element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 15:56:20 -309.604785 0.422095 BFGS: 1 15:56:20 -309.631965 0.258691 BFGS: 2 15:56:20 -309.642341 0.255862 BFGS: 3 15:56:21 -309.644557 0.249120 BFGS: 4 15:56:21 -309.647532 0.236049 BFGS: 5 15:56:21 -309.650243 0.217289 BFGS: 6 15:56:22 -309.657268 0.170600 BFGS: 7 15:56:23 -309.663300 0.172375 BFGS: 8 15:56:24 -309.667853 0.073243 BFGS: 9 15:56:24 -309.669671 0.053423 BFGS: 10 15:56:25 -309.671421 0.054627 BFGS: 11 15:56:26 -309.673055 0.060866 BFGS: 12 15:56:27 -309.674005 0.038444 BFGS: 13 15:56:28 -309.674168 0.007291 BFGS: 14 15:56:28 -309.674178 0.002543 BFGS: 15 15:56:28 -309.674178 0.002462 BFGS: 16 15:56:29 -309.674179 0.002403 BFGS: 17 15:56:29 -309.674180 0.002067 BFGS: 18 15:56:31 -309.674182 0.001711 BFGS: 19 15:56:31 -309.674183 0.001291 BFGS: 20 15:56:31 -309.674184 0.000441 BFGS: 21 15:56:32 -309.674184 0.000053 BFGS: 22 15:56:32 -309.674184 0.000004 BFGS: 23 15:56:32 -309.674184 0.000001 BFGS: 24 15:56:33 -309.674184 0.000000 BFGS: 25 15:56:33 -309.674184 0.000000 BFGS: 26 15:56:34 -309.674184 0.000000 Minimization converged after 26 steps. Maximum force component: 2.7612878450496986e-09 eV/Angstrom Maximum stress component: 2.5174603592805096e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.46230711e-31 7.16904636e-31 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [4.79237282e-31 9.14476779e-31 6.72619048e-01] [0.00000000e+00 4.29013798e-31 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [5.05773828e-31 9.82215800e-31 7.08333333e-01] [0.00000000e+00 3.97966747e-31 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [5.18576216e-31 1.02737515e-30 7.67857143e-01] [0.00000000e+00 3.21760348e-31 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [5.93648201e-31 1.16285319e-30 8.03571429e-01] [0.00000000e+00 2.76601001e-31 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [6.24897896e-31 1.26446172e-30 9.10714286e-01] [0.00000000e+00 1.22776975e-31 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [6.57254855e-31 1.30962107e-30 9.46428571e-01] [0.00000000e+00 7.26783243e-32 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.5213443334109362, 2.0919422684062376e-19, 3.151269725686597e-18], [-1.2606721667054681, 2.183548244421813, 7.759192000170373e-18], [5.4133926780296095e-17, 1.8513480575242553e-16, 43.23204957873681]]) forces = [[ 4.38746009e-29 1.50141168e-28 3.50939740e-11] [-4.39548857e-29 -1.50189015e-28 -3.50939740e-11] [ 4.40541625e-29 1.50189015e-28 3.50939740e-11] [-4.38331636e-29 -1.50476101e-28 -3.50939740e-11] [ 4.38331636e-29 1.50141168e-28 3.50939740e-11] [-4.40679749e-29 -1.50332558e-28 -3.50939740e-11] [ 3.45771557e-27 1.18249948e-26 2.76128785e-09] [-3.45788132e-27 -1.18248991e-26 -2.76128785e-09] [ 3.45742551e-27 1.18248991e-26 2.76128785e-09] [-3.45749458e-27 -1.18246121e-26 -2.76128785e-09] [ 3.45779845e-27 1.18249470e-26 2.76128785e-09] [-3.45753256e-27 -1.18248034e-26 -2.76128785e-09] [-1.84093027e-28 -6.29611722e-28 -1.47008026e-10] [ 1.83913465e-28 6.29731341e-28 1.47008026e-10] [-1.84162089e-28 -6.29492103e-28 -1.47008026e-10] [ 1.83789153e-28 6.29707418e-28 1.47008026e-10] [-1.84093027e-28 -6.29539951e-28 -1.47008026e-10] [ 1.83878934e-28 6.29623684e-28 1.47008026e-10] [ 1.76976653e-27 6.05029130e-27 1.41288672e-09] [-1.76939704e-27 -6.05028532e-27 -1.41288672e-09] [ 1.76962495e-27 6.05033317e-27 1.41288672e-09] [-1.76949373e-27 -6.05038102e-27 -1.41288672e-09] [ 1.76956625e-27 6.05038102e-27 1.41288672e-09] [-1.76934870e-27 -6.05044083e-27 -1.41288672e-09] [-1.28774886e-28 -4.40969293e-28 -1.02973648e-10] [ 1.28940635e-28 4.40969293e-28 1.02973648e-10] [-1.29009697e-28 -4.40873598e-28 -1.02973648e-10] [ 1.28816323e-28 4.41064988e-28 1.02973648e-10] [-1.28923370e-28 -4.40873598e-28 -1.02973648e-10] [ 1.28995885e-28 4.40969293e-28 1.02973648e-10] [ 1.66047563e-27 5.67947919e-27 1.32622471e-09] [-1.66048772e-27 -5.67945527e-27 -1.32622471e-09] [ 1.66049462e-27 5.67945527e-27 1.32622471e-09] [-1.66084857e-27 -5.67907249e-27 -1.32622471e-09] [ 1.66054987e-27 5.67935957e-27 1.32622471e-09] [-1.66081835e-27 -5.67904856e-27 -1.32622471e-09] [ 1.18582240e-27 4.05426904e-27 9.46808937e-10] [-1.18592599e-27 -4.05432885e-27 -9.46808937e-10] [ 1.18567737e-27 4.05437670e-27 9.46808937e-10] [-1.18595362e-27 -4.05437670e-27 -9.46808937e-10] [ 1.18574643e-27 4.05442455e-27 9.46808937e-10] [-1.18596052e-27 -4.05443651e-27 -9.46808937e-10]] stress = [ 2.51746036e-11 2.51746036e-11 -4.22379047e-12 5.04743581e-28 -1.05592961e-27 -1.88055125e-26] energy per atom = -7.373194853240472 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0