# DFT PAW physical adsorption simulations and analysis with GPAW+ASE

## Running simulations:
1. **cd** to target simulation directory
2. gpaw -P 6 python prepare_adsorbent.py
3. gpaw -P 6 python prepare_adsorbate.py
2. gpaw -P 6 python adsorption.py

## Analyzing results:
1. **cd** to the directory with this **README.md**
2. python .../analysis.py