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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