element(s): ['C', 'N'] AFLOW prototype label: A3B4_cF56_227_ad_e Parameter names: ['a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7818', '0.74413816'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625 ] [0.86913816 0.86913816 0.86913816]] spacegroup = 227 cell = [[6.7818, 0, 0], [0, 6.7818, 0], [0, 0, 6.7818]] ========================================= Step Time Energy fmax BFGS: 0 17:00:11 -367.149427 0.3730 BFGS: 1 17:00:13 -367.161082 0.3711 BFGS: 2 17:00:14 -367.182347 0.3591 BFGS: 3 17:00:15 -367.198122 0.3444 BFGS: 4 17:00:16 -367.234654 0.3088 BFGS: 5 17:00:17 -367.271122 0.2721 BFGS: 6 17:00:18 -367.307405 0.2714 BFGS: 7 17:00:19 -367.342192 0.2573 BFGS: 8 17:00:20 -367.373888 0.2284 BFGS: 9 17:00:21 -367.400921 0.1880 BFGS: 10 17:00:22 -367.421884 0.1379 BFGS: 11 17:00:23 -367.435526 0.0790 BFGS: 12 17:00:24 -367.440589 0.0095 BFGS: 13 17:00:25 -367.440623 0.0046 BFGS: 14 17:00:26 -367.440637 0.0001 BFGS: 15 17:00:27 -367.440637 0.0000 BFGS: 16 17:00:29 -367.440637 0.0000 BFGS: 17 17:00:30 -367.440637 0.0000 Minimization converged after 17 steps. Maximum force component: 6.190067733745659e-11 eV/Angstrom Maximum stress component: 6.4064997656822604e-12 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 5.15826470e-34 1.24179458e-33] [8.92592044e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.26069401e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [8.69535198e-01 8.69535198e-01 8.69535198e-01] [1.30464802e-01 6.30464802e-01 3.69535198e-01] [6.30464802e-01 3.69535198e-01 1.30464802e-01] [3.69535198e-01 1.30464802e-01 6.30464802e-01] [6.19535198e-01 1.19535198e-01 8.80464802e-01] [3.80464802e-01 3.80464802e-01 3.80464802e-01] [1.19535198e-01 8.80464802e-01 6.19535198e-01] [8.80464802e-01 6.19535198e-01 1.19535198e-01] [1.19535198e-01 6.19535198e-01 8.80464802e-01] [6.19535198e-01 8.80464802e-01 1.19535198e-01] [8.80464802e-01 1.19535198e-01 6.19535198e-01] [6.30464802e-01 1.30464802e-01 3.69535198e-01] [1.30464802e-01 3.69535198e-01 6.30464802e-01] [3.69535198e-01 6.30464802e-01 1.30464802e-01] [8.69535198e-01 3.69535198e-01 3.69535198e-01] [1.30464802e-01 1.30464802e-01 8.69535198e-01] [6.30464802e-01 8.69535198e-01 6.30464802e-01] [6.19535198e-01 6.19535198e-01 3.80464802e-01] [3.80464802e-01 8.80464802e-01 8.80464802e-01] [1.19535198e-01 3.80464802e-01 1.19535198e-01] [1.19535198e-01 1.19535198e-01 3.80464802e-01] [6.19535198e-01 3.80464802e-01 6.19535198e-01] [6.30464802e-01 6.30464802e-01 8.69535198e-01] [1.30464802e-01 8.69535198e-01 1.30464802e-01] [3.69535198e-01 8.69535198e-01 3.69535198e-01] [8.69535198e-01 1.30464802e-01 1.30464802e-01] [8.80464802e-01 3.80464802e-01 8.80464802e-01] [3.80464802e-01 6.19535198e-01 6.19535198e-01] [3.80464802e-01 1.19535198e-01 1.19535198e-01] [8.69535198e-01 6.30464802e-01 6.30464802e-01] [3.69535198e-01 3.69535198e-01 8.69535198e-01] [8.80464802e-01 8.80464802e-01 3.80464802e-01]] cellpar = Cell([[6.721767273090881, 1.6917511308130472e-33, -1.115086605101295e-32], [-7.33447508527081e-33, 6.721767273090881, -2.7735224766799525e-18], [1.3200569211877064e-32, -2.773522476679977e-18, 6.721767273090881]]) forces = [[ 6.07582641e-31 -9.38991355e-31 -5.52347856e-32] [-2.20939142e-31 8.28521784e-31 -7.18052213e-31] [ 1.10469571e-31 1.04946093e-30 3.31408713e-31] [-7.18052213e-31 -3.31408713e-31 -5.52347856e-32] [ 5.52347856e-32 -1.85036532e-30 7.63494121e-49] [ 1.89869575e-31 2.40271317e-30 -5.79965249e-31] [ 1.58800009e-31 2.76173928e-32 -8.69947873e-31] [ 5.52347856e-32 -4.79852200e-31 -6.90434820e-31] [ 5.52347856e-32 -1.10469571e-31 -1.93321750e-31] [-1.10469571e-31 -1.10469571e-31 5.52347856e-32] [-2.20939142e-31 -9.11634772e-50 2.20939142e-31] [ 2.20939142e-31 -3.31408713e-31 -3.31408713e-31] [-2.48556535e-31 -1.10469571e-31 -5.52347856e-32] [-8.16579684e-64 1.51895660e-31 -3.31408713e-31] [ 3.07319963e-64 1.65704357e-31 2.48556535e-31] [-1.10469571e-31 1.38086964e-31 -2.76173928e-32] [-2.10913039e-64 -5.52347856e-32 -1.38086964e-31] [ 1.10469571e-31 1.10469571e-31 -4.41878285e-31] [-1.93321750e-31 -1.65704357e-31 2.76173928e-32] [-2.20939142e-31 -6.83726079e-50 1.65704357e-31] [ 1.10469571e-31 -1.10469571e-31 4.55817386e-50] [-1.10469571e-31 2.20939142e-31 5.52347856e-32] [ 1.56676514e-64 5.52347856e-32 1.10469571e-31] [-5.52347856e-32 1.38086964e-31 8.28521784e-32] [ 6.19006773e-11 6.19006773e-11 6.19006773e-11] [-6.19006773e-11 -6.19006773e-11 6.19006773e-11] [-6.19006773e-11 6.19006773e-11 -6.19006773e-11] [ 6.19006773e-11 -6.19006773e-11 -6.19006773e-11] [ 6.19006773e-11 6.19006773e-11 -6.19006773e-11] [-6.19006773e-11 -6.19006773e-11 -6.19006773e-11] [ 6.19006773e-11 -6.19006773e-11 6.19006773e-11] [-6.19006773e-11 6.19006773e-11 6.19006773e-11] [ 6.19006773e-11 6.19006773e-11 -6.19006773e-11] [ 6.19006773e-11 -6.19006773e-11 6.19006773e-11] [-6.19006773e-11 6.19006773e-11 6.19006773e-11] [-6.19006773e-11 -6.19006773e-11 6.19006773e-11] [-6.19006773e-11 6.19006773e-11 -6.19006773e-11] [ 6.19006773e-11 -6.19006773e-11 -6.19006773e-11] [ 6.19006773e-11 6.19006773e-11 6.19006773e-11] [-6.19006773e-11 -6.19006773e-11 6.19006773e-11] [-6.19006773e-11 6.19006773e-11 -6.19006773e-11] [ 6.19006773e-11 6.19006773e-11 -6.19006773e-11] [-6.19006773e-11 -6.19006773e-11 -6.19006773e-11] [ 6.19006773e-11 -6.19006773e-11 6.19006773e-11] [ 6.19006773e-11 6.19006773e-11 -6.19006773e-11] [ 6.19006773e-11 -6.19006773e-11 6.19006773e-11] [-6.19006773e-11 -6.19006773e-11 6.19006773e-11] [-6.19006773e-11 6.19006773e-11 -6.19006773e-11] [ 6.19006773e-11 6.19006773e-11 6.19006773e-11] [ 6.19006773e-11 -6.19006773e-11 -6.19006773e-11] [-6.19006773e-11 -6.19006773e-11 -6.19006773e-11] [-6.19006773e-11 6.19006773e-11 6.19006773e-11] [-6.19006773e-11 6.19006773e-11 6.19006773e-11] [ 6.19006773e-11 -6.19006773e-11 -6.19006773e-11] [ 6.19006773e-11 6.19006773e-11 6.19006773e-11] [-6.19006773e-11 -6.19006773e-11 -6.19006773e-11]] stress = [ 6.40649977e-12 6.40649977e-12 6.40649977e-12 -2.75861572e-28 3.86777223e-61 6.73734937e-61] energy per atom = -6.561439949306716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0