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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/