- #1
Miranda_Lucy
- 2
- 0
Hi, all,
I want to calculate the band structure and there is example such like that:
BandLinesScale pi/a
%block BandLines # These are comments
1 0.000 0.000 0.000 \Gamma # Begin at Gamma
50 2.000 0.000 0.000 X # 25 points from Gamma to X
20 2.000 1.000 0.000 W # 10 points from X to W
30 1.000 1.000 1.000 L # 15 points from W to L
40 0.000 0.000 0.000 \Gamma # 20 points from L to Gamma
50 1.500 1.500 0.000 K # 25 points from Gamma to K
20 1.000 1.000 1.000 L # 15 points from W to L
30 2.000 0.500 0.500 W # 10 points from L to U
20 2.000 0.000 0.000 X # 25 points from U to X
Is there anyone can tell me how to define the number of the points and the coordinate of these points? thank you very much
Yours,
Lucy
I want to calculate the band structure and there is example such like that:
BandLinesScale pi/a
%block BandLines # These are comments
1 0.000 0.000 0.000 \Gamma # Begin at Gamma
50 2.000 0.000 0.000 X # 25 points from Gamma to X
20 2.000 1.000 0.000 W # 10 points from X to W
30 1.000 1.000 1.000 L # 15 points from W to L
40 0.000 0.000 0.000 \Gamma # 20 points from L to Gamma
50 1.500 1.500 0.000 K # 25 points from Gamma to K
20 1.000 1.000 1.000 L # 15 points from W to L
30 2.000 0.500 0.500 W # 10 points from L to U
20 2.000 0.000 0.000 X # 25 points from U to X
Is there anyone can tell me how to define the number of the points and the coordinate of these points? thank you very much
Yours,
Lucy