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 09:37:16 -114.313606 1.510702 BFGS: 1 09:37:16 -114.449135 0.502857 BFGS: 2 09:37:16 -114.467694 0.397013 BFGS: 3 09:37:16 -114.474732 0.399299 BFGS: 4 09:37:16 -114.481728 0.393440 BFGS: 5 09:37:16 -114.494953 0.350701 BFGS: 6 09:37:16 -114.508789 0.299621 BFGS: 7 09:37:16 -114.521828 0.271303 BFGS: 8 09:37:16 -114.532700 0.185113 BFGS: 9 09:37:16 -114.538872 0.134022 BFGS: 10 09:37:16 -114.540005 0.127042 BFGS: 11 09:37:16 -114.541358 0.109241 BFGS: 12 09:37:16 -114.542187 0.093111 BFGS: 13 09:37:16 -114.543777 0.073955 BFGS: 14 09:37:16 -114.545109 0.076305 BFGS: 15 09:37:16 -114.546022 0.046165 BFGS: 16 09:37:16 -114.546332 0.023189 BFGS: 17 09:37:16 -114.546421 0.022601 BFGS: 18 09:37:16 -114.546459 0.022454 BFGS: 19 09:37:16 -114.546499 0.022036 BFGS: 20 09:37:16 -114.546560 0.020928 BFGS: 21 09:37:16 -114.546667 0.031198 BFGS: 22 09:37:16 -114.546809 0.032397 BFGS: 23 09:37:16 -114.546920 0.019287 BFGS: 24 09:37:16 -114.546957 0.008137 BFGS: 25 09:37:16 -114.546964 0.007245 BFGS: 26 09:37:16 -114.546966 0.006947 BFGS: 27 09:37:16 -114.546971 0.006413 BFGS: 28 09:37:16 -114.546981 0.005986 BFGS: 29 09:37:16 -114.546997 0.008279 BFGS: 30 09:37:16 -114.547014 0.006935 BFGS: 31 09:37:16 -114.547022 0.002808 BFGS: 32 09:37:16 -114.547023 0.000424 BFGS: 33 09:37:16 -114.547023 0.000040 BFGS: 34 09:37:16 -114.547023 0.000010 BFGS: 35 09:37:16 -114.547023 0.000002 BFGS: 36 09:37:16 -114.547023 0.000000 BFGS: 37 09:37:16 -114.547023 0.000000 BFGS: 38 09:37:16 -114.547023 0.000000 Minimization converged after 38 steps. Maximum force component: 1.0535412334200529e-09 eV/Angstrom Maximum stress component: 7.713377611331797e-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 = [[0.05524843 0. 0.12587425] [0.94475157 0. 0.87412575] [0.55524843 0.5 0.12587425] [0.44475157 0.5 0.87412575] [0.55685395 0. 0.34796686] [0.44314605 0. 0.65203314] [0.05685395 0.5 0.34796686] [0.94314605 0.5 0.65203314] [0.21440951 0. 0.94570677] [0.78559049 0. 0.05429323] [0.71440951 0.5 0.94570677] [0.28559049 0.5 0.05429323] [0.72677401 0. 0.41829869] [0.27322599 0. 0.58170131] [0.22677401 0.5 0.41829869] [0.77322599 0.5 0.58170131]] cellpar = Cell([[9.022975213247749, 8.936117004086502e-19, -0.02511439620507375], [2.4547704887316057e-19, 2.553376735778379, -5.682501712786817e-19], [0.4872841178449811, -8.642221048757119e-19, 4.1039118460072705]]) forces = [[ 1.49731554e-10 -8.56447594e-29 4.51899518e-10] [-1.49731554e-10 8.57077050e-29 -4.51899518e-10] [ 1.49731554e-10 -8.57706506e-29 4.51899518e-10] [-1.49731554e-10 8.57077050e-29 -4.51899518e-10] [ 1.05354123e-09 -6.96906665e-29 7.80317221e-10] [-1.05354123e-09 6.97536120e-29 -7.80317221e-10] [ 1.05354123e-09 -6.96906665e-29 7.80317221e-10] [-1.05354123e-09 6.97536120e-29 -7.80317221e-10] [-4.27725563e-11 -1.15296384e-29 3.29328786e-11] [ 4.27725563e-11 1.15296384e-29 -3.29328786e-11] [-4.27725563e-11 -1.15296384e-29 3.29328786e-11] [ 4.27725563e-11 1.15296384e-29 -3.29328786e-11] [ 5.27760599e-10 5.17249440e-29 1.06284426e-12] [-5.27760599e-10 -5.17052735e-29 -1.06284426e-12] [ 5.27760599e-10 5.17052735e-29 1.06284426e-12] [-5.27760599e-10 -5.18941102e-29 -1.06284426e-12]] stress = [ 2.06160665e-11 7.71337761e-11 2.20674377e-11 -4.78127819e-30 4.91579607e-11 -1.43389186e-30] energy per atom = -7.159188932151777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0