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李十一

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应助: 0 (幼儿园)
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虫号: 8151514
注册: 2018-03-04
专业: 理论和计算化学

[求助] vasp使用CLNEB计算过渡态出现问题已有1人参与

我在使用VASP中的CLNEB计算水分子和臭氧分子共同吸附在表面上的过渡态时，发现CNEB计算收敛，但能量最高点的切向力不接近0，想请教一下是什么问题导致的？
在下面贴出我的INCAR

Global Parameters
  2 ISTART =  0          (Read existing wavefunction; if there)
  3 LREAL  = Auto       (Projection operators: automatic)
  4 ENCUT  =  800       (Cut-off energy for plane wave basis set, in eV)
  5 PREC =  Normal    (Precision level)
  6 Electronic Relaxation
  7 ISMEAR =  -5          (Gaussian smearing; metals:1)
  8 NELM =  60          (Max electronic SCF steps)
  9 NELMIN =  6          (Min electronic SCF steps)
10 EDIFF  =  1E-07       (SCF energy convergence; in eV)
11 Ionic Relaxation
12 NSW =  500       (Max ionic steps)
13 ISPIN = 2
14 ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
15 EDIFFG = -0.05       (Ionic convergence; eV/AA)
16 NCORE = 4
17 ALGO = Fast
18 LDIPOL = T
19 IDIPOL = 3
20 IVDW = 11
21
IMAGES = 2
   IOPT = 7
   SPRING = -5.0
ICHAIN = 0
LCLIMB = T
IBRION= 3
POTIM= 0
以及我的能量和力的参数
0       0.000000    -509.312400       0.000000
1       0.049668    -509.278100       0.034300
2       0.048540    -507.575600       1.736800
3       0.000000    -509.422100       -0.109700
谢谢!!

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