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_Tersoff_1988_C__MO_579868029681_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 16:23:46 -110.859286 2.911014 BFGS: 1 16:23:46 -111.014455 2.809878 BFGS: 2 16:23:47 -111.160237 0.497631 BFGS: 3 16:23:47 -111.167827 0.476496 BFGS: 4 16:23:47 -111.184783 0.413576 BFGS: 5 16:23:47 -111.212268 0.400067 BFGS: 6 16:23:47 -111.234285 0.391368 BFGS: 7 16:23:47 -111.249592 0.252394 BFGS: 8 16:23:47 -111.254387 0.081515 BFGS: 9 16:23:47 -111.254862 0.080711 BFGS: 10 16:23:48 -111.255515 0.070475 BFGS: 11 16:23:48 -111.256286 0.104589 BFGS: 12 16:23:48 -111.257869 0.139472 BFGS: 13 16:23:48 -111.259259 0.108652 BFGS: 14 16:23:48 -111.259873 0.037766 BFGS: 15 16:23:48 -111.259962 0.016711 BFGS: 16 16:23:48 -111.259971 0.014853 BFGS: 17 16:23:48 -111.259980 0.012808 BFGS: 18 16:23:48 -111.260001 0.008293 BFGS: 19 16:23:48 -111.260023 0.007981 BFGS: 20 16:23:48 -111.260037 0.003950 BFGS: 21 16:23:48 -111.260040 0.000755 BFGS: 22 16:23:48 -111.260040 0.000343 BFGS: 23 16:23:48 -111.260040 0.000273 BFGS: 24 16:23:48 -111.260040 0.000246 BFGS: 25 16:23:48 -111.260040 0.000193 BFGS: 26 16:23:48 -111.260040 0.000161 BFGS: 27 16:23:49 -111.260040 0.000070 BFGS: 28 16:23:49 -111.260040 0.000015 BFGS: 29 16:23:49 -111.260040 0.000003 BFGS: 30 16:23:49 -111.260040 0.000000 BFGS: 31 16:23:49 -111.260040 0.000000 BFGS: 32 16:23:49 -111.260040 0.000000 BFGS: 33 16:23:50 -111.260040 0.000000 BFGS: 34 16:23:50 -111.260040 0.000000 Minimization converged after 34 steps. Maximum force component: 4.329495872923417e-09 eV/Angstrom Maximum stress component: 4.7992919160032066e-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 = [[5.55171742e-02 0.00000000e+00 1.16549612e-01] [9.44482826e-01 1.88477106e-34 8.83450388e-01] [5.55517174e-01 5.00000000e-01 1.16549612e-01] [4.44482826e-01 5.00000000e-01 8.83450388e-01] [5.56973735e-01 0.00000000e+00 3.47015729e-01] [4.43026265e-01 0.00000000e+00 6.52984271e-01] [5.69737352e-02 5.00000000e-01 3.47015729e-01] [9.43026265e-01 5.00000000e-01 6.52984271e-01] [2.15649792e-01 0.00000000e+00 9.44625098e-01] [7.84350208e-01 0.00000000e+00 5.53749018e-02] [7.15649792e-01 5.00000000e-01 9.44625098e-01] [2.84350208e-01 5.00000000e-01 5.53749018e-02] [7.29155098e-01 0.00000000e+00 4.20563437e-01] [2.70844902e-01 0.00000000e+00 5.79436563e-01] [2.29155098e-01 5.00000000e-01 4.20563437e-01] [7.70844902e-01 5.00000000e-01 5.79436563e-01]] cellpar = Cell([[9.226450972674025, 1.7062289268543713e-19, 0.10200071368326241], [4.93122277730176e-20, 2.554594015664337, 3.7789353444848113e-19], [0.5552466639493159, 6.274809197437232e-19, 4.140092888106171]]) forces = [[-1.09343090e-12 3.77893284e-28 2.53116855e-09] [ 1.09343090e-12 -3.77893284e-28 -2.53116855e-09] [-1.09343090e-12 3.77893284e-28 2.53116855e-09] [ 1.09343090e-12 -3.77893284e-28 -2.53116855e-09] [-3.12888785e-09 -1.45160402e-28 -6.15922285e-10] [ 3.12888785e-09 1.45160402e-28 6.15922285e-10] [-3.12888785e-09 -1.45160402e-28 -6.15922285e-10] [ 3.12888785e-09 1.45097426e-28 6.15922285e-10] [-3.51031795e-09 5.87286296e-28 4.32949587e-09] [ 3.51031795e-09 -5.87286296e-28 -4.32949587e-09] [-3.51031795e-09 5.87286296e-28 4.32949587e-09] [ 3.51031795e-09 -5.87286296e-28 -4.32949587e-09] [-3.98278723e-10 -1.12812564e-28 -7.07291115e-10] [ 3.98278723e-10 1.12308760e-28 7.07291115e-10] [-3.98278723e-10 -1.12434711e-28 -7.07291115e-10] [ 3.98278723e-10 1.12308760e-28 7.07291115e-10]] stress = [-3.47965405e-11 4.79929192e-11 -3.26230170e-11 9.29660670e-31 -4.76081550e-11 7.65150944e-31] energy per atom = -6.953752487253682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0