Help file for the Cut3D utility of the ABINIT package.
This file explains the use and i/o parameters needed for
the "Cut 3-Dimensional files" code of the ABINIT package.
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).
Copyright (C) 1998-2017 ABINIT group (XG,RC,GMR,JFB,MCote,JBattacharjee)
This file is distributed under the terms of the GNU General Public License, see
~abinit/COPYING or
http://www.gnu.org/copyleft/gpl.txt .
For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
To run cut3d, simply type :
cut3d
then, provide answer to the questions.
You will have to give first the name of the unformatted file. For example, t1xo_DEN.
1. Most types of files, excluding wavefunction files
Supposing that you are not treating a wavefunction file, you will have to choose between different possibilities :
- 1) computation of data for a point, to be specified
- 2) computation of data along a line, to be specified
- 3) computation of data on a 2D grid, to be specified
- 4) computation of data on a 3D grid, to be specified
- 5) conversion to formatted file
- 6) conversion to indexed formatted
- 7) conversion to Molekel format
- 8) conversion to 3D data with coordinates (tecplot ASCII format)
- 9) output .xsf file for XCrysDen
- 11) compute atomic charge using the Hirshfeld method
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.
2. Wavefunction files
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.