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ISTART = 1 (Read existing wavefunction; if there)
ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
ENCUT = 230 (Cut-off energy for plane wave basis set, in eV)
PREC = Normal (Precision level)
ISMEAR = 0 (Gaussian smearing; metals:1)
SIGMA = 0.2 (Smearing value in eV; metals:0.2)
NELM = 60 (Max electronic SCF steps)
NELMIN = 6 (Min electronic SCF steps)
EDIFF = 1E-06 (SCF energy convergence; in eV)
NSW = 0 (Max electronic SCF steps)
IBRION = 2 (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
EDIFFG = -1E-02 (Ionic convergence; eV/AA)
在计算PtTe2中,能带出现的狄拉克点略小是为什么?上面INCAR参数设置,不知道有没有问题?另外整体价带能带下移会和高对称点坐标有关吗?
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