退火模拟的结果出现错误怎么办

yiranfengbai

老师您好，我用VASP模拟Al-Mn2O3异质界面的非等温AIMD，SAMSS=-1， TEBEG=10， TEEND=1500，升温速率50K/ps。模拟600步时检查温度升到了56K，理论上结构应该基本不变，但是CONTCAR中Al层都扭曲了，请问这是什么原因啊？是升温速率太高了吗？查到一篇相似文献使用的33K/ps，为了节约时间才选的50K/ps.
SYSTEM = AIMD-annealing
ISTART = 0
ICHARG = 2
PREC = Normal
LREAL = Auto
GGA = PE
IALGO = 48
NCORE = 13
#NPAR = 4
#LASPH = .TRUE.

ISMEAR = 0
SIGMA = 0.1
ENCUT = 400
EDIFF = 1E-5
EDIFFG = -0.05
NELMIN = 6
NELM = 800
ISIF = 0

#MD
IBRION = 0
SMASS = -1
NSW = 20000
POTIM = 1.5
#MDALGO = 2
TEBEG = 10
TEEND = 1500
NBLOCK = 1
#KBLOCK = 50