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.


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.


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.


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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  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 at 9:17

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