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在对图中的吸附模型进行优化的时候,固定了最底层的原子,发现优化过程中每一步所有原子的位置都没变化,能量和力的收敛曲线也放上来了(单位分别是eV和eV/angstrom),基本都是平的,结果也没提示收敛。请问各位老师这个问题该怎么解决呢?
INCAR:
ISTART = 0
ICHARG = 2
ISPIN = 1
LREAL = .F.
NCORE = 4
LSORBIT = .F.
# Accuracy controls:
PREC = Normal
ENCUT = 500
# Electronic loop:
ALGO = Fast
EDIFF = 1E-05
NELM = 100
# DOS related values:
ISMEAR = 0
SIGMA = 0.200000 # eV
# Ironic relaxation:
IBRION = 2 # Conjugate gradient
ISIF = 2
NSW = 60
POTIM = 0.1
EDIFFG= -0.02
# DFT +U
# LDAU = .T.
# LDAUTYPE = 2
# LDAUL = 3 -1
# LDAUU = 6.35 0
# LDAUJ = 0 0
# Write flags:
LCHARG = .F.
LWAVE = .F.
LELF = .F.
LVTOT = .F.
LVHAR = .F.
# DIPOLE CORRECTION
IDIPOL = 3
LDIPOL = .T.
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2.jpg
(256.75 KB, 下载次数 Times of downloads: 25)
收敛曲线
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1.jpg
(84.79 KB, 下载次数 Times of downloads: 24)
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