chemical_looping

This repository contains the utility scripts for DFT calculations in this project

Name		Name	Last commit message	Last commit date
README.md		README.md
adsorbed_poscar.sh		adsorbed_poscar.sh
bulk_formation_energy.py		bulk_formation_energy.py
bulk_unit_energy.py		bulk_unit_energy.py
bulk_vacancy.py		bulk_vacancy.py
clean_vasp.sh		clean_vasp.sh
copy_metal_potcars.sh		copy_metal_potcars.sh
create_dir.sh		create_dir.sh
directory_vacancy.sh		directory_vacancy.sh
fixlayers.py		fixlayers.py
free_energy_calculator		free_energy_calculator
frequency_preparation.py		frequency_preparation.py
general_poscar.sh		general_poscar.sh
looping_poscar.sh		looping_poscar.sh
make_vacancy.py		make_vacancy.py
modify_uincar.py		modify_uincar.py
relax_convergence_adsorbate.sh		relax_convergence_adsorbate.sh
scf_data.sh		scf_data.sh
surface_formation_energy.py		surface_formation_energy.py
tight_convergence_adsorbate.sh		tight_convergence_adsorbate.sh
vacancy_formation_energy.py		vacancy_formation_energy.py

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