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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
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:
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