https://github.com/pierre-24/ec-interface
Code to create EC interface calculations with VASP and extract data
https://github.com/pierre-24/ec-interface
ec-interface vasp vasp-processing
Last synced: about 1 month ago
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Code to create EC interface calculations with VASP and extract data
- Host: GitHub
- URL: https://github.com/pierre-24/ec-interface
- Owner: pierre-24
- License: mit
- Created: 2023-09-18T16:46:16.000Z (over 1 year ago)
- Default Branch: main
- Last Pushed: 2024-10-23T14:49:27.000Z (7 months ago)
- Last Synced: 2024-10-23T18:12:04.345Z (7 months ago)
- Topics: ec-interface, vasp, vasp-processing
- Language: Python
- Homepage: https://pubs.acs.org/doi/10.1021/acs.jctc.1c01237
- Size: 5.25 MB
- Stars: 3
- Watchers: 2
- Forks: 0
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# `ec-interface`
A small code to create EC interface calculations with VASP and extract the corresponding data out of them.
Inspired by [this code](https://gitlab.com/icgm-d5/EC-Interfaces/) written by Arthur Hagopian and Jean-Sebastien Filhol and published with [10.1021/acs.jctc.1c01237](https://doi.org/10.1021/acs.jctc.1c01237).
Even if you use the code from this repository, please cite their paper.
# Installation, usage, & contributions
Refer to [this document](./DOCUMENTATION.md) for more details.
Overview of the workflow:
```bash
# 1. Create a directory with INCAR, KPOINTS, POSCAR, & POTCAR
# 2. Get NZC (number of electrons in the system without charge)
NE=$(ei-get-nzc POSCAR POTCAR)
# 3. Create a YML file (you need to adapt the numbers!)
echo -e "ne_zc: $NE\nne_added: 0.1\nne_removed: 0.1\nstep: 0.01" > ec_interface.yml
# 4. Make all directories
ei-make-directories
# 5. Run VASP in each directory
# 6. Extract data from calculations
ei-extract-data
# 7. Compute FEE
ei-compute-fee > results.csv
```