求助：尝试复制下文献中110面建立氧空位，但是一直跟文献有出入，可以麻烦看下吗？

正文摘要:

INCAR: SYSTEM = name ENCUT = 450 EDIFF = 1E-5 EDIFFG = -0.05 GGA = PE PREC = N LREAL = AUTO ALGO = Fast ISTART = 1 ISMEAR = 0 SIGMA = 0.2 IBRION = 2 ISIF = 2 NSW = 500 LWAVE = .F. LCHA ...