element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 18:15:01 -552.158154 5.1565 BFGS: 1 18:15:01 -558.545180 2.4192 BFGS: 2 18:15:02 -561.016638 1.3486 BFGS: 3 18:15:03 -563.278953 1.1937 BFGS: 4 18:15:05 -565.212510 0.9764 BFGS: 5 18:15:06 -566.758789 0.6936 BFGS: 6 18:15:07 -567.835246 0.3487 BFGS: 7 18:15:08 -568.358214 0.2880 BFGS: 8 18:15:09 -568.462482 0.1915 BFGS: 9 18:15:10 -568.545980 0.1204 BFGS: 10 18:15:11 -568.548493 0.1163 BFGS: 11 18:15:12 -568.549318 0.1148 BFGS: 12 18:15:14 -568.553009 0.1084 BFGS: 13 18:15:16 -568.559178 0.0982 BFGS: 14 18:15:17 -568.568792 0.0836 BFGS: 15 18:15:18 -568.578484 0.0707 BFGS: 16 18:15:19 -568.588263 0.0631 BFGS: 17 18:15:20 -568.597751 0.0637 BFGS: 18 18:15:21 -568.606661 0.0611 BFGS: 19 18:15:22 -568.614840 0.0558 BFGS: 20 18:15:23 -568.622173 0.0478 BFGS: 21 18:15:24 -568.628466 0.0378 BFGS: 22 18:15:26 -568.633267 0.0322 BFGS: 23 18:15:27 -568.635084 0.0186 BFGS: 24 18:15:28 -568.635618 0.0074 BFGS: 25 18:15:29 -568.635767 0.0009 BFGS: 26 18:15:31 -568.635773 0.0002 BFGS: 27 18:15:32 -568.635773 0.0000 BFGS: 28 18:15:33 -568.635773 0.0000 BFGS: 29 18:15:34 -568.635773 0.0000 BFGS: 30 18:15:35 -568.635773 0.0000 BFGS: 31 18:15:36 -568.635773 0.0000 Minimization converged after 31 steps. Maximum force component: 2.9090232626189874e-09 eV/Angstrom Maximum stress component: 1.1519551150663736e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.73328396e-32 0.00000000e+00] [2.75673801e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.03482972e-01 9.03482972e-01 9.03482972e-01] [9.65170276e-02 5.96517028e-01 4.03482972e-01] [5.96517028e-01 4.03482972e-01 9.65170276e-02] [4.03482972e-01 9.65170276e-02 5.96517028e-01] [6.53482972e-01 1.53482972e-01 8.46517028e-01] [3.46517028e-01 3.46517028e-01 3.46517028e-01] [1.53482972e-01 8.46517028e-01 6.53482972e-01] [8.46517028e-01 6.53482972e-01 1.53482972e-01] [1.53482972e-01 6.53482972e-01 8.46517028e-01] [6.53482972e-01 8.46517028e-01 1.53482972e-01] [8.46517028e-01 1.53482972e-01 6.53482972e-01] [5.96517028e-01 9.65170276e-02 4.03482972e-01] [9.65170276e-02 4.03482972e-01 5.96517028e-01] [4.03482972e-01 5.96517028e-01 9.65170276e-02] [9.03482972e-01 4.03482972e-01 4.03482972e-01] [9.65170276e-02 9.65170276e-02 9.03482972e-01] [5.96517028e-01 9.03482972e-01 5.96517028e-01] [6.53482972e-01 6.53482972e-01 3.46517028e-01] [3.46517028e-01 8.46517028e-01 8.46517028e-01] [1.53482972e-01 3.46517028e-01 1.53482972e-01] [1.53482972e-01 1.53482972e-01 3.46517028e-01] [6.53482972e-01 3.46517028e-01 6.53482972e-01] [5.96517028e-01 5.96517028e-01 9.03482972e-01] [9.65170276e-02 9.03482972e-01 9.65170276e-02] [4.03482972e-01 9.03482972e-01 4.03482972e-01] [9.03482972e-01 9.65170276e-02 9.65170276e-02] [8.46517028e-01 3.46517028e-01 8.46517028e-01] [3.46517028e-01 6.53482972e-01 6.53482972e-01] [3.46517028e-01 1.53482972e-01 1.53482972e-01] [9.03482972e-01 5.96517028e-01 5.96517028e-01] [4.03482972e-01 4.03482972e-01 9.03482972e-01] [8.46517028e-01 8.46517028e-01 3.46517028e-01] [4.40654542e-01 4.40654542e-01 2.57102500e-01] [5.59345458e-01 5.93454580e-02 7.57102500e-01] [5.93454580e-02 9.40654542e-01 7.42897500e-01] [9.40654542e-01 5.59345458e-01 2.42897500e-01] [2.57102500e-01 4.40654542e-01 4.40654542e-01] [7.57102500e-01 5.59345458e-01 5.93454580e-02] [7.42897500e-01 5.93454580e-02 9.40654542e-01] [2.42897500e-01 9.40654542e-01 5.59345458e-01] [4.40654542e-01 2.57102500e-01 4.40654542e-01] [5.93454580e-02 7.57102500e-01 5.59345458e-01] [9.40654542e-01 7.42897500e-01 5.93454580e-02] [5.59345458e-01 2.42897500e-01 9.40654542e-01] [1.90654542e-01 6.90654542e-01 4.92897500e-01] [8.09345458e-01 8.09345458e-01 9.92897500e-01] [6.90654542e-01 3.09345458e-01 7.10249989e-03] [3.09345458e-01 1.90654542e-01 5.07102500e-01] [1.90654542e-01 5.07102500e-01 3.09345458e-01] [3.09345458e-01 7.10249989e-03 6.90654542e-01] [8.09345458e-01 9.92897500e-01 8.09345458e-01] [6.90654542e-01 4.92897500e-01 1.90654542e-01] [7.10249989e-03 6.90654542e-01 3.09345458e-01] [5.07102500e-01 3.09345458e-01 1.90654542e-01] [4.92897500e-01 1.90654542e-01 6.90654542e-01] [9.92897500e-01 8.09345458e-01 8.09345458e-01] [6.90654542e-01 1.90654542e-01 4.92897500e-01] [1.90654542e-01 3.09345458e-01 5.07102500e-01] [3.09345458e-01 6.90654542e-01 7.10249989e-03] [4.92897500e-01 6.90654542e-01 1.90654542e-01] [5.07102500e-01 1.90654542e-01 3.09345458e-01] [7.10249989e-03 3.09345458e-01 6.90654542e-01] [1.90654542e-01 4.92897500e-01 6.90654542e-01] [3.09345458e-01 5.07102500e-01 1.90654542e-01] [6.90654542e-01 7.10249989e-03 3.09345458e-01] [5.93454580e-02 5.59345458e-01 7.57102500e-01] [5.59345458e-01 9.40654542e-01 2.42897500e-01] [9.40654542e-01 5.93454580e-02 7.42897500e-01] [5.93454580e-02 7.42897500e-01 9.40654542e-01] [9.40654542e-01 2.42897500e-01 5.59345458e-01] [5.59345458e-01 7.57102500e-01 5.93454580e-02] [2.42897500e-01 5.59345458e-01 9.40654542e-01] [7.42897500e-01 9.40654542e-01 5.93454580e-02] [7.57102500e-01 5.93454580e-02 5.59345458e-01] [4.40654542e-01 9.40654542e-01 7.57102500e-01] [5.59345458e-01 5.59345458e-01 2.57102500e-01] [5.93454580e-02 4.40654542e-01 2.42897500e-01] [2.57102500e-01 9.40654542e-01 9.40654542e-01] [7.42897500e-01 5.59345458e-01 4.40654542e-01] [2.42897500e-01 4.40654542e-01 5.93454580e-02] [4.40654542e-01 7.57102500e-01 9.40654542e-01] [5.93454580e-02 2.57102500e-01 5.93454580e-02] [5.59345458e-01 7.42897500e-01 4.40654542e-01] [1.90654542e-01 1.90654542e-01 9.92897500e-01] [8.09345458e-01 3.09345458e-01 4.92897500e-01] [6.90654542e-01 8.09345458e-01 5.07102500e-01] [1.90654542e-01 7.10249989e-03 8.09345458e-01] [8.09345458e-01 4.92897500e-01 3.09345458e-01] [6.90654542e-01 9.92897500e-01 6.90654542e-01] [7.10249989e-03 1.90654542e-01 8.09345458e-01] [5.07102500e-01 8.09345458e-01 6.90654542e-01] [9.92897500e-01 3.09345458e-01 3.09345458e-01] [6.90654542e-01 6.90654542e-01 9.92897500e-01] [1.90654542e-01 8.09345458e-01 7.10249989e-03] [5.07102500e-01 6.90654542e-01 8.09345458e-01] [7.10249989e-03 8.09345458e-01 1.90654542e-01] [1.90654542e-01 9.92897500e-01 1.90654542e-01] [6.90654542e-01 5.07102500e-01 8.09345458e-01] [5.93454580e-02 5.93454580e-02 2.57102500e-01] [5.59345458e-01 4.40654542e-01 7.42897500e-01] [5.93454580e-02 2.42897500e-01 4.40654542e-01] [5.59345458e-01 2.57102500e-01 5.59345458e-01] [2.42897500e-01 5.93454580e-02 4.40654542e-01] [7.42897500e-01 4.40654542e-01 5.59345458e-01] [9.40654542e-01 4.40654542e-01 7.57102500e-01] [4.40654542e-01 5.59345458e-01 7.42897500e-01] [7.57102500e-01 4.40654542e-01 9.40654542e-01] [2.57102500e-01 5.59345458e-01 5.59345458e-01] [9.40654542e-01 2.57102500e-01 9.40654542e-01] [4.40654542e-01 7.42897500e-01 5.59345458e-01] [3.09345458e-01 8.09345458e-01 4.92897500e-01] [8.09345458e-01 1.90654542e-01 7.10249989e-03] [8.09345458e-01 7.10249989e-03 1.90654542e-01] [3.09345458e-01 9.92897500e-01 3.09345458e-01] [9.92897500e-01 1.90654542e-01 1.90654542e-01] [4.92897500e-01 8.09345458e-01 3.09345458e-01] [8.09345458e-01 6.90654542e-01 5.07102500e-01] [9.92897500e-01 6.90654542e-01 6.90654542e-01] [8.09345458e-01 5.07102500e-01 6.90654542e-01] [4.40654542e-01 5.93454580e-02 2.42897500e-01] [4.40654542e-01 2.42897500e-01 5.93454580e-02] [2.57102500e-01 5.93454580e-02 5.93454580e-02] [9.40654542e-01 9.40654542e-01 2.57102500e-01] [7.57102500e-01 9.40654542e-01 4.40654542e-01] [9.40654542e-01 7.57102500e-01 4.40654542e-01] [3.09345458e-01 3.09345458e-01 9.92897500e-01] [3.09345458e-01 4.92897500e-01 8.09345458e-01] [4.92897500e-01 3.09345458e-01 8.09345458e-01]] cellpar = Cell([[14.680802459078114, -8.062829605107468e-33, -1.6522580418419285e-32], [-2.3952338934929602e-32, 14.680802459078114, -5.618171857156995e-18], [6.050215884768458e-32, -5.61817185715704e-18, 14.680802459078114]]) forces = [[-7.84137732e-31 1.62859375e-30 2.11114005e-31] [ 1.38732060e-30 -2.56352720e-31 4.82546297e-31] [-8.82154948e-31 -5.76793620e-31 4.97625868e-31] [ 1.18374638e-30 -3.61909722e-31 -1.20636574e-31] [-3.61909722e-31 -6.03182871e-31 -4.75006511e-31] [ 7.84137732e-31 -8.44456019e-31 -6.03182871e-32] [-6.78580730e-31 2.23177662e-30 -3.92068866e-31] [ 1.08572917e-30 4.82546297e-31 -1.08572917e-30] [-6.83384602e-10 -6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 -6.83384602e-10 6.83384602e-10] [-6.83384602e-10 6.83384602e-10 6.83384602e-10] [-6.83384602e-10 -6.83384602e-10 6.83384602e-10] [ 6.83384602e-10 6.83384602e-10 6.83384602e-10] [-6.83384602e-10 6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 -6.83384602e-10 -6.83384602e-10] [-6.83384602e-10 -6.83384602e-10 6.83384602e-10] [-6.83384602e-10 6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 -6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 -6.83384602e-10 6.83384602e-10] [-6.83384602e-10 6.83384602e-10 6.83384602e-10] [-6.83384602e-10 -6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 -6.83384602e-10 6.83384602e-10] [-6.83384602e-10 -6.83384602e-10 6.83384602e-10] [ 6.83384602e-10 6.83384602e-10 6.83384602e-10] [-6.83384602e-10 6.83384602e-10 -6.83384602e-10] [-6.83384602e-10 -6.83384602e-10 6.83384602e-10] [-6.83384602e-10 6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 -6.83384602e-10 6.83384602e-10] [-6.83384602e-10 -6.83384602e-10 -6.83384602e-10] [-6.83384602e-10 6.83384602e-10 6.83384602e-10] [ 6.83384602e-10 6.83384602e-10 6.83384602e-10] [ 6.83384602e-10 -6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 -6.83384602e-10 -6.83384602e-10] [-6.83384602e-10 6.83384602e-10 6.83384602e-10] [-6.83384602e-10 -6.83384602e-10 -6.83384602e-10] [ 6.83384602e-10 6.83384602e-10 6.83384602e-10] [ 4.92113982e-10 4.92113982e-10 2.90902326e-09] [-4.92113982e-10 -4.92113982e-10 2.90902326e-09] [-4.92113982e-10 4.92113982e-10 -2.90902326e-09] [ 4.92113982e-10 -4.92113982e-10 -2.90902326e-09] [ 2.90902326e-09 4.92113982e-10 4.92113982e-10] [ 2.90902326e-09 -4.92113982e-10 -4.92113982e-10] [-2.90902326e-09 -4.92113982e-10 4.92113982e-10] [-2.90902326e-09 4.92113982e-10 -4.92113982e-10] [ 4.92113982e-10 2.90902326e-09 4.92113982e-10] [-4.92113982e-10 2.90902326e-09 -4.92113982e-10] [ 4.92113982e-10 -2.90902326e-09 -4.92113982e-10] [-4.92113982e-10 -2.90902326e-09 4.92113982e-10] [ 4.92113982e-10 4.92113982e-10 -2.90902326e-09] [-4.92113982e-10 -4.92113982e-10 -2.90902326e-09] [ 4.92113982e-10 -4.92113982e-10 2.90902326e-09] [-4.92113982e-10 4.92113982e-10 2.90902326e-09] [ 4.92113982e-10 2.90902326e-09 -4.92113982e-10] [-4.92113982e-10 2.90902326e-09 4.92113982e-10] [-4.92113982e-10 -2.90902326e-09 -4.92113982e-10] [ 4.92113982e-10 -2.90902326e-09 4.92113982e-10] [ 2.90902326e-09 4.92113982e-10 -4.92113982e-10] [ 2.90902326e-09 -4.92113982e-10 4.92113982e-10] [-2.90902326e-09 4.92113982e-10 4.92113982e-10] [-2.90902326e-09 -4.92113982e-10 -4.92113982e-10] [ 4.92113982e-10 4.92113982e-10 -2.90902326e-09] [ 4.92113982e-10 -4.92113982e-10 2.90902326e-09] [-4.92113982e-10 4.92113982e-10 2.90902326e-09] [-2.90902326e-09 4.92113982e-10 4.92113982e-10] [ 2.90902326e-09 4.92113982e-10 -4.92113982e-10] [ 2.90902326e-09 -4.92113982e-10 4.92113982e-10] [ 4.92113982e-10 -2.90902326e-09 4.92113982e-10] [-4.92113982e-10 2.90902326e-09 4.92113982e-10] [ 4.92113982e-10 2.90902326e-09 -4.92113982e-10] [-4.92113982e-10 -4.92113982e-10 2.90902326e-09] [-4.92113982e-10 4.92113982e-10 -2.90902326e-09] [ 4.92113982e-10 -4.92113982e-10 -2.90902326e-09] [-4.92113982e-10 -2.90902326e-09 4.92113982e-10] [ 4.92113982e-10 -2.90902326e-09 -4.92113982e-10] [-4.92113982e-10 2.90902326e-09 -4.92113982e-10] [-2.90902326e-09 -4.92113982e-10 4.92113982e-10] [-2.90902326e-09 4.92113982e-10 -4.92113982e-10] [ 2.90902326e-09 -4.92113982e-10 -4.92113982e-10] [ 4.92113982e-10 4.92113982e-10 2.90902326e-09] [-4.92113982e-10 -4.92113982e-10 2.90902326e-09] [-4.92113982e-10 4.92113982e-10 -2.90902326e-09] [ 2.90902326e-09 4.92113982e-10 4.92113982e-10] [-2.90902326e-09 -4.92113982e-10 4.92113982e-10] [-2.90902326e-09 4.92113982e-10 -4.92113982e-10] [ 4.92113982e-10 2.90902326e-09 4.92113982e-10] [-4.92113982e-10 2.90902326e-09 -4.92113982e-10] [-4.92113982e-10 -2.90902326e-09 4.92113982e-10] [ 4.92113982e-10 4.92113982e-10 -2.90902326e-09] [-4.92113982e-10 -4.92113982e-10 -2.90902326e-09] [ 4.92113982e-10 -4.92113982e-10 2.90902326e-09] [ 4.92113982e-10 2.90902326e-09 -4.92113982e-10] [-4.92113982e-10 -2.90902326e-09 -4.92113982e-10] [ 4.92113982e-10 -2.90902326e-09 4.92113982e-10] [ 2.90902326e-09 4.92113982e-10 -4.92113982e-10] [ 2.90902326e-09 -4.92113982e-10 4.92113982e-10] [-2.90902326e-09 -4.92113982e-10 -4.92113982e-10] [ 4.92113982e-10 4.92113982e-10 -2.90902326e-09] [ 4.92113982e-10 -4.92113982e-10 2.90902326e-09] [ 2.90902326e-09 4.92113982e-10 -4.92113982e-10] [ 2.90902326e-09 -4.92113982e-10 4.92113982e-10] [ 4.92113982e-10 -2.90902326e-09 4.92113982e-10] [ 4.92113982e-10 2.90902326e-09 -4.92113982e-10] [-4.92113982e-10 -4.92113982e-10 2.90902326e-09] [-4.92113982e-10 4.92113982e-10 -2.90902326e-09] [-4.92113982e-10 -2.90902326e-09 4.92113982e-10] [-4.92113982e-10 2.90902326e-09 -4.92113982e-10] [-2.90902326e-09 -4.92113982e-10 4.92113982e-10] [-2.90902326e-09 4.92113982e-10 -4.92113982e-10] [ 4.92113982e-10 4.92113982e-10 2.90902326e-09] [ 4.92113982e-10 -4.92113982e-10 -2.90902326e-09] [ 2.90902326e-09 4.92113982e-10 4.92113982e-10] [ 2.90902326e-09 -4.92113982e-10 -4.92113982e-10] [ 4.92113982e-10 2.90902326e-09 4.92113982e-10] [ 4.92113982e-10 -2.90902326e-09 -4.92113982e-10] [-4.92113982e-10 -4.92113982e-10 -2.90902326e-09] [-4.92113982e-10 4.92113982e-10 2.90902326e-09] [-4.92113982e-10 2.90902326e-09 4.92113982e-10] [-4.92113982e-10 -2.90902326e-09 -4.92113982e-10] [-2.90902326e-09 4.92113982e-10 4.92113982e-10] [-2.90902326e-09 -4.92113982e-10 -4.92113982e-10] [-4.92113982e-10 4.92113982e-10 2.90902326e-09] [-2.90902326e-09 4.92113982e-10 4.92113982e-10] [-4.92113982e-10 2.90902326e-09 4.92113982e-10] [ 4.92113982e-10 -4.92113982e-10 -2.90902326e-09] [ 4.92113982e-10 -2.90902326e-09 -4.92113982e-10] [ 2.90902326e-09 -4.92113982e-10 -4.92113982e-10] [ 4.92113982e-10 4.92113982e-10 2.90902326e-09] [ 2.90902326e-09 4.92113982e-10 4.92113982e-10] [ 4.92113982e-10 2.90902326e-09 4.92113982e-10] [-4.92113982e-10 -4.92113982e-10 -2.90902326e-09] [-4.92113982e-10 -2.90902326e-09 -4.92113982e-10] [-2.90902326e-09 -4.92113982e-10 -4.92113982e-10]] stress = [-1.15195512e-10 -1.15195512e-10 -1.15195512e-10 6.23248308e-26 -3.05013876e-34 7.46468975e-50] energy per atom = -4.181145388839042 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0