Vasp Fe晶体自动结构优化

INCAR

System = Fe-lattice
NWRITE = 0
ISTART = 0 
ICHARGE = 2 
GGA = PE

ENCUT = 600
EDIFF = 0.1E-06
LREAL = Auto
NELM = 100

EDIFFG = -0.015
IBRION = 1
NSW = 100
POTIM = 0.10
ISPIN = 2
MAGMOM = 2*3.0

ALGO = Fast
ISMEAR = 1
SIGMA = 0.05
ISIF = 3

POSCAR

SYSTEM = Fe
2.60
0.5000 0.5000 -0.5000
-0.5000 0.5000 0.5000
0.5000 -0.5000 0.5000
1
direct
0.000000 0.000000 0.00000

KPOINTS

atuo
0
Monk
13 13 13
0.0 0.0 0.0

最后优化后的与POSCAR相同格式的文件在CONTCAR中。