root / ase / examples / Al100.py @ 3
Historique | Voir | Annoter | Télécharger (240 octet)
| 1 | 1 | tkerber | from ase import Atom, Atoms |
|---|---|---|---|
| 2 | 1 | tkerber | from gpaw import GPAW |
| 3 | 1 | tkerber | a = 4.0
|
| 4 | 1 | tkerber | b = a / 2**.5 |
| 5 | 1 | tkerber | L = 7.0
|
| 6 | 1 | tkerber | al = Atoms([Atom('Al')], cell=(b, b, L), pbc=True) |
| 7 | 1 | tkerber | calc = GPAW(kpts=(4, 4, 1)) |
| 8 | 1 | tkerber | al.set_calculator(calc) |
| 9 | 1 | tkerber | al.get_potential_energy() |
| 10 | 1 | tkerber | calc.write('Al100.gpw', 'all') |