element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 15:02:13 -44.582943 1.294661 BFGS: 1 15:02:13 -44.627672 1.114112 BFGS: 2 15:02:13 -44.713948 0.593020 BFGS: 3 15:02:13 -44.745741 0.109926 BFGS: 4 15:02:13 -44.745977 0.110109 BFGS: 5 15:02:13 -44.746487 0.110527 BFGS: 6 15:02:13 -44.748119 0.114754 BFGS: 7 15:02:13 -44.751497 0.202700 BFGS: 8 15:02:13 -44.755169 0.259199 BFGS: 9 15:02:13 -44.759177 0.301204 BFGS: 10 15:02:13 -44.763432 0.335633 BFGS: 11 15:02:13 -44.767860 0.365644 BFGS: 12 15:02:13 -44.772411 0.392833 BFGS: 13 15:02:13 -44.777052 0.417975 BFGS: 14 15:02:13 -44.781759 0.441437 BFGS: 15 15:02:13 -44.786513 0.463387 BFGS: 16 15:02:13 -44.791294 0.483877 BFGS: 17 15:02:14 -44.796082 0.502879 BFGS: 18 15:02:14 -44.800854 0.520297 BFGS: 19 15:02:14 -44.805586 0.535966 BFGS: 20 15:02:14 -44.810252 0.549650 BFGS: 21 15:02:14 -44.814824 0.561029 BFGS: 22 15:02:14 -44.819282 0.569624 BFGS: 23 15:02:14 -44.823602 0.574836 BFGS: 24 15:02:14 -44.827770 0.575701 BFGS: 25 15:02:14 -44.831792 0.570770 BFGS: 26 15:02:14 -44.835717 0.557709 BFGS: 27 15:02:14 -44.839661 0.532552 BFGS: 28 15:02:14 -44.843908 0.487426 BFGS: 29 15:02:14 -44.849074 0.403369 BFGS: 30 15:02:14 -44.856325 0.215520 BFGS: 31 15:02:14 -44.860830 0.069909 BFGS: 32 15:02:14 -44.862544 0.012913 BFGS: 33 15:02:14 -44.862685 0.005361 BFGS: 34 15:02:14 -44.862694 0.001705 BFGS: 35 15:02:14 -44.862694 0.001491 BFGS: 36 15:02:15 -44.862695 0.000877 BFGS: 37 15:02:15 -44.862695 0.000766 BFGS: 38 15:02:15 -44.862695 0.000245 BFGS: 39 15:02:15 -44.862695 0.000028 BFGS: 40 15:02:15 -44.862695 0.000002 BFGS: 41 15:02:15 -44.862695 0.000000 BFGS: 42 15:02:15 -44.862695 0.000000 Minimization converged after 42 steps. Maximum force component: 4.0338929408172844e-11 eV/Angstrom Maximum stress component: 2.547652857319808e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.75021535e-30 4.52149772e-30 3.33247149e-01] [0.00000000e+00 1.00000000e+00 6.66752851e-01] [6.66666667e-01 3.33333333e-01 6.66580483e-01] [6.66666667e-01 3.33333333e-01 8.61838873e-05] [3.33333333e-01 6.66666667e-01 9.99913816e-01] [3.33333333e-01 6.66666667e-01 3.33419517e-01]] cellpar = Cell([[2.4175125185635276, -1.7841544488456012e-18, -5.726667797578891e-16], [-1.2087562592817638, 2.0936272550429167, -2.2843974795872446e-15], [-3.105270041416651e-15, -1.5692447177434194e-14, 10.073427743518435]]) forces = [[ 1.24331123e-26 6.28409643e-26 -4.03389294e-11] [-1.24339599e-26 -6.28409643e-26 4.03389294e-11] [ 1.24331123e-26 6.28409643e-26 -4.03389294e-11] [-1.24336420e-26 -6.28411478e-26 4.03389294e-11] [ 1.24329004e-26 6.28409643e-26 -4.03389294e-11] [-1.24337480e-26 -6.28409643e-26 4.03389294e-11]] stress = [ 2.54765286e-10 2.54765286e-10 -4.61993200e-11 3.40147522e-25 6.75910198e-26 6.97399759e-25] energy per atom = -7.477115872793418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0