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Dear Subhashish Tiwari,
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Concerning your problem, the k-vector indexes are linked to the k-vector path which is defined in the user’s reference manual, page 76:
—
K-Vector Path area
Specifies data used to generate the k-vector point along a k-vector path in the Brillouin
zone of reciprocal lattice.
The PWE method solves all the required eigenvalues (band) based on each k-vector
point. The path is defined by set of major k-points and the associated number of
divisions along the path from one major vector to another
—
Each individual k-index correspond to a division along the k-path. If you used the predifined square ZX path, the points are as follows:
G is the k-point #0
X is a point #6 (5 divs)
M is at #10
G is at #15
It corresponds to the band diagrams definitions used in this book:
http://ab-initio.mit.edu/book/
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