Example jobs for QuantumEspresso can be found in a GitHub repository.
Examples in the above repository were created mainly for those who want to learn first-principles calculations. Basic calculations such as DOS and band structure can be practiced.
To use python scripts prepared, the following libralies need to be installed in advance while the python scripts are not absolutely necessary to run QE jobs.
- python
- pymatgen
- seekpath
- pyyaml
These python libralies can be installed with the following command. If you have troubles, you can skip this part.
pip install pymatgen seekpath seekpath pyyaml
pip install pymatgen --upgrade
NOTE: If you don't have python on your computer, you need to install python. Anaconda is a useful installer of a set of different python libraries: https://www.anaconda.com/products/distribution.
git clone https://github.com/masato1122/Examples_QE.git
If you don't have git command, download a zip file and unzip under the directory you like.
./examples/band_structure contains an example to calculate the electron band structure of silicon.
Move to this directory in your terminal with cd ./Examples_QE/examples/band_structure and
follow the description written in
https://github.com/masato1122/Examples_QE/tree/main/examples/band_structure.
will be uploaded...
This message means you don't have pymatgen. In this case, you need to install pymatgen as below.
pip install pymatgen