How do you install Quantum ESPRESSO on Windows?
Open the [Program Path] tab of the Preference Panel, click the […] button of [Quantum ESPRESSO]. Register the pw.exe file in the bin folder of the Quantum ESPRESSO installation folder, and click [OK]. ※ By default,”C:¥Program Files¥Quantum ESPRESSO 64-bit 5.2.
How do I learn Quantum ESPRESSO?
- Visit youtube tutorial: https://www.youtube.com/channel/UCgQPek4ZSo_yL7wEjIhxvfA.
- Go through and follow quantum espresso tutorial PDFs.
- Explore and exercise on Energy calculation and Structure optimization (via by hand and automated) first.
- Find some publications/textbooks and learn how to interpret your data.
Can I run Quantum ESPRESSO in Windows?
The latest version available for Windows is 5.3. You can download it from here. The binaries available for both 32 and 64-bit versions. You can download them according to your pc configurations.
Does Quantum ESPRESSO work on Windows?
Quantum ESPRESSO is currently distributed as source packages, but binary packages for Linux, Mac OS X, and Windows are also available. Stable version (including support for NVidia GPUs) can be downloaded from: GitHub (recommended) or another repository.
How do you set up Quantum ESPRESSO?
- Choose and create a directory where to install Quantum ESPRESSO.
- Download in the chosen directory the package qe-XYZ.
- Uncompress and unpackage the file: tar -zxvf qe-XYZ.tar.gz On some machines the “-” is not needed, or the “z” flag (meaning “uncompress files compressed by gzip”) is not supported.
Which pseudopotential is best?
The best pseudopotential depends on the problem you want to solve and if you want to add spin-orbit effects or not. As a general rule PAW pseudos tend to be the best, but it depends on what you want to study. In the following link you can find a comparison of the different QE pseudopotentials.