CASTEP > CASTEP jobs > CASTEP file formats > bands

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.

See Also:

CASTEP jobs
CASTEP file formats

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