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