结构优化

#electric relaxation

NELMIN= 5   
NELM = 300
EDIFF= 1e-5     
ALGO = Damped 

#Ionic Relaxation

EDIFFG= -0.01   
NSW = 300   
IBRION = 2    #(0,1,2,-1,);0-MD,1-Quasi-New,2-CG; 当取2时，对potim依赖很强; -1:无需进行构型优化
POTIM = 0.1   
SMASS = -3  #-3:nve; -1:升温

ISIF = 2     #geometry optimization 2:改变原子位置，3：改变位置，和晶胞

单点计算

KPOINT

Auto
0
G
1 1 1
0.0  0.0  0.0

能带计算

修改KPOINT

修改INCAR

ICHARG = 11
ISMEAR = 1
NBAND=120   #一般为电子数两倍以上

DOS计算

ICHARG = 11
LORBIT = 11  #DOSCAR and lm-decomposed PROCAR
ISMEAR = -5
NEDOS = 2000
EMIN   =  10.00;
EMAX   = -10.00  energy-range for DOS
EFERMI =   0.00