Introduction to ASE - Quantum Espresso
Introduction to ASE - Quantum Espresso
Introduction to ASE - Quantum Espresso
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<strong>ASE</strong>-calcula<strong>to</strong>r interface<br />
For <strong>ASE</strong>, a calcula<strong>to</strong>r is a black box that can calculate energies, forces<br />
and stresses. From <strong>ASE</strong> it will get:<br />
a<strong>to</strong>mic positions<br />
a<strong>to</strong>mic numbers<br />
the unit cell<br />
boundary conditions<br />
and maybe also magnetic moments and charges.<br />
More advanced interface:<br />
Eigenvalues.<br />
Electron densities.<br />
Wave functions.<br />
...
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