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标题: VASP使用CLNEB计算过渡态时出现 IMAGES from file INCAR错误 [打印本页]

作者
Author: uft 时间: 2026-2-9 00:21
标题: VASP使用CLNEB计算过渡态时出现 IMAGES from file INCAR错误
本帖最后由 uft 于 2026-2-9 00:22 编辑

我插了5个点，INCAR中 IMAGES=5。运行时出现以下错误：Error reading item IMAGES from file INCAR，Error code was IERR= 5
请问是什么原因呢
(, 下载次数 Times of downloads: 12)

INCAR如下：

ISTART =  1          (Read existing wavefunction, if there)
# ICHARG =  11       (Non-self-consistent: GGA/LDA band structures)
LREAL  = Auto    (Projection operators: automatic)
ENCUT  =  500       (Cut-off energy for plane wave basis set, in eV)
LWAVE  = .TRUE.       (Write WAVECAR or not)
LCHARG = .TRUE.       (Write CHGCAR or not)
ADDGRID= .TRUE.       (Increase grid, helps GGA convergence)
LASPH  = .TRUE.       (Give more accurate total energies and band structure calculations)
PREC = Accurate    (Accurate strictly avoids any aliasing or wrap around errors)

Electronic Relaxation
ISMEAR =  0          (Gaussian smearing, metals:1)
SIGMA  =  0.05       (Smearing value in eV, metals:0.2)
NELM =  200          (Max electronic SCF steps)
NELMIN =  6          (Min electronic SCF steps)
EDIFF  =  1E-07       (SCF energy convergence, in eV)
# GGA  =  PS          (PBEsol exchange-correlation)

IBRION =  3          (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
POTIM  =  0
IOPT =  1
ICHAIN =  0
LCLIMB = .TRUE.
IMAGES =  5
SPRING =  -5

Ionic Relaxation
NSW =  200       (Max ionic steps)
ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02       (Ionic convergence, eV/AA)
# ISYM =  2          (Symmetry: 0=none, 2=GGA, 3=hybrids)

Collinear Magnetic Calculation
ISPIN    =  2       (Spin polarised DFT)
MAGMOM = 86*0 4*0 2 2*0 2*0       (Set this parameters manually)
LASPH    = .TRUE. (Non-spherical elements, d/f convergence)
VOSKOWN =  1       (Enhances the magnetic moments and the magnetic energies)
LMAXMIX =  4       (For d elements increase LMAXMIX to 4, f: LMAXMIX = 6)

DFT-D3 Correction
IVDW =  11          (DFT-D3 method of method with no damping)

DFT+U Calculation
LDAU = .TRUE.       (Activate DFT+U)
LDAUTYPE=  2          (Dudarev, only U-J matters)
LDAUL = -1  -1  2 -1  -1  (Orbitals for each species)
LDAUU =  0 0  3.8 0 0 (U for each species)
LDAUJ =  0 0  0    0 0  (J for each species)
LMAXMIX =  4          (Mixing cut-off, 4-d, 6-f)
NCORE=6

父文件夹如下：
(, 下载次数 Times of downloads: 10)

作者
Author: UW_0728. 时间: 2026-2-9 19:11
本帖最后由 UW_0728. 于 2026-2-9 19:14 编辑

https://www.vasp.at/wiki/index.php/IMAGES

如果我没理解错的话，IMAGES应该为7，不是5。应该是总共要计算的副本数（也就是包括初末态在内的结构总数目）
如果你的的确没问题，检查一下是不是有了什么潜在的特殊字符，或者与程序运行有关的其他问题

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