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标题: VASP计算得到的能带，狄拉克点略小 [打印本页]

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Author: noman 时间: 2022-12-19 19:47
标题: VASP计算得到的能带，狄拉克点略小
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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