13

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 ...


11

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 ...


7

Yes, I saw your post on the forum - not sure why that commit didn't make it in, but I have a pull-request now. The long and short is that while the main "guts" of Avogadro 2 are finished, there's a lot of small pieces that need to be done (case in point). Help is always welcome - there are plenty of tasks that can be done in a few hours for anyone ...


6

In the meantime I have found a couple of solutions and I am listing them here for other users, as frankly not many packages allow to easily (via mouse) select atoms and delete them. you can use chimera as it offers the same feature via CTRL+mouse: https://www.cgl.ucsf.edu/chimera/data/downloads/1.15/linux_x86_64.html and then menu Actions -> Atoms/Bonds -...


6

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 ...


4

Yesterday I was browsing the webpage of the biologist Logan Donaldson and agree 100% with this quote: "As structural studies also have a computational component, a willingness to use computers (UNIX-based systems) is a must." Trust me: it is better to learn the command line. I'm speaking from experience since I have had many students working with ...


Only top voted, non community-wiki answers of a minimum length are eligible