root / ase / test / emt.py @ 13
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| 1 | 1 | tkerber | import numpy as np |
|---|---|---|---|
| 2 | 1 | tkerber | from ase.calculators.emt import EMT |
| 3 | 1 | tkerber | from ase import Atoms |
| 4 | 1 | tkerber | |
| 5 | 1 | tkerber | a = 3.60
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| 6 | 1 | tkerber | b = a / 2
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| 7 | 1 | tkerber | cu = Atoms('Cu',
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| 8 | 1 | tkerber | positions=[(0, 0, 0)], |
| 9 | 1 | tkerber | cell=[(0, b, b),
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| 10 | 1 | tkerber | (b, 0, b),
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| 11 | 1 | tkerber | (b, b, 0)],
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| 12 | 1 | tkerber | pbc=1,
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| 13 | 1 | tkerber | calculator=EMT()) |
| 14 | 1 | tkerber | e0 = cu.get_potential_energy() |
| 15 | 1 | tkerber | print e0
|
| 16 | 1 | tkerber | |
| 17 | 1 | tkerber | cu.set_cell(cu.get_cell() * 1.001, scale_atoms=True) |
| 18 | 1 | tkerber | e1 = cu.get_potential_energy() |
| 19 | 1 | tkerber | V = a**3 / 4 |
| 20 | 1 | tkerber | B = 2 * (e1 - e0) / 0.003**2 / V * 160.2 |
| 21 | 1 | tkerber | print B
|
| 22 | 1 | tkerber | |
| 23 | 1 | tkerber | for i in range(4): |
| 24 | 1 | tkerber | x = 0.001 * i
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| 25 | 1 | tkerber | A = np.array([(x, b, b+x), |
| 26 | 1 | tkerber | (b, 0, b),
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| 27 | 1 | tkerber | (b, b, 0)])
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| 28 | 1 | tkerber | cu.set_cell(A, scale_atoms=True)
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| 29 | 1 | tkerber | e = cu.get_potential_energy() - e0 |
| 30 | 1 | tkerber | if i == 0: |
| 31 | 1 | tkerber | print i, e
|
| 32 | 1 | tkerber | else:
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| 33 | 1 | tkerber | print i, e, e / x**2 |
| 34 | 1 | tkerber | |
| 35 | 1 | tkerber | A = np.array([(0, b, b),
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| 36 | 1 | tkerber | (b, 0, b),
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| 37 | 1 | tkerber | (6*b, 6*b, 0)]) |
| 38 | 1 | tkerber | R = np.zeros((2, 3)) |
| 39 | 1 | tkerber | for i in range(1, 2): |
| 40 | 1 | tkerber | R[i] = i * A[2] / 6 |
| 41 | 1 | tkerber | print (Atoms('Cu2', positions=R, |
| 42 | 1 | tkerber | pbc=1, cell=A,
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| 43 | 1 | tkerber | calculator=EMT()).get_potential_energy() - 2 * e0) / 2 |
| 44 | 1 | tkerber | |
| 45 | 1 | tkerber | A = np.array([(0, b, b),
|
| 46 | 1 | tkerber | (b, 0, b),
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| 47 | 1 | tkerber | (10*b, 10*b, 0)]) |
| 48 | 1 | tkerber | R = np.zeros((3, 3)) |
| 49 | 1 | tkerber | for i in range(1, 3): |
| 50 | 1 | tkerber | R[i] = i * A[2] / 10 |
| 51 | 1 | tkerber | print (Atoms('Cu3', positions=R, |
| 52 | 1 | tkerber | pbc=1, cell=A,
|
| 53 | 1 | tkerber | calculator=EMT()).get_potential_energy() - 3 * e0) / 2 |
| 54 | 1 | tkerber | |
| 55 | 1 | tkerber | A = np.array([(0, b, b),
|
| 56 | 1 | tkerber | (b, 0, b),
|
| 57 | 1 | tkerber | (b, b, 0)])
|
| 58 | 1 | tkerber | R = np.zeros((3, 3)) |
| 59 | 1 | tkerber | for i in range(1, 3): |
| 60 | 1 | tkerber | R[i] = i * A[2]
|
| 61 | 1 | tkerber | print (Atoms('Cu3', positions=R, |
| 62 | 1 | tkerber | pbc=(1, 1, 0), cell=A, |
| 63 | 1 | tkerber | calculator=EMT()).get_potential_energy() - 3 * e0) / 2 |