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标题: 求助二维材料声子谱消虚频 [打印本页]

作者
Author: 维尼…… 时间: 2022-4-21 10:45
标题: 求助二维材料声子谱消虚频
INCAR参数和声子谱如下：请教下怎么消此虚频?

ISTART =  0          (Read existing wavefunction; if there)
ISPIN  =  1          (Non-Spin polarised DFT)
LREAL  = .FALSE.    (Projection operators: automatic)
ENCUT  =  500       (Cut-off energy for plane wave basis set, in eV)
PREC =  Normal    (Precision level)

Electronic Relaxation
ISMEAR =  0          (Gaussian smearing; metals:1)
SIGMA  =  0.05       (Smearing value in eV; metals:0.2)
NELM =  100          (Max electronic SCF steps)
NELMIN =  6          (Min electronic SCF steps)
EDIFF  =  1E-08       (SCF energy convergence; in eV)
# GGA  =  PS          (PBEsol exchange-correlation)

Ionic Relaxation
NSW =  500       (Max ionic steps)
IBRION =  1          (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -0.001       (Ionic convergence; eV/AA)
ISYM = 0          (Symmetry: 0=none; 2=GGA; 3=hybrids)
IVDW =  11          (DFT-D3 method of method with no damping)
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作者
Author: wzkchem5 时间: 2022-4-21 20:53
消虚频的方法和分子结构以及虚频的振动模关系很大，光给计算参数和声子谱的话我们是没法告诉你怎么消的

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