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Can some one please help me in installing Quantum Espresso? Is the software available for Windows or it only for Linux? And I read that Burai is GUI for Quantum Espresso, is it?

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  • $\begingroup$ This seems a little too broad. Can you narrow down your question and explain where you have ran into problems/what you have tried so far? For example, have you tried to download from the Quantum Espresso website or build from source pulling from the Gitlab repo? $\endgroup$
    – Tyberius
    Mar 14 at 17:21

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Quantum Espersso is available on Linux, and you can install it from the repository using the command sudo apt-get install quantum-espresso it would probably install the version 6.x which might be good enough in most cases. But if you need the latest version, you can get the source files for the repository from GitLab and build it on your own. The landing page has detailed instructions on how to obtain the code and build it.

BURAI is one of the GUIs for Quantum Espresso and as far my understanding goes there are two more GUIs names XCrysDen and PWgui available for Quantum Espresso.

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Windows or Linux?

Quantum ESPRESSO can be installed on any Linux environment. It is also available on Windows using MinGW, Cygwin or Windows Subsystem for Linux (WSL). Alternatively, you can install BURAI (A JRE GUI for an older version of QE) on Windows or Linux.

I highly recommend installing the command line version for actual calculation. But you may want to use BURAI for learning purposes. BURAI is very limited in terms of what it can do. For installation instruction on windows, see this section on QE's official website. For installation in Linux, you can follow the step by step tutorial in this answer. You may prefer the second option mentioned there because you will have less control over the compilation in the first option.

What is BURAI?

BURAI is known as a GUI for Quantum ESPRESSO. However, I think it's misleading. The features are almost entirely limited to pw.x. That means using BURAI, you can run the pw.x and some related post-processing tools such as dos.x, bands.x etc. Some relaxation calculation can be run too. But to the best of my knowledge, it cannot run ph.x or NEB or TDDFT etc. These features are marked as coming soon but the BURAI project seems discontinued for more than 7 years! You may still want to use it as a tool to visualize your structure, build supercell/slabs, getting a templated input file, etc.

As Hemanth mentioned in the other answer, you can use PWgui. PWgui let you create the input files and subsequently you can run calculations using the input files as long as you know the path of the executables. If you want an intelligent input builder which will automatically fill the suggested values, you can try QE input generator. You can also use XCrysDen to visualize your input/output file structure but it is not a GUI of QE. It's more like a structure visualizer. To use XCrySDen with QE:

xcrysden --pwi your_input_file

or

xcrysden --pwo your_output_file
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