element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:54:09 -223.995784 0.503773 BFGS: 1 15:54:09 -224.022176 0.340654 BFGS: 2 15:54:10 -224.030806 0.357413 BFGS: 3 15:54:10 -224.034363 0.340494 BFGS: 4 15:54:10 -224.042327 0.306951 BFGS: 5 15:54:10 -224.055393 0.247966 BFGS: 6 15:54:11 -224.064132 0.172657 BFGS: 7 15:54:11 -224.070366 0.129223 BFGS: 8 15:54:11 -224.076735 0.130499 BFGS: 9 15:54:12 -224.082216 0.112040 BFGS: 10 15:54:13 -224.084124 0.067357 BFGS: 11 15:54:14 -224.084386 0.032263 BFGS: 12 15:54:14 -224.084437 0.030622 BFGS: 13 15:54:14 -224.084537 0.027351 BFGS: 14 15:54:15 -224.084738 0.040328 BFGS: 15 15:54:15 -224.085037 0.048688 BFGS: 16 15:54:15 -224.085278 0.032862 BFGS: 17 15:54:15 -224.085357 0.009714 BFGS: 18 15:54:15 -224.085365 0.000811 BFGS: 19 15:54:16 -224.085365 0.000046 BFGS: 20 15:54:16 -224.085365 0.000007 BFGS: 21 15:54:16 -224.085365 0.000000 BFGS: 22 15:54:17 -224.085365 0.000000 Minimization converged after 22 steps. Maximum force component: 5.506717156341289e-09 eV/Angstrom Maximum stress component: 2.3770615073842523e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.516118973317808, -6.234512492529853e-19, 1.1416377759426908e-17], [-1.2580594866589037, 2.1790229498372415, -1.14313100068518e-17], [-8.045010307425117e-17, -8.175106959110994e-17, 30.816038083933957]]) forces = [[-5.85489772e-27 -5.95063216e-27 2.24294479e-09] [ 5.85503556e-27 5.95029792e-27 -2.24294479e-09] [-5.85481502e-27 -5.95067991e-27 2.24294479e-09] [ 5.85489772e-27 5.95063216e-27 -2.24294479e-09] [-5.85489772e-27 -5.95063216e-27 2.24294479e-09] [ 5.85506313e-27 5.95072766e-27 -2.24294479e-09] [-7.65157080e-27 -7.77492312e-27 2.93089863e-09] [ 7.65157080e-27 7.77511411e-27 -2.93089863e-09] [-7.65129513e-27 -7.77540060e-27 2.93089863e-09] [ 7.65223243e-27 7.77492312e-27 -2.93089863e-09] [-7.65135026e-27 -7.77492312e-27 2.93089863e-09] [ 7.65151567e-27 7.77520961e-27 -2.93089863e-09] [ 1.43752671e-26 1.46086274e-26 -5.50671716e-09] [-1.43761493e-26 -1.46082454e-26 5.50671716e-09] [ 1.43752671e-26 1.46086274e-26 -5.50671716e-09] [-1.43758184e-26 -1.46084364e-26 5.50671716e-09] [ 1.43753222e-26 1.46088184e-26 -5.50671716e-09] [-1.43758184e-26 -1.46084364e-26 5.50671716e-09] [ 1.01864607e-28 1.03399816e-28 -3.89765257e-11] [-1.01754337e-28 -1.03399816e-28 3.89765257e-11] [ 1.01754337e-28 1.03399816e-28 -3.89765257e-11] [-1.01809472e-28 -1.03304319e-28 3.89765257e-11] [ 1.01754337e-28 1.03399816e-28 -3.89765257e-11] [-1.01754337e-28 -1.03399816e-28 3.89765257e-11] [ 1.24330437e-27 1.26273129e-27 -4.76094127e-10] [-1.24264275e-27 -1.26292229e-27 4.76094127e-10] [ 1.24346978e-27 1.26282679e-27 -4.76094127e-10] [-1.24286329e-27 -1.26292229e-27 4.76094127e-10] [ 1.24313897e-27 1.26301778e-27 -4.76094127e-10] [-1.24247735e-27 -1.26301778e-27 4.76094127e-10]] stress = [-2.37706151e-10 -2.37706151e-10 -1.57928181e-10 -2.43255763e-26 4.04184536e-26 6.75793161e-26] energy per atom = -7.4695121819964765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0