root / ase / optimize / test / Cu_bulk.py @ 1
Historique | Voir | Annoter | Télécharger (447 octet)
| 1 |
from ase.calculators.emt import EMT |
|---|---|
| 2 |
from ase.lattice.cubic import FaceCenteredCubic |
| 3 |
from ase.optimize.test import run_test |
| 4 |
|
| 5 |
name = 'Cu_bulk'
|
| 6 |
|
| 7 |
def get_atoms(): |
| 8 |
atoms = FaceCenteredCubic(directions=[[1,-1,0], [1,1,0], [0,0,1]], |
| 9 |
size=(3,3,3), symbol='Cu', pbc=(1,1,1)) |
| 10 |
atoms.rattle(stdev=0.1,seed=42) |
| 11 |
return atoms
|
| 12 |
|
| 13 |
def get_calculator(): |
| 14 |
return EMT()
|
| 15 |
|
| 16 |
run_test(get_atoms, get_calculator, name, fmax=0.02)
|