[Pw_forum] About band structure.
bipulrr at gmail.com
Thu Aug 7 09:36:15 CEST 2008
Hello PWscf users,
I have a question about the band structure.
1. I have plotted the band structure of ScSb. There i found that in that
post script file it draw the band very near the fermi level (-12.0:3.0)
only. But if I want the bands range say -20:20, what and where I have to
2. I have given the K-points as used in Si calculation in examples, in my
ScSb file. It works well. But I am also using SIESTA, where we mention the
k-points as below
%block BandLines # These are comments
1 0.000 0.000 0.000 \Gamma # Begin at Gamma
25 2.000 0.000 0.000 X # 25 points from Gamma to X
10 2.000 1.000 0.000 W # 10 points from X to W
15 1.000 1.000 1.000 L # 15 points from W to L
20 0.000 0.000 0.000 \Gamma # 20 points from L to Gamma
25 1.500 1.500 1.500 K # 25 points from Gamma to K
the first column after* %block BandLines* shows the number of points between
the given k-points (like 25 points between Gamma and X). In this way we dont
have to mention all the k-points and we get a smooth graph. But in pwscf I
have to mention all the k-points in order to get a smooth graph as in the
example of Si.
So my question is, is there any way so that we have to mention only the
points at the zone boundary, and rest of the points it will take
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