How to plot band structure using band structure data

zhj... at gmail.com zhj... at gmail.com
Tue Apr 18 14:39:55 UTC 2017


Dear CP2K Developers and Users,

 I want to calculate the band structure. In the *inp file , the section of 
kpoints and BAND_STRUCTURE in section PRINT are set, and the data is output 
into the file. In the output file, there are four lines,like:

 SET:       1                 TOTAL POINTS:      49
   POINT   1                     0.000000    0.000000    0.000000
   POINT   2                     0.000000    0.500000    0.000000
   POINT   3                     0.000000    0.500000    0.500000
   POINT   4                     0.000000    0.000000    0.500000
       Nr.    1    Spin 1        K-Point  0.00000000  0.00000000  0.00000000
             1340
           *-49.54118238    -49.54070239    -49.54070231    -49.54066173*
*           -49.54066170    -49.54066166    -49.54066163    -49.54030637*
*           -49.54022772    -49.54022771    -49.54016059    -49.54016058*
*           -49.54016053    -49.54016053    -49.54016051    -49.54016048*
*           -49.54016047    -49.54016042    -49.54011355    -49.54011353*
*           -49.54011347    -49.54011343    -49.53969666    -49.53969663*
*           -49.53969660    -49.53969656    -49.53966341    -49.53966340*
*           -49.53966332    -49.53966332    -49.53963099    -49.53963095*
*           -49.53963092    -49.53963091    -49.53963090    -49.53963086*
*           -49.53963081    -49.53963079    -49.53960210    -49.53960207*
*           -49.53960204    -49.53960201    -49.53919097    -49.53919095*
*           -49.53919088    -49.53919085    -49.53916217    -49.53916217*
           ......                     ......                     ......     
               ......

So, can anyone tell me about the meaning of these four lines? More 
importantly, how can I use these data to plot the band structure?

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