wsmorgan / pyniggli Goto Github PK

[[ -3.55271368e-15   1.90000000e+01   1.80000000e+01]
 [ -3.00000000e+00   2.20000000e+01   2.40000000e+01]
 [  3.00000000e+00   1.90000000e+01   1.80000000e+01]]

A = np.transpose([[1, 1, 2],[1.36603,-0.366025,-2],
                 [-1.67711,1.52701,-0.924951]])
B = reduced_cell(A)
B.niggli

RuntimeError: Could not reduce the cell in 100 iterations. This could be because of floating point error, try providing a smaller eps value.

[[-1.67711 , -0.68892 ,  1.      ],
 [ 1.52701 , -2.160985,  1.      ],
 [-0.924951,  0.924951,  2.      ]]