求助在CoCu异质结模型上计算O加氢形成H2O时H的吸附能过高的问题

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在CoCu异质结模型上计算O加氢形成H2O：CH+O→CH+O+H*此步的能量变化是2.028ev，不合理，K点是1 1 1，INCAR参数如下，不知道是哪个参数出现了问题？附带H吸附的结构图
System =Co
ISTART=0
ISPIN=2
ENCUT = 450 eV
PREC=Noraml
ISIF=2
IBRION=2
NFREE=10
POTIM=0.2
#IALGO = 48
ALGO=Fast
EDIFF=1E-05
EDIFFG=-0.05
ISMEAR = 1; SIGMA = 0.2  #-5 for accurate total energy
NSW =1000
LREAL=A
AMIX = 0.4
BMIX = 0.2
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
LMAXMIX=4
LORBIT=10
IVDW=11
MAGMOM=60*5 20*1 1*0 1*0 2*0

NPAR = 4

NELMDL =-5
NELMIN =5
LWAVE =.F.
GGA=PE
VOSKOWN =0    # 0 for PBE 1 for PW91
NELM=100
NSIM=4
LCHARG = .F.
ISYM = 0 1.cif (22.04 KB, 下载次数 Times of downloads: 7)

2024-10-22 22:25 上传 Uploaded

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H吸附的结构图