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  • e.g.-basic-Si

    ! Band structure of silicon. The points listed after plot1d below are the
    ! vertices joined in the band structure.
    
    tasks
      0
      20
    
    ! use Broyden mixing
    mixtype
      3
    
    avec
      5.13  5.13  0.00
      5.13  0.00  5.13
      0.00  5.13  5.13
    
    sppath
      '../../species/'
    
    atoms
      1                                 : nspecies
      'Si.in'                           : spfname
      2                                 : natoms; atposl below
      0.0  0.0  0.0
      0.25 0.25 0.25
    
    ngridk
      2  2  2
    
    vkloff
      0.25  0.5  0.625
    
    ! These are the vertices to be joined for the band structure plot
    plot1d
      5 200                         : nvp1d, npp1d
      0.500   0.500   0.500   L     : vlvp1d
      0.000   0.000   0.000  ~G
      0.500   0.000   0.500   X
      0.375   0.375   0.750   K
      0.000   0.000   0.000  ~G

    ! These are the vertices to be joined for the band structure plot
    plot1d
      7 200                         : nvp1d, npp1d
      0.500   0.500   0.500   L     : vlvp1d
      0.000   0.000   0.000  ~G
      0.500   0.000   0.500   X
      0.625   0.250   0.625   U
      0.500   0.250   0.750   W
      0.375   0.375   0.750   K
      0.000   0.000   0.000  ~G

    Appendix:

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  • 原文地址:https://www.cnblogs.com/panscience/p/4867551.html
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