Introduction to ASE - Quantum Espresso
Introduction to ASE - Quantum Espresso
Introduction to ASE - Quantum Espresso
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The a<strong>to</strong>mic simulation environment (<strong>ASE</strong>) Python package<br />
Calcula<strong>to</strong>rs with <strong>ASE</strong> interface:<br />
We use <strong>ASE</strong> for structure optimization, molecular dynamics,<br />
handling constraints, nudged elastic band calculations, vibrational<br />
analysis, simulated STM images, calculation of Wannier<br />
functions, transport calculations and much more<br />
<strong>ASE</strong> also has a graphical user interface and a rich set of file-IO<br />
formats<br />
http://wiki.fysik.dtu.dk/ase
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