4.2. Minimal example

A minimal example for a DFT calculation using helium.


from eminus import Atoms, SCF

Create an Atoms object with helium at position (0,0,0)

atoms = Atoms("He", [0, 0, 0])

Create a SCF object…

scf = SCF(atoms)

…and start the calculation

scf.run()

Download 02_minimal_example.py