27 June 2020 2 4K Report

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.

More Wei Li's questions See All
Similar questions and discussions