Hello guys,
Here I did the NVT-MD for CsPbBr3 perovskite, with INCAR setting below:
IBRION=0
ALGO=F
SMASS=0
TEBEG=300
TEEND=300
LREAL=A
ISMEAR=0
ISYM=0
POTIM=1.0
NSW=6000
EDIFF=0.00001
LWAVE=F
LCHARG=F
but temperature fluctuation is incorrect, see the attached figure.
Any idea to figure out this issue?
thank you all.