• 日期: 2026-07-07
  • 标签: 财经

INCAR for MoS2 optimization

SYSTEM = MoS2 PREC = Normal ENCUT = 520 ISIF = 3 IBRION = 2 NSW = 100 EDIFF = 1e-06 ISMEAR = 0 SIGMA = 0.1 LWAVE = False LCHARG = False ISPIN = 1 NELM = 100 EDIFFG = -0.01

Optimization parameters

ISIF = 3 IBRION = 2 NSW = 100

K-point sampling

KPOINTS 0 M 1 1 1 0 0 0 END

写出MoS2的晶格优化的Incar文件

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