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I am very interested in doing transport calculation with SIESTA.

My problem is that it is a little hard for me to understand and setup the input files to be used with TranSIESTA (the module that do the transmission and I-V curve simulations).

Do you know any software/server/GUI that can prepare such input? I am thinking in something in the same direction like Virtual NanoLab from the QuantumATK.

Here is an example of how the old Virtual NanoLab works.

Note: I am involved in many other projects that demand huge amounts of time dedicated to them. That's why I am looking to speed up some things here.

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They do not have an easy interface, however, there are some tutorials and examples that can be used, you can use as an input parameter: github.com/siesta-project/tutorials.

The input file is in .fdf, you can try to generate only the structure through nanolab> 2015 with commercial or academic version.

But the calculator will always be set manually, with the flags themselves.

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This is not the exact response to your question, but I would like to present a very good youtube channel QuantumNerd. Its content is vast and interesting, concerning materials simulation. Recently, he posted a video about a project of making multi-platform GUI for Quantum ESPRESSO, he mentioned though the possibility of growing the project to other DFT engines.

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GUI4dft - A SIESTA oriented GUI

GUI4dft is a new Graphical User Interface for Density Functional Theory for users of SIESTA. GUI4dft is written in Python language, falls under an MIT license and is a free cross-platform software. GUI4dft allows the user to work with standard SIESTA files and prepare manuscript-quality figures of the atomic structure and properties such as three-dimensional charge density distributions, DOS, PDOS, and band structure. The program is cross-platform due to the fact that it is written in Python 3 and uses the PyQt5, OpenGL, Scipy, Numpy and Scikit-image 1 modules available in major operating systems.

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References:

  1. Sozykin, S. A. "GUI4dft—A SIESTA oriented GUI." Computer Physics Communications 262 (2021): 107843.
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    $\begingroup$ @NikeDattani :) $\endgroup$
    – Thomas ♦
    Mar 22, 2021 at 9:17

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