This code is able to analyse the files produced by ABINIT, that contain 3-Dimensional real space data, like all types of potential files, density files. Wavefunction files data can also be analysed: first, a k-point number, and the band number must be given, then, the corresponding wavefunction is transformed to real space.
In all these cases, thanks to Cut3D, one can obtain 2-Dimensional data corresponding to a cut by a plane, or 1-Dimensional data along a line. One can also translate the original formatting into many different ones.
Finally, one can also perform angular momenta analysis of wavefunctions with respect to any given atom, computation of the Hirshfeld atomic charge (starting from a density file).
To run cut3d, simply type :
cut3d
Supposing that you are not treating a wavefunction file, you will have to choose between different possibilities :
For option 1) you will have the possibility to specify a point in reduced or cartesian coordinates.
For option 2) you will have the possibility to specify a line by its two end-points in reduced or cartesian coordinates, or by it being perpendicular to some plane.
For option 3) and 4) many possibilities are offered,
including specifications thanks to points defined
in reduced coordinates, cartesian coordinates,
or atomic positions.
To continue the analysis, simply answer the questions of the code, that
should be sufficiently self-explanatory.
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Instead, supposing that you are treating a wavefunction file, you will be able
to perform the analysis of one wave function.
You will have to define
the k point, the number of the band, and possibly the spin-polarization or the spinor component.
Then, you will be asked whether you want to perform the angular component analysis.
You will have to provide the radius of the sphere(s) around each atom,
for which the angular analysis will be performed.
Finally, you will be given the choice between different formatting
of the wavefunction real-space data, including bare files, or XCrysDen formatted file.
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