Questions and Answers: Closed Question
Status: Closed
raseong kim @ 01:17 AM on 05 Jun, 2010
bulk bandstructure: k-axis scale
It seems that the bulk bandstructure shows E-k along L->Gamma->X->UK->Gamma. If so, the k-scale does not seem to be correct. The distance between Gamma and X appear to be correct (2pi/a0), but the distance between L and Gamma, which should be sqrt(3)/2 times of that between Gamma and X (sqrt(3)/2*2pi/a0~1.73pi/a0), appears to be much shorter in the plot. The discance between K and Gamma also appear to be a little shorter than expected.
Responses (1)
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Benjamin P Haley @ 11:46 AM on 07 Jul, 2010
We will look into this. Thanks for the info!
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Abhijeet Paul @ 11:49 PM on 07 Jul, 2010
Thanks for pointing that out. Will take a look at that. This should be a small bug in the scaling of the length of the kvector. Also the slight mismatch can come from the delK used to discritize the K-vector.
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raseong kim @ 12:02 AM on 12 Jul, 2010
Thanks for the reply. Resolving this issue will help users to first benchmark the results against conventional textbook results and them explore the effects of strain, etc. (Actually I found this bug while doing that.)
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