIGMA = 0.05
#Write flags
LWAVE = F
LCHARG = T
#timestep for ELM
NCORE = 4
KPOINTS:
K-Mesh
0
Gamma
18 18 1
0 0 0
POSCAR:
graphene
1.0
2.4683272839 0.0000000000 0.0000000000
-1.2341629072 2.1376348322 0.0000000000
0.0000000000 0.0000000000 20.0000000000
C
2
Direct
0.000000000 0.000000000 0.500000000
0.333333333 0.666666666 0.500000000
自洽计算得到OUTC