CASTEP file formats - BANDS
The .bands file contains electronic eigenvalues for all k-points in a CASTEP job. The data in this file are used for band
structure plotting and optics, DOS, and PDOS calculations.
The file has the following format:
Number of k-points 28
Number of spin components 1
Number of electrons 14
Number of eigenvalues 11
Fermi energy (in atomic units) 0.159903
Unit cell vectors
4.669095 1.650774 2.859225
0.000000 4.952323 2.859225
0.000000 0.000000 5.718450
K-point 1 0.41666667 0.41666667 0.41666667 0.00925926
Spin component 1
-1.30719545
-1.30518607
-1.30518607
-0.42212589
-0.00236496
0.12800951
0.12800951
0.43121450
0.59058383
0.74760086
0.74760086
K-point 2 0.41666667 0.41666667 0.25000000 0.02777778
Spin component 1
-1.30681854
-1.30542366
-1.30535437
-0.42441211
0.01913897
0.10899750
0.12109690
0.46278464
0.57008484
0.67600432
0.77227510
.
.
.
The eigenvalues are given in atomic units. The k-points are specified using fractional coordinates, which are followed by the corresponding k-point weight.