element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:23:49 -114.313606 1.510702 BFGS: 1 16:23:49 -114.449135 0.502857 BFGS: 2 16:23:49 -114.467694 0.397013 BFGS: 3 16:23:49 -114.474732 0.399299 BFGS: 4 16:23:50 -114.481728 0.393440 BFGS: 5 16:23:50 -114.494953 0.350701 BFGS: 6 16:23:50 -114.508789 0.299621 BFGS: 7 16:23:50 -114.521828 0.271303 BFGS: 8 16:23:51 -114.532700 0.185113 BFGS: 9 16:23:51 -114.538872 0.134022 BFGS: 10 16:23:51 -114.540005 0.127042 BFGS: 11 16:23:51 -114.541358 0.109241 BFGS: 12 16:23:51 -114.542187 0.093111 BFGS: 13 16:23:51 -114.543777 0.073955 BFGS: 14 16:23:51 -114.545109 0.076305 BFGS: 15 16:23:51 -114.546022 0.046165 BFGS: 16 16:23:51 -114.546332 0.023189 BFGS: 17 16:23:51 -114.546421 0.022601 BFGS: 18 16:23:51 -114.546459 0.022454 BFGS: 19 16:23:51 -114.546499 0.022036 BFGS: 20 16:23:51 -114.546560 0.020928 BFGS: 21 16:23:51 -114.546667 0.031198 BFGS: 22 16:23:51 -114.546809 0.032397 BFGS: 23 16:23:51 -114.546920 0.019287 BFGS: 24 16:23:51 -114.546957 0.008137 BFGS: 25 16:23:51 -114.546964 0.007245 BFGS: 26 16:23:51 -114.546966 0.006947 BFGS: 27 16:23:51 -114.546971 0.006413 BFGS: 28 16:23:51 -114.546981 0.005986 BFGS: 29 16:23:51 -114.546997 0.008279 BFGS: 30 16:23:51 -114.547014 0.006935 BFGS: 31 16:23:51 -114.547022 0.002808 BFGS: 32 16:23:51 -114.547023 0.000424 BFGS: 33 16:23:51 -114.547023 0.000040 BFGS: 34 16:23:51 -114.547023 0.000010 BFGS: 35 16:23:51 -114.547023 0.000002 BFGS: 36 16:23:51 -114.547023 0.000000 BFGS: 37 16:23:51 -114.547023 0.000000 BFGS: 38 16:23:51 -114.547023 0.000000 Minimization converged after 38 steps. Maximum force component: 1.0535397138022877e-09 eV/Angstrom Maximum stress component: 7.71340080182849e-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'] basis = [[5.52484264e-02 0.00000000e+00 1.25874246e-01] [9.44751574e-01 1.88566959e-34 8.74125754e-01] [5.55248426e-01 5.00000000e-01 1.25874246e-01] [4.44751574e-01 5.00000000e-01 8.74125754e-01] [5.56853953e-01 9.42834795e-35 3.47966857e-01] [4.43146047e-01 0.00000000e+00 6.52033143e-01] [5.68539531e-02 5.00000000e-01 3.47966857e-01] [9.43146047e-01 5.00000000e-01 6.52033143e-01] [2.14409511e-01 3.01707134e-34 9.45706770e-01] [7.85590489e-01 2.12137829e-35 5.42932304e-02] [7.14409511e-01 5.00000000e-01 9.45706770e-01] [2.85590489e-01 5.00000000e-01 5.42932304e-02] [7.26774012e-01 9.42834795e-35 4.18298688e-01] [2.73225988e-01 0.00000000e+00 5.81701312e-01] [2.26774012e-01 5.00000000e-01 4.18298688e-01] [7.73225988e-01 5.00000000e-01 5.81701312e-01]] cellpar = Cell([[9.022975213247744, -1.0158716909142825e-21, -0.025114396205088152], [-7.070424626307298e-22, 2.553376735778379, 4.076588476527925e-19], [0.48728411784498393, 6.575382515352906e-19, 4.103911846007268]]) forces = [[ 1.49798944e-10 7.24440273e-29 4.51946966e-10] [-1.49798944e-10 -7.26958096e-29 -4.51946966e-10] [ 1.49798944e-10 7.24440273e-29 4.51946966e-10] [-1.49798944e-10 -7.26958096e-29 -4.51946966e-10] [ 1.05353971e-09 1.25462894e-28 7.80270674e-10] [-1.05353971e-09 -1.25085220e-28 -7.80270674e-10] [ 1.05353971e-09 1.25337003e-28 7.80270674e-10] [-1.05353971e-09 -1.25651731e-28 -7.80270674e-10] [-4.28081667e-11 5.25152257e-30 3.28736344e-11] [ 4.28081667e-11 -5.25152257e-30 -3.28736344e-11] [-4.28081667e-11 5.25152257e-30 3.28736344e-11] [ 4.28081667e-11 -5.25152257e-30 -3.28736344e-11] [ 5.27817533e-10 3.50713882e-31 1.09132842e-12] [-5.27817533e-10 -3.50713882e-31 -1.09132842e-12] [ 5.27817533e-10 3.50713882e-31 1.09132842e-12] [-5.27817533e-10 -3.50713882e-31 -1.09132842e-12]] stress = [2.06108923e-11 7.71340080e-11 2.20658507e-11 1.37710479e-32 4.91566431e-11 4.12856768e-33] energy per atom = -7.159188932151782 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0