Quantum Instant Coffee

An instant input file generator and plotting scripts for Quantum ESPRESSO and Wannier90

💡 About

Quantum Instant Coffee is a collection of Python scripts designed to easily generate batches of input files needed for the most common Quantum ESPRESSO and Wannier90 calculations. The current supported calculations include:

• Self-Consistent Field (scf)
• Projected Density of States (pdos)
• Projected Band Structure (projected_bands)
• Wannier interpolated bands (wannier)

The input files will be generated both with and without considering spin-orbit coupling and will be organized into their respective directories.

Current toolkit:

• init_calc.py
• plot_pbands.py
• plot_pdos.py (coming soon)
• compare_bands.py

📖 Usage

In order to use these scripts to generate the input files, first clone the repository into the main directory where you want to generate input files. Then, run init_calc.py as follows:

python init_calc.py <name-of-the-compound> <path-to-POSCAR-file>

The POSCAR file is a widely used format in VASP software, which stores the lattice vectors and atomic positions for a given compound. The init_calc.py script will generate a folder named <name-of-the-compound>, and within that folder, it will create subfolders with the following structure:

.
├── pdos
│   ├── <name-of-the-compound>_nscf.pw.in
│   └── <name-of-the-compound>.pdos.in
├── projected_bands
│   ├── <name-of-the-compound>.bands.in
│   ├── <name-of-the-compound>_bands.pw.in
│   └── <name-of-the-compound>.kpdos.in
├── scf
│   ├── <name-of-the-compound>_scf.pw.in
│   └── <name-of-the-compound>_vc_relax.pw.in
├── spin_orbit
│   ├── pdos
│   │   ├── <name-of-the-compound>_nscf_soc.pw.in
│   │   └── <name-of-the-compound>_soc.pdos.in
│   ├── projected_bands
│   │   ├── <name-of-the-compound>_bands_soc.pw.in
│   │   ├── <name-of-the-compound>_soc.bands.in
│   │   └── <name-of-the-compound>_soc.kpdos.in
│   ├── scf
│   │   ├── <name-of-the-compound>_scf_soc.pw.in
│   │   └── <name-of-the-compound>_vc_relax_soc.pw.in
│   └── wannier
│       ├── <name-of-the-compound>_nscf_wannier_soc.pw.in
│       ├── <name-of-the-compound>_soc.pw2wan.in
│       └── <name-of-the-compound>_wannier_soc.win
└── wannier
├── <name-of-the-compound>_nscf_wannier.pw.in
├── <name-of-the-compound>.pw2wan.in
└── <name-of-the-compound>_wannier.win

After successfully executing init_calc.py, the input files will be mostly ready. The only information missing is the pseudopotential files and atomic weights, which need to be added manually in the input scripts. Once you've done the usual calculations with Quantum ESPRESSO and Wannier90, you can run the plot_pbands.py script using the following command:

python plot_pbands.py <name-of-the-compound>

After successfully executing plot_pbands.py, the script will plot the projected bands for every atom in the structure.

To compare the wannier interpolated bands with DFT bands, run the following command:

python compare_bands.py <name-of-the-compound>

🏅 Acknowledgements

• kmesh.pl and projwfc_to_bands.awk scripts are provided by Quantum ESPRESSO
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