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