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: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_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 15:48:09 -308.511050 0.4464 BFGS: 1 15:48:09 -308.533196 0.2783 BFGS: 2 15:48:09 -308.543248 0.1373 BFGS: 3 15:48:10 -308.545176 0.1235 BFGS: 4 15:48:10 -308.546336 0.1247 BFGS: 5 15:48:10 -308.546958 0.1211 BFGS: 6 15:48:10 -308.548585 0.1108 BFGS: 7 15:48:10 -308.551237 0.1027 BFGS: 8 15:48:10 -308.553330 0.0820 BFGS: 9 15:48:10 -308.554542 0.0523 BFGS: 10 15:48:10 -308.555463 0.0528 BFGS: 11 15:48:10 -308.556710 0.0603 BFGS: 12 15:48:10 -308.558582 0.0643 BFGS: 13 15:48:10 -308.559392 0.0340 BFGS: 14 15:48:11 -308.559551 0.0061 BFGS: 15 15:48:11 -308.559559 0.0017 BFGS: 16 15:48:11 -308.559559 0.0017 BFGS: 17 15:48:11 -308.559559 0.0017 BFGS: 18 15:48:11 -308.559560 0.0015 BFGS: 19 15:48:11 -308.559561 0.0011 BFGS: 20 15:48:11 -308.559562 0.0008 BFGS: 21 15:48:11 -308.559563 0.0003 BFGS: 22 15:48:11 -308.559563 0.0001 BFGS: 23 15:48:11 -308.559563 0.0000 BFGS: 24 15:48:12 -308.559563 0.0000 BFGS: 25 15:48:12 -308.559563 0.0000 BFGS: 26 15:48:12 -308.559563 0.0000 Minimization converged after 26 steps. Maximum force component: 2.0318536136317125e-10 eV/Angstrom Maximum stress component: 3.5828719313839185e-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 = [[3.68831211e-31 6.98628240e-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] [4.73264292e-31 9.46528583e-31 6.72619048e-01] [0.00000000e+00 5.18337081e-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] [4.60486442e-31 9.01455794e-31 7.08333333e-01] [0.00000000e+00 4.39459699e-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] [5.40873476e-31 1.08174695e-30 7.67857143e-01] [0.00000000e+00 3.21143627e-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] [6.06973009e-31 1.19442893e-30 8.03571429e-01] [0.00000000e+00 3.09875429e-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] [6.03253072e-31 1.28457451e-30 9.10714286e-01] [0.00000000e+00 1.23950172e-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] [6.01743420e-31 1.26203811e-30 9.46428571e-01] [0.00000000e+00 7.46518079e-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([[2.5261863040585966, -1.7405082251890088e-19, 7.253171280129279e-18], [-1.2630931520292983, 2.1877415140070653, 1.6838625359597256e-17], [1.2467562049286776e-16, 4.0612262647576573e-16, 43.31507208083436]]) forces = [[ 6.97503077e-29 2.25380976e-28 2.40789471e-11] [-6.87539029e-29 -2.25380976e-28 -2.40789471e-11] [ 6.96395961e-29 2.25380976e-28 2.40789471e-11] [-6.87539029e-29 -2.25380976e-28 -2.40789471e-11] [ 6.97503077e-29 2.25380976e-28 2.40789471e-11] [-6.86431913e-29 -2.25380976e-28 -2.40789471e-11] [-2.45810333e-28 -7.98501401e-28 -8.52460995e-11] [ 2.46031756e-28 7.99076676e-28 8.52460995e-11] [-2.45921044e-28 -7.98501401e-28 -8.52460995e-11] [ 2.45921044e-28 7.98884918e-28 8.52460995e-11] [-2.45588910e-28 -7.98884918e-28 -8.52460995e-11] [ 2.45921044e-28 7.98884918e-28 8.52460995e-11] [-5.84449606e-28 -1.90545186e-27 -2.03185361e-10] [ 5.84394250e-28 1.90545186e-27 2.03185361e-10] [-5.84394250e-28 -1.90545186e-27 -2.03185361e-10] [ 5.84172827e-28 1.90545186e-27 2.03185361e-10] [-5.84283539e-28 -1.90545186e-27 -2.03185361e-10] [ 5.84117471e-28 1.90554774e-27 2.03185361e-10] [-2.77979155e-28 -9.06941341e-28 -9.67299702e-11] [ 2.78089866e-28 9.07133099e-28 9.67299702e-11] [-2.78255934e-28 -9.06749583e-28 -9.67299702e-11] [ 2.78200578e-28 9.07324857e-28 9.67299702e-11] [-2.77868443e-28 -9.06749583e-28 -9.67299702e-11] [ 2.78366645e-28 9.07228978e-28 9.67299702e-11] [-3.77610709e-28 -1.22821597e-27 -1.31036469e-10] [ 3.77721420e-28 1.22879124e-27 1.31036469e-10] [-3.77167862e-28 -1.22840772e-27 -1.31036469e-10] [ 3.77389285e-28 1.22859948e-27 1.31036469e-10] [-3.77389285e-28 -1.22840772e-27 -1.31036469e-10] [ 3.77499997e-28 1.22859948e-27 1.31036469e-10] [ 2.92249441e-28 9.51898877e-28 1.01514697e-10] [-2.91917306e-28 -9.51994756e-28 -1.01514697e-10] [ 2.91861950e-28 9.51994756e-28 1.01514697e-10] [-2.92415509e-28 -9.51419482e-28 -1.01514697e-10] [ 2.92194085e-28 9.51419482e-28 1.01514697e-10] [-2.92194085e-28 -9.51419482e-28 -1.01514697e-10] [ 2.39412843e-28 7.78394712e-28 8.30811655e-11] [-2.39357487e-28 -7.78394712e-28 -8.30811655e-11] [ 2.39578911e-28 7.78778229e-28 8.30811655e-11] [-2.39357487e-28 -7.78586470e-28 -8.30811655e-11] [ 2.39357487e-28 7.78969987e-28 8.30811655e-11] [-2.39855690e-28 -7.78394712e-28 -8.30811655e-11]] stress = [-1.87404407e-11 -1.87404407e-11 -3.58287193e-11 1.21083241e-26 -1.99305670e-26 -5.22745473e-27] energy per atom = -7.346656256064739 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0