def testOptim(self):
ff = PyXtal_FF(model={'system': ["Si"]}, logo=False)
ff.run(mode='predict', mliap=bp_model)
calc = PyXtalFFCalculator(ff=ff)
si = bulk('Si', 'diamond', a=5.0, cubic=True)
si.set_calculator(calc)
si = optimize(si, box=True)
self.assertTrue(abs(si.get_cell()[0][0] - 5.469) < 1e-2)
metavar="file")
(options, args) = parser.parse_args()
# load calculator
#calc = PyXtalFFCalculator(mliap=options.file, logo=False)
ff = PyXtal_FF(model={'system': ["Si"]}, logo=False)
ff.run(mode='predict', mliap=options.file)
calc = PyXtalFFCalculator(ff=ff)
# initial structure and calculator
si = bulk('Si', 'diamond', a=5.0, cubic=True)
si.set_calculator(calc)
# geometry optimization
si = optimize(si, box=True)
print('equlirum cell para: ', si.get_cell()[0][0])
print('equlirum energy: ', si.get_potential_energy())
print('equlirum stress', -si.get_stress()/units.GPa)
#Elastic Properties
C, C_err = fit_elastic_constants(si, symmetry='cubic', optimizer=BFGS)
C /= units.GPa
print("Bulk modulus, Shear modulus, Young's modulus, Poisson's ratio")
k1, g1, e1, v1, k2, g2, e2, v2, k3, g3, e3, v3 = elastic_properties(C)
print(k1, g1, e1, v1)
print(k2, g2, e2, v2)
print(k3, g3, e3, v3)
# Phonon properties