when I produce a band structure plot using XMGRACE after running a CASTEP Bandstructure calculation I would like to have the bottom of the band gap to be zeroed. Is there an easy way to shift the axis, or have the initial calculation run such that the gap us inline with 0 eV?


TiO2 Bandstructure


1 Answer 1


Yes. xmgrace allows you to do arithmetic on datasets. To shift the minimum of the bands to zero, you need to do the following steps.

  1. Find the maximum of the valence band along the y-axis (the VBM).

Once that is done,

  1. Navigate to the menu "data"->"transformations"->"evaluate expression", select all of the datasets in both "source" and "destination", enter the formula y=y-, substituting the value of the VBM, and click "apply"

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