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 16:04:33 -552.158154 5.156457 BFGS: 1 16:04:34 -558.545180 2.419150 BFGS: 2 16:04:35 -561.016638 1.348648 BFGS: 3 16:04:36 -563.278953 1.193689 BFGS: 4 16:04:37 -565.212510 0.976427 BFGS: 5 16:04:38 -566.758789 0.693582 BFGS: 6 16:04:39 -567.835246 0.348688 BFGS: 7 16:04:41 -568.358214 0.287984 BFGS: 8 16:04:41 -568.462482 0.191506 BFGS: 9 16:04:42 -568.545980 0.120413 BFGS: 10 16:04:43 -568.548493 0.116256 BFGS: 11 16:04:45 -568.549318 0.114780 BFGS: 12 16:04:46 -568.553009 0.108448 BFGS: 13 16:04:47 -568.559178 0.098161 BFGS: 14 16:04:48 -568.568792 0.083588 BFGS: 15 16:04:49 -568.578484 0.070708 BFGS: 16 16:04:50 -568.588263 0.063090 BFGS: 17 16:04:51 -568.597751 0.063680 BFGS: 18 16:04:51 -568.606661 0.061145 BFGS: 19 16:04:52 -568.614840 0.055830 BFGS: 20 16:04:53 -568.622173 0.047758 BFGS: 21 16:04:54 -568.628466 0.037786 BFGS: 22 16:04:55 -568.633267 0.032192 BFGS: 23 16:04:55 -568.635084 0.018647 BFGS: 24 16:04:56 -568.635618 0.007428 BFGS: 25 16:04:57 -568.635767 0.000861 BFGS: 26 16:04:58 -568.635773 0.000170 BFGS: 27 16:05:00 -568.635773 0.000019 BFGS: 28 16:05:01 -568.635773 0.000008 BFGS: 29 16:05:02 -568.635773 0.000002 BFGS: 30 16:05:02 -568.635773 0.000000 BFGS: 31 16:05:03 -568.635773 0.000000 Minimization converged after 31 steps. Maximum force component: 2.9090126041888315e-09 eV/Angstrom Maximum stress component: 1.1519574004765133e-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 = [[3.14505299e-33 6.61232510e-33 2.07443067e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.02325834e-33] [5.00000000e-01 6.29697441e-33 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([[14.680802459078112, -7.923418058887091e-33, -6.355017197544764e-32], [-2.024893970788251e-32, 14.680802459078112, 3.612665037031352e-18], [2.3411471348354925e-32, 3.61266503703126e-18, 14.680802459078112]]) forces = [[-3.31750579e-31 9.04774306e-31 3.01591435e-32] [-4.52387153e-31 -1.80954861e-31 -6.03182871e-32] [-3.01591435e-32 3.01591435e-31 -4.52387153e-31] [-3.01591435e-31 -6.63501158e-31 -1.20636574e-31] [ 3.01591435e-32 -5.42864584e-31 2.41273148e-31] [ 5.71138781e-31 5.42864584e-31 -3.01591435e-32] [ 8.85924841e-32 -2.98764016e-31 -8.57650644e-32] [ 8.14296875e-31 3.16671007e-31 -5.73023727e-31] [-6.83369987e-10 -6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 -6.83369987e-10 6.83369987e-10] [-6.83369987e-10 6.83369987e-10 6.83369987e-10] [-6.83369987e-10 -6.83369987e-10 6.83369987e-10] [ 6.83369987e-10 6.83369987e-10 6.83369987e-10] [-6.83369987e-10 6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 -6.83369987e-10 -6.83369987e-10] [-6.83369987e-10 -6.83369987e-10 6.83369987e-10] [-6.83369987e-10 6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 -6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 -6.83369987e-10 6.83369987e-10] [-6.83369987e-10 6.83369987e-10 6.83369987e-10] [-6.83369987e-10 -6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 -6.83369987e-10 6.83369987e-10] [-6.83369987e-10 -6.83369987e-10 6.83369987e-10] [ 6.83369987e-10 6.83369987e-10 6.83369987e-10] [-6.83369987e-10 6.83369987e-10 -6.83369987e-10] [-6.83369987e-10 -6.83369987e-10 6.83369987e-10] [-6.83369987e-10 6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 -6.83369987e-10 6.83369987e-10] [-6.83369987e-10 -6.83369987e-10 -6.83369987e-10] [-6.83369987e-10 6.83369987e-10 6.83369987e-10] [ 6.83369987e-10 6.83369987e-10 6.83369987e-10] [ 6.83369987e-10 -6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 -6.83369987e-10 -6.83369987e-10] [-6.83369987e-10 6.83369987e-10 6.83369987e-10] [-6.83369987e-10 -6.83369987e-10 -6.83369987e-10] [ 6.83369987e-10 6.83369987e-10 6.83369987e-10] [ 4.92132612e-10 4.92132612e-10 2.90901260e-09] [-4.92132612e-10 -4.92132612e-10 2.90901260e-09] [-4.92132612e-10 4.92132612e-10 -2.90901260e-09] [ 4.92132612e-10 -4.92132612e-10 -2.90901260e-09] [ 2.90901260e-09 4.92132612e-10 4.92132612e-10] [ 2.90901260e-09 -4.92132612e-10 -4.92132612e-10] [-2.90901260e-09 -4.92132612e-10 4.92132612e-10] [-2.90901260e-09 4.92132612e-10 -4.92132612e-10] [ 4.92132612e-10 2.90901260e-09 4.92132612e-10] [-4.92132612e-10 2.90901260e-09 -4.92132612e-10] [ 4.92132612e-10 -2.90901260e-09 -4.92132612e-10] [-4.92132612e-10 -2.90901260e-09 4.92132612e-10] [ 4.92132612e-10 4.92132612e-10 -2.90901260e-09] [-4.92132612e-10 -4.92132612e-10 -2.90901260e-09] [ 4.92132612e-10 -4.92132612e-10 2.90901260e-09] [-4.92132612e-10 4.92132612e-10 2.90901260e-09] [ 4.92132612e-10 2.90901260e-09 -4.92132612e-10] [-4.92132612e-10 2.90901260e-09 4.92132612e-10] [-4.92132612e-10 -2.90901260e-09 -4.92132612e-10] [ 4.92132612e-10 -2.90901260e-09 4.92132612e-10] [ 2.90901260e-09 4.92132612e-10 -4.92132612e-10] [ 2.90901260e-09 -4.92132612e-10 4.92132612e-10] [-2.90901260e-09 4.92132612e-10 4.92132612e-10] [-2.90901260e-09 -4.92132612e-10 -4.92132612e-10] [ 4.92132612e-10 4.92132612e-10 -2.90901260e-09] [ 4.92132612e-10 -4.92132612e-10 2.90901260e-09] [-4.92132612e-10 4.92132612e-10 2.90901260e-09] [-2.90901260e-09 4.92132612e-10 4.92132612e-10] [ 2.90901260e-09 4.92132612e-10 -4.92132612e-10] [ 2.90901260e-09 -4.92132612e-10 4.92132612e-10] [ 4.92132612e-10 -2.90901260e-09 4.92132612e-10] [-4.92132612e-10 2.90901260e-09 4.92132612e-10] [ 4.92132612e-10 2.90901260e-09 -4.92132612e-10] [-4.92132612e-10 -4.92132612e-10 2.90901260e-09] [-4.92132612e-10 4.92132612e-10 -2.90901260e-09] [ 4.92132612e-10 -4.92132612e-10 -2.90901260e-09] [-4.92132612e-10 -2.90901260e-09 4.92132612e-10] [ 4.92132612e-10 -2.90901260e-09 -4.92132612e-10] [-4.92132612e-10 2.90901260e-09 -4.92132612e-10] [-2.90901260e-09 -4.92132612e-10 4.92132612e-10] [-2.90901260e-09 4.92132612e-10 -4.92132612e-10] [ 2.90901260e-09 -4.92132612e-10 -4.92132612e-10] [ 4.92132612e-10 4.92132612e-10 2.90901260e-09] [-4.92132612e-10 -4.92132612e-10 2.90901260e-09] [-4.92132612e-10 4.92132612e-10 -2.90901260e-09] [ 2.90901260e-09 4.92132612e-10 4.92132612e-10] [-2.90901260e-09 -4.92132612e-10 4.92132612e-10] [-2.90901260e-09 4.92132612e-10 -4.92132612e-10] [ 4.92132612e-10 2.90901260e-09 4.92132612e-10] [-4.92132612e-10 2.90901260e-09 -4.92132612e-10] [-4.92132612e-10 -2.90901260e-09 4.92132612e-10] [ 4.92132612e-10 4.92132612e-10 -2.90901260e-09] [-4.92132612e-10 -4.92132612e-10 -2.90901260e-09] [ 4.92132612e-10 -4.92132612e-10 2.90901260e-09] [ 4.92132612e-10 2.90901260e-09 -4.92132612e-10] [-4.92132612e-10 -2.90901260e-09 -4.92132612e-10] [ 4.92132612e-10 -2.90901260e-09 4.92132612e-10] [ 2.90901260e-09 4.92132612e-10 -4.92132612e-10] [ 2.90901260e-09 -4.92132612e-10 4.92132612e-10] [-2.90901260e-09 -4.92132612e-10 -4.92132612e-10] [ 4.92132612e-10 4.92132612e-10 -2.90901260e-09] [ 4.92132612e-10 -4.92132612e-10 2.90901260e-09] [ 2.90901260e-09 4.92132612e-10 -4.92132612e-10] [ 2.90901260e-09 -4.92132612e-10 4.92132612e-10] [ 4.92132612e-10 -2.90901260e-09 4.92132612e-10] [ 4.92132612e-10 2.90901260e-09 -4.92132612e-10] [-4.92132612e-10 -4.92132612e-10 2.90901260e-09] [-4.92132612e-10 4.92132612e-10 -2.90901260e-09] [-4.92132612e-10 -2.90901260e-09 4.92132612e-10] [-4.92132612e-10 2.90901260e-09 -4.92132612e-10] [-2.90901260e-09 -4.92132612e-10 4.92132612e-10] [-2.90901260e-09 4.92132612e-10 -4.92132612e-10] [ 4.92132612e-10 4.92132612e-10 2.90901260e-09] [ 4.92132612e-10 -4.92132612e-10 -2.90901260e-09] [ 2.90901260e-09 4.92132612e-10 4.92132612e-10] [ 2.90901260e-09 -4.92132612e-10 -4.92132612e-10] [ 4.92132612e-10 2.90901260e-09 4.92132612e-10] [ 4.92132612e-10 -2.90901260e-09 -4.92132612e-10] [-4.92132612e-10 -4.92132612e-10 -2.90901260e-09] [-4.92132612e-10 4.92132612e-10 2.90901260e-09] [-4.92132612e-10 2.90901260e-09 4.92132612e-10] [-4.92132612e-10 -2.90901260e-09 -4.92132612e-10] [-2.90901260e-09 4.92132612e-10 4.92132612e-10] [-2.90901260e-09 -4.92132612e-10 -4.92132612e-10] [-4.92132612e-10 4.92132612e-10 2.90901260e-09] [-2.90901260e-09 4.92132612e-10 4.92132612e-10] [-4.92132612e-10 2.90901260e-09 4.92132612e-10] [ 4.92132612e-10 -4.92132612e-10 -2.90901260e-09] [ 4.92132612e-10 -2.90901260e-09 -4.92132612e-10] [ 2.90901260e-09 -4.92132612e-10 -4.92132612e-10] [ 4.92132612e-10 4.92132612e-10 2.90901260e-09] [ 2.90901260e-09 4.92132612e-10 4.92132612e-10] [ 4.92132612e-10 2.90901260e-09 4.92132612e-10] [-4.92132612e-10 -4.92132612e-10 -2.90901260e-09] [-4.92132612e-10 -2.90901260e-09 -4.92132612e-10] [-2.90901260e-09 -4.92132612e-10 -4.92132612e-10]] stress = [-1.15195740e-10 -1.15195740e-10 -1.15195740e-10 -5.25521709e-27 6.10027753e-34 1.15881711e-50] energy per atom = -4.181145388839036 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0