RedStar-Iron / echo

Electro-Chemical Optimizer

EChO

Electro-Chemical Optimizer

EChO is an toolkit for local optimization and transition state search of electrochemical interfaces under a fixed electrode potential and in a grand canonical ensemble of electrons.

Requirements

• Python 3.6 or higher
• ASE 3.22.1 or higher
• VASP 5.4.1 or higher, with VASPsol add-on

Installation

Simply download and unzip the tarball of the code, and then add the directory to your PYTHONPATH:

wget https://github.com/zishengz/echo/archive/refs/heads/main.zip
unzip main.zip
export PYTHONPATH=$PYTHONPATH:`pwd`/echo-main
rm main.zip

In the jobs submission script, besides the PYTHONPATH, you should also set some environment variables for the ASE interface to VASP:

export PYTHONPATH=$PYTHONPATH:/xxx/echo-main
export VASPHOME=/xxx/vasp.x.x.x/bin
export VASP_COMMAND="mpirun -n $NSLOTS $VASPHOME/vasp_std"
export VASP_PP_PATH=/xxx/potentials/

The VASP_COMMAND would vary from machine to machine, depending on job scheduler and number of cores to use. You may need to adjust it yourself (and the script header, of course).

Tutorials

See the examples folder.