A small code to create EC interface calculations with VASP and extract the corresponding data out of them.
Inspired by this code written by Arthur Hagopian and Jean-Sebastien Filhol and published with 10.1021/acs.jctc.1c01237. Even if you use the code from this repository, please cite their paper.
Refer to this document for more details.
Overview of the workflow:
# 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