mirror of https://github.com/abinit/abinit.git
65 lines
2.9 KiB
Markdown
65 lines
2.9 KiB
Markdown
---
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authors: XG, RC, GMR, JFB, MCote
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---
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# the Cut3D utility
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This file explains the use and i/o parameters needed for the
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"Cut 3-Dimensional files" post-processor of the ABINIT package.
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This code is able to analyse the files produced by ABINIT, that contain
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3-Dimensional real space data, like all types of potential files, density
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files. Wavefunction files data can also be analysed: first, a k-point number,
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and the band number must be given, then, the corresponding wavefunction is transformed to real space.
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In all these cases, thanks to Cut3D, one can obtain 2-Dimensional data
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corresponding to a cut by a plane, or 1-Dimensional data along a line. One can
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also translate the original formatting into many different ones.
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Finally, one can also perform angular momenta analysis of wavefunctions with
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respect to any given atom, computation of the Hirshfeld atomic charge (starting from a density file).
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## 1 How to run cut3d
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To run cut3d, simply type:
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cut3d
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then, provide answer to the questions. You will have to give first the name of the unformatted file.
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For example, t1xo_DEN.
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## 2 Analyze most types of files, excluding wavefunction files
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Supposing that you are not treating a wavefunction file,
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you will have to choose between different possibilities:
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1. computation of data for a point, to be specified
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2. computation of data along a line, to be specified
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3. computation of data on a 2D grid, to be specified
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4. computation of data on a 3D grid, to be specified
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5. conversion to formatted file
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6. conversion to indexed formatted
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7. conversion to Molekel format
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8. conversion to 3D data with coordinates (tecplot ASCII format)
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9. output .xsf file for XCrysDen
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11. compute atomic charge using the Hirshfeld method
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For option 1) you will have the possibility to specify a point in reduced or cartesian coordinates.
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For option 2) you will have the possibility to specify a line by its two
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end-points in reduced or cartesian coordinates, or by it being perpendicular to some plane.
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For option 3) and 4) many possibilities are offered, including specifications
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thanks to points defined in reduced coordinates, cartesian coordinates, or atomic positions.
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To continue the analysis, simply answer the questions of the code, that should
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be sufficiently self-explanatory.
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## 3 Analyze wavefunction files
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Instead, supposing that you are treating a wavefunction file, you will be able
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to perform the analysis of one wave function. You will have to define the k
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point, the number of the band, and possibly the spin-polarization or the spinor component.
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Then, you will be asked whether you want to perform the angular component
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analysis. You will have to provide the radius of the sphere(s) around each
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atom, for which the angular analysis will be performed.
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Finally, you will be given the choice between different formatting of the
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wavefunction real-space data, including bare files, or XCrysDen formatted file.
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