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标题: 碳纳米管铜界面 [打印本页]

作者
Author: yyjy 时间: 4 hour ago
标题: 碳纳米管铜界面

Global Parameters

ISTART =  1          (Read existing wavefunction, if there)
ISPIN  =  1          (Non-Spin polarised DFT)
# ICHARG =  11       (Non-self-consistent: GGA/LDA band structures)
LREAL  = Auto       (Projection operators: automatic)
ENCUT  = 480    (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 =  1          (Gaussian smearing, metals:1)
SIGMA  =  0.2       (Smearing value in eV, metals:0.2)
NELM =  50       (Max electronic SCF steps)
NELMIN =  4       (Min electronic SCF steps)
EDIFF  =  1E-05       (SCF energy convergence, in eV)
IVDW = 11
POTIM = 0.10

Ionic Relaxation
NSW =  30       (Max ionic steps)
IBRION =  2          (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02    (Ionic convergence, eV/AA)
ISYM =  0          (Symmetry: 0=none, 2=GGA, 3=hybrids) 我采用这两种完全不同的INCAR进行结构优化，图片的能很快达到收敛。文字部分的力只能达到0.04，然后持续震荡，请问这会对我后续的计算产生比较大的影响吗

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