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 08:56:08 -367.149427 0.373036 BFGS: 1 08:56:08 -367.161082 0.371114 BFGS: 2 08:56:08 -367.182347 0.359137 BFGS: 3 08:56:09 -367.198122 0.344429 BFGS: 4 08:56:09 -367.234654 0.308801 BFGS: 5 08:56:09 -367.271122 0.272101 BFGS: 6 08:56:10 -367.307405 0.271397 BFGS: 7 08:56:10 -367.342192 0.257280 BFGS: 8 08:56:10 -367.373888 0.228446 BFGS: 9 08:56:10 -367.400921 0.187989 BFGS: 10 08:56:11 -367.421884 0.137913 BFGS: 11 08:56:11 -367.435526 0.079023 BFGS: 12 08:56:11 -367.440589 0.009494 BFGS: 13 08:56:12 -367.440623 0.004616 BFGS: 14 08:56:12 -367.440637 0.000057 BFGS: 15 08:56:12 -367.440637 0.000004 BFGS: 16 08:56:13 -367.440637 0.000000 BFGS: 17 08:56:13 -367.440637 0.000000 Minimization converged after 17 steps. Maximum force component: 6.19035024611274e-11 eV/Angstrom Maximum stress component: 6.404655388764014e-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 0.00000000e+00 1.50304904e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.14608547e-33] [5.00000000e-01 5.73042733e-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([[6.72176727309088, -1.0110782248238715e-32, 6.600141152724043e-33], [9.118046159725763e-33, 6.72176727309088, -9.292912979681699e-18], [-1.6949512364477827e-32, -9.292912979681674e-18, 6.72176727309088]]) forces = [[-3.59026106e-31 1.93321750e-31 -5.24730463e-31] [ 8.28521784e-32 4.97113070e-31 -5.24730463e-31] [-1.10469571e-31 4.69495677e-31 -1.65704357e-31] [-1.38086964e-31 -1.10469571e-30 1.52725328e-48] [-6.28295686e-31 4.34973936e-31 -2.20939142e-31] [ 2.34747839e-31 -2.76173928e-32 1.07017397e-31] [-8.00904391e-31 4.69495677e-31 -8.28521784e-32] [ 2.10582620e-31 -6.62817427e-31 -6.90434820e-32] [ 2.48556535e-31 2.76173928e-32 5.38539159e-31] [-5.52347856e-32 -1.65704357e-31 2.20939142e-31] [-3.31408713e-31 5.52347856e-32 2.76173928e-31] [-1.34634790e-31 -3.59026106e-31 -6.21391338e-31] [-1.10469571e-31 -1.71227835e-30 -1.65704357e-31] [ 2.20939142e-31 1.38086964e-31 2.48556535e-31] [ 3.12421756e-31 -1.24278268e-30 3.31408713e-31] [-1.06045267e-63 -1.65704357e-31 3.31408713e-31] [-1.38086964e-31 1.73989575e-30 4.97113070e-31] [-3.59026106e-31 -2.76173928e-32 2.76173928e-31] [-1.93321750e-31 1.46372182e-30 9.70060922e-31] [-4.14260892e-31 -3.03791321e-31 3.31408713e-31] [ 1.79513053e-31 -2.48556535e-31 3.31408713e-31] [-4.41878285e-31 -3.31408713e-31 1.10469571e-30] [-1.10469571e-31 1.50514791e-30 -9.66608748e-32] [ 2.62365232e-31 4.41878285e-31 5.73060900e-31] [ 6.19035025e-11 6.19035025e-11 6.19035025e-11] [-6.19035025e-11 -6.19035025e-11 6.19035025e-11] [-6.19035025e-11 6.19035025e-11 -6.19035025e-11] [ 6.19035025e-11 -6.19035025e-11 -6.19035025e-11] [ 6.19035025e-11 6.19035025e-11 -6.19035025e-11] [-6.19035025e-11 -6.19035025e-11 -6.19035025e-11] [ 6.19035025e-11 -6.19035025e-11 6.19035025e-11] [-6.19035025e-11 6.19035025e-11 6.19035025e-11] [ 6.19035025e-11 6.19035025e-11 -6.19035025e-11] [ 6.19035025e-11 -6.19035025e-11 6.19035025e-11] [-6.19035025e-11 6.19035025e-11 6.19035025e-11] [-6.19035025e-11 -6.19035025e-11 6.19035025e-11] [-6.19035025e-11 6.19035025e-11 -6.19035025e-11] [ 6.19035025e-11 -6.19035025e-11 -6.19035025e-11] [ 6.19035025e-11 6.19035025e-11 6.19035025e-11] [-6.19035025e-11 -6.19035025e-11 6.19035025e-11] [-6.19035025e-11 6.19035025e-11 -6.19035025e-11] [ 6.19035025e-11 6.19035025e-11 -6.19035025e-11] [-6.19035025e-11 -6.19035025e-11 -6.19035025e-11] [ 6.19035025e-11 -6.19035025e-11 6.19035025e-11] [ 6.19035025e-11 6.19035025e-11 -6.19035025e-11] [ 6.19035025e-11 -6.19035025e-11 6.19035025e-11] [-6.19035025e-11 -6.19035025e-11 6.19035025e-11] [-6.19035025e-11 6.19035025e-11 -6.19035025e-11] [ 6.19035025e-11 6.19035025e-11 6.19035025e-11] [ 6.19035025e-11 -6.19035025e-11 -6.19035025e-11] [-6.19035025e-11 -6.19035025e-11 -6.19035025e-11] [-6.19035025e-11 6.19035025e-11 6.19035025e-11] [-6.19035025e-11 6.19035025e-11 6.19035025e-11] [ 6.19035025e-11 -6.19035025e-11 -6.19035025e-11] [ 6.19035025e-11 6.19035025e-11 6.19035025e-11] [-6.19035025e-11 -6.19035025e-11 -6.19035025e-11]] stress = [ 6.40465539e-12 6.40465539e-12 6.40465539e-12 -2.78033099e-27 3.83851215e-61 2.23116541e-60] energy per atom = -6.5614399493067195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0