Introduction to ASE - Quantum Espresso
Introduction to ASE - Quantum Espresso
Introduction to ASE - Quantum Espresso
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More <strong>ASE</strong> stuff<br />
Alternative <strong>to</strong> molecule() function:<br />
from ase import A<strong>to</strong>ms<br />
h2 = A<strong>to</strong>ms(’H2’, [(0, 0, 0), (0, 0, 0.74)])<br />
or:<br />
from ase.io import read<br />
h2 = read(’H2.traj’)<br />
There is also a bulk() function and, and, and ...<br />
Use <strong>ASE</strong>’s GUI called ag. It understands the same file-formats<br />
as <strong>ASE</strong>’s read() function: CIF, PDB, CUBE, XYZ, <strong>ASE</strong>’s .traj<br />
files and many mode.
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