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_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== 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 15:49:39 -309.604597 0.4221 BFGS: 1 15:49:39 -309.631777 0.2587 BFGS: 2 15:49:39 -309.642152 0.2559 BFGS: 3 15:49:39 -309.644369 0.2491 BFGS: 4 15:49:39 -309.647343 0.2360 BFGS: 5 15:49:39 -309.650054 0.2173 BFGS: 6 15:49:39 -309.657079 0.1706 BFGS: 7 15:49:39 -309.663111 0.1724 BFGS: 8 15:49:39 -309.667664 0.0732 BFGS: 9 15:49:39 -309.669481 0.0534 BFGS: 10 15:49:39 -309.671231 0.0546 BFGS: 11 15:49:39 -309.672865 0.0609 BFGS: 12 15:49:39 -309.673815 0.0384 BFGS: 13 15:49:39 -309.673978 0.0073 BFGS: 14 15:49:39 -309.673988 0.0025 BFGS: 15 15:49:39 -309.673988 0.0025 BFGS: 16 15:49:39 -309.673989 0.0024 BFGS: 17 15:49:39 -309.673990 0.0021 BFGS: 18 15:49:39 -309.673992 0.0017 BFGS: 19 15:49:39 -309.673993 0.0013 BFGS: 20 15:49:40 -309.673994 0.0004 BFGS: 21 15:49:40 -309.673994 0.0001 BFGS: 22 15:49:40 -309.673994 0.0000 BFGS: 23 15:49:40 -309.673994 0.0000 BFGS: 24 15:49:40 -309.673994 0.0000 BFGS: 25 15:49:40 -309.673994 0.0000 BFGS: 26 15:49:40 -309.673994 0.0000 Minimization converged after 26 steps. Maximum force component: 2.7608700418439258e-09 eV/Angstrom Maximum stress component: 2.5174318517329118e-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 = [[3.33806414e-31 6.77390112e-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] [4.69284437e-31 9.48346157e-31 6.72619048e-01] [0.00000000e+00 4.57238326e-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] [4.60438922e-31 9.25766487e-31 7.08333333e-01] [0.00000000e+00 3.72564562e-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] [5.40399539e-31 1.06124451e-30 7.67857143e-01] [0.00000000e+00 3.13292927e-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] [5.01465897e-31 1.02737500e-30 8.03571429e-01] [0.00000000e+00 2.48376375e-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] [5.87652212e-31 1.21930220e-30 9.10714286e-01] [0.00000000e+00 1.27010646e-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] [6.29610956e-31 1.29833105e-30 9.46428571e-01] [0.00000000e+00 7.97344611e-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([[2.521344685485767, 1.3497717682954212e-19, 3.1503796668250454e-18], [-1.2606723427428834, 2.1835485493275604, 7.757037694187506e-18], [5.411864105020156e-17, 1.8508326589130514e-16, 43.2320556155627]]) forces = [[ 4.41541169e-29 1.51755979e-28 3.55368235e-11] [-4.39331180e-29 -1.52138760e-28 -3.55368235e-11] [ 4.38226185e-29 1.52330151e-28 3.55368235e-11] [-4.44856153e-29 -1.52521542e-28 -3.55368235e-11] [ 4.43060537e-29 1.51827751e-28 3.55368235e-11] [-4.37121191e-29 -1.52330151e-28 -3.55368235e-11] [ 3.45743125e-27 1.18185729e-26 2.76087004e-09] [-3.45721025e-27 -1.18193384e-26 -2.76087004e-09] [ 3.45698925e-27 1.18189556e-26 2.76087004e-09] [-3.45654726e-27 -1.18201040e-26 -2.76087004e-09] [ 3.45588426e-27 1.18193384e-26 2.76087004e-09] [-3.45754175e-27 -1.18195298e-26 -2.76087004e-09] [-1.84620634e-28 -6.28083777e-28 -1.46775906e-10] [ 1.84675884e-28 6.28083777e-28 1.46775906e-10] [-1.84841633e-28 -6.27988081e-28 -1.46775906e-10] [ 1.84731134e-28 6.27988081e-28 1.46775906e-10] [-1.84565385e-28 -6.28083777e-28 -1.46775906e-10] [ 1.84675884e-28 6.28083777e-28 1.46775906e-10] [ 1.76892753e-27 6.04768409e-27 1.41274541e-09] [-1.76827834e-27 -6.04895205e-27 -1.41274541e-09] [ 1.76938334e-27 6.04665536e-27 1.41274541e-09] [-1.76894134e-27 -6.04856927e-27 -1.41274541e-09] [ 1.76883084e-27 6.04722953e-27 1.41274541e-09] [-1.76855459e-27 -6.04847357e-27 -1.41274541e-09] [-1.27991546e-28 -4.40375407e-28 -1.02774206e-10] [ 1.28157295e-28 4.40375407e-28 1.02774206e-10] [-1.27936296e-28 -4.40375407e-28 -1.02774206e-10] [ 1.28212545e-28 4.40375407e-28 1.02774206e-10] [-1.28102046e-28 -4.40375407e-28 -1.02774206e-10] [ 1.28323045e-28 4.40184016e-28 1.02774206e-10] [ 1.66191667e-27 5.67611084e-27 1.32601419e-09] [-1.66036968e-27 -5.67611084e-27 -1.32601419e-09] [ 1.66197192e-27 5.67639793e-27 1.32601419e-09] [-1.66125368e-27 -5.67572806e-27 -1.32601419e-09] [ 1.66224817e-27 5.67591945e-27 1.32601419e-09] [-1.66047327e-27 -5.67609888e-27 -1.32601419e-09] [ 1.18501751e-27 4.05432007e-27 9.46858323e-10] [-1.18496226e-27 -4.05422437e-27 -9.46858323e-10] [ 1.18443739e-27 4.05436791e-27 9.46858323e-10] [-1.18496226e-27 -4.05422437e-27 -9.46858323e-10] [ 1.18440976e-27 4.05441576e-27 9.46858323e-10] [-1.18440976e-27 -4.05441576e-27 -9.46858323e-10]] stress = [ 2.51743185e-11 2.51743185e-11 -4.21631391e-12 5.03519712e-28 -1.05381488e-27 4.10724165e-27] energy per atom = -7.373190331188071 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0