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 16:15:23 -110.859286 2.9110 BFGS: 1 16:15:23 -111.014455 2.8099 BFGS: 2 16:15:23 -111.160237 0.4976 BFGS: 3 16:15:23 -111.167827 0.4765 BFGS: 4 16:15:23 -111.184783 0.4136 BFGS: 5 16:15:23 -111.212268 0.4001 BFGS: 6 16:15:23 -111.234285 0.3914 BFGS: 7 16:15:23 -111.249592 0.2524 BFGS: 8 16:15:23 -111.254387 0.0815 BFGS: 9 16:15:23 -111.254862 0.0807 BFGS: 10 16:15:23 -111.255515 0.0705 BFGS: 11 16:15:23 -111.256286 0.1046 BFGS: 12 16:15:23 -111.257869 0.1395 BFGS: 13 16:15:23 -111.259259 0.1087 BFGS: 14 16:15:23 -111.259873 0.0378 BFGS: 15 16:15:23 -111.259962 0.0167 BFGS: 16 16:15:23 -111.259971 0.0149 BFGS: 17 16:15:23 -111.259980 0.0128 BFGS: 18 16:15:23 -111.260001 0.0083 BFGS: 19 16:15:23 -111.260023 0.0080 BFGS: 20 16:15:23 -111.260037 0.0039 BFGS: 21 16:15:23 -111.260040 0.0008 BFGS: 22 16:15:23 -111.260040 0.0003 BFGS: 23 16:15:23 -111.260040 0.0003 BFGS: 24 16:15:23 -111.260040 0.0002 BFGS: 25 16:15:23 -111.260040 0.0002 BFGS: 26 16:15:23 -111.260040 0.0002 BFGS: 27 16:15:23 -111.260040 0.0001 BFGS: 28 16:15:23 -111.260040 0.0000 BFGS: 29 16:15:23 -111.260040 0.0000 BFGS: 30 16:15:23 -111.260040 0.0000 BFGS: 31 16:15:23 -111.260040 0.0000 BFGS: 32 16:15:23 -111.260040 0.0000 BFGS: 33 16:15:23 -111.260040 0.0000 BFGS: 34 16:15:23 -111.260040 0.0000 Minimization converged after 34 steps. Maximum force component: 4.329480440823373e-09 eV/Angstrom Maximum stress component: 4.799028707479801e-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 5.65431317e-35 1.16549612e-01] [9.44482826e-01 0.00000000e+00 8.83450388e-01] [5.55517174e-01 5.00000000e-01 1.16549612e-01] [4.44482826e-01 5.00000000e-01 8.83450388e-01] [5.56973735e-01 2.26172527e-34 3.47015729e-01] [4.43026265e-01 2.26172527e-34 6.52984271e-01] [5.69737352e-02 5.00000000e-01 3.47015729e-01] [9.43026265e-01 5.00000000e-01 6.52984271e-01] [2.15649792e-01 1.96016190e-33 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 1.50781684e-34 4.20563437e-01] [2.70844902e-01 3.76954211e-34 5.79436563e-01] [2.29155098e-01 5.00000000e-01 4.20563437e-01] [7.70844902e-01 5.00000000e-01 5.79436563e-01]] cellpar = Cell([[9.22645097267403, -9.66130820932425e-21, 0.1020007136832742], [-1.1440004830994829e-20, 2.5545940156643367, -1.5402650667348563e-18], [0.555246663949313, -2.5146476880079346e-18, 4.140092888106171]]) forces = [[-1.18967336e-12 -1.53930875e-27 2.53112040e-09] [ 1.18967336e-12 1.53918280e-27 -2.53112040e-09] [-1.18967336e-12 -1.53930875e-27 2.53112040e-09] [ 1.18967336e-12 1.53930875e-27 -2.53112040e-09] [-3.12882728e-09 3.56811297e-28 -6.15918164e-10] [ 3.12882728e-09 -3.56811297e-28 6.15918164e-10] [-3.12882728e-09 3.56811297e-28 -6.15918164e-10] [ 3.12882728e-09 -3.56811297e-28 6.15918164e-10] [-3.51030038e-09 -2.65290036e-27 4.32948044e-09] [ 3.51030038e-09 2.65290036e-27 -4.32948044e-09] [-3.51030038e-09 -2.65290036e-27 4.32948044e-09] [ 3.51030038e-09 2.65290036e-27 -4.32948044e-09] [-3.98280957e-10 4.27845732e-28 -7.07236880e-10] [ 3.98280957e-10 -4.27845732e-28 7.07236880e-10] [-3.98280957e-10 4.27845732e-28 -7.07236880e-10] [ 3.98280957e-10 -4.27971684e-28 7.07236880e-10]] stress = [-3.47928943e-11 4.79902871e-11 -3.26260433e-11 -2.15665523e-31 -4.76063684e-11 -1.77490889e-31] energy per atom = -6.953752487253678 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0