element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:30:58 -93.313356 10.0940 BFGS: 1 16:30:58 -95.867123 3.0700 BFGS: 2 16:30:58 -96.635234 2.1929 BFGS: 3 16:30:58 -96.782644 1.8264 BFGS: 4 16:30:58 -96.915956 1.5739 BFGS: 5 16:30:58 -97.035876 1.3893 BFGS: 6 16:30:58 -97.150339 1.2381 BFGS: 7 16:30:58 -97.258542 1.1060 BFGS: 8 16:30:58 -97.359035 0.9864 BFGS: 9 16:30:58 -97.450551 0.8751 BFGS: 10 16:30:58 -97.532237 0.7698 BFGS: 11 16:30:58 -97.603631 0.6688 BFGS: 12 16:30:58 -97.664581 0.5711 BFGS: 13 16:30:58 -97.715164 0.4760 BFGS: 14 16:30:58 -97.755630 0.3833 BFGS: 15 16:30:58 -97.786380 0.2925 BFGS: 16 16:30:58 -97.807989 0.3229 BFGS: 17 16:30:58 -97.821340 0.3585 BFGS: 18 16:30:58 -97.828185 0.3884 BFGS: 19 16:30:58 -97.831719 0.3941 BFGS: 20 16:30:58 -97.844739 0.3941 BFGS: 21 16:30:58 -97.857621 0.3817 BFGS: 22 16:30:58 -97.871002 0.3626 BFGS: 23 16:30:58 -97.884676 0.3394 BFGS: 24 16:30:58 -97.898276 0.3132 BFGS: 25 16:30:58 -97.911420 0.2848 BFGS: 26 16:30:58 -97.923748 0.2548 BFGS: 27 16:30:58 -97.934951 0.2236 BFGS: 28 16:30:58 -97.944783 0.1914 BFGS: 29 16:30:59 -97.953064 0.1586 BFGS: 30 16:30:59 -97.959674 0.1322 BFGS: 31 16:30:59 -97.964552 0.1184 BFGS: 32 16:30:59 -97.967700 0.1030 BFGS: 33 16:30:59 -97.969243 0.1209 BFGS: 34 16:30:59 -97.969720 0.1299 BFGS: 35 16:30:59 -97.971023 0.1383 BFGS: 36 16:30:59 -97.973334 0.1301 BFGS: 37 16:30:59 -97.976336 0.0884 BFGS: 38 16:30:59 -97.978198 0.0320 BFGS: 39 16:30:59 -97.978648 0.0081 BFGS: 40 16:30:59 -97.978682 0.0020 BFGS: 41 16:30:59 -97.978683 0.0006 BFGS: 42 16:30:59 -97.978683 0.0002 BFGS: 43 16:30:59 -97.978683 0.0001 BFGS: 44 16:30:59 -97.978683 0.0001 BFGS: 45 16:30:59 -97.978683 0.0000 BFGS: 46 16:30:59 -97.978683 0.0000 BFGS: 47 16:30:59 -97.978683 0.0000 BFGS: 48 16:30:59 -97.978683 0.0000 BFGS: 49 16:30:59 -97.978683 0.0000 BFGS: 50 16:30:59 -97.978683 0.0000 BFGS: 51 16:30:59 -97.978683 0.0000 Minimization converged after 51 steps. Maximum force component: 6.878742150285439e-09 eV/Angstrom Maximum stress component: 7.592962366549421e-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 = [[0.25 0.25 0.17044017] [0.75 0.75 0.17044017] [0.75 0.25 0.82955983] [0.25 0.75 0.82955983] [0.75 0.75 0.82955983] [0.25 0.25 0.82955983] [0.25 0.75 0.17044017] [0.75 0.25 0.17044017] [1. 0.85137456 0.67404445] [1. 0.14862544 0.67404445] [1. 0.85137456 0.32595555] [1. 0.14862544 0.32595555] [0.5 0.35137456 0.67404445] [0.5 0.64862544 0.67404445] [0.5 0.35137456 0.32595555] [0.5 0.64862544 0.32595555]] cellpar = Cell([[5.0986751242225115, 2.496758482151509e-37, 0.0], [-2.1731308185797272e-36, 5.29319597584239, 0.0], [0.0, 0.0, 4.541060964553548]]) forces = [[ 2.01107274e-30 9.84797578e-68 -3.38979304e-09] [ 2.51384092e-31 -2.60974711e-31 -3.38979304e-09] [-3.77076138e-30 -3.91462066e-31 3.38979304e-09] [-2.01107274e-30 -5.21949421e-31 3.38979304e-09] [ 5.15337389e-30 -5.21949421e-31 3.38979304e-09] [ 0.00000000e+00 0.00000000e+00 3.38979304e-09] [ 4.02214547e-30 -5.21949421e-31 -3.38979304e-09] [ 4.83914377e-30 -1.30487355e-31 -3.38979304e-09] [-4.07075236e-46 9.91532117e-10 6.87874215e-09] [ 4.07075236e-46 -9.91532117e-10 6.87874215e-09] [-4.07075236e-46 9.91532117e-10 -6.87874215e-09] [ 4.07075236e-46 -9.91532117e-10 -6.87874215e-09] [-4.07075236e-46 9.91532117e-10 6.87874215e-09] [ 4.07075236e-46 -9.91532117e-10 6.87874215e-09] [-2.51384092e-31 9.91532117e-10 -6.87874215e-09] [ 2.51384092e-31 -9.91532117e-10 -6.87874215e-09]] stress = [-5.01763540e-11 7.59296237e-11 2.43786189e-11 0.00000000e+00 0.00000000e+00 -7.30743781e-33] energy per atom = -6.1236676861934125 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:31:03 -78.606198 8.7974 BFGS: 1 16:31:03 -81.602217 4.8735 BFGS: 2 16:31:03 -83.492784 3.8292 BFGS: 3 16:31:03 -84.999731 2.9012 BFGS: 4 16:31:03 -86.055195 1.8546 BFGS: 5 16:31:03 -86.690333 0.8859 BFGS: 6 16:31:03 -86.909105 0.5870 BFGS: 7 16:31:03 -86.916427 0.5836 BFGS: 8 16:31:03 -86.930383 0.5727 BFGS: 9 16:31:03 -86.951005 0.5520 BFGS: 10 16:31:03 -86.971855 0.5298 BFGS: 11 16:31:03 -86.993375 0.5067 BFGS: 12 16:31:03 -87.015343 0.5019 BFGS: 13 16:31:03 -87.037481 0.5165 BFGS: 14 16:31:03 -87.059526 0.5198 BFGS: 15 16:31:03 -87.081235 0.5143 BFGS: 16 16:31:03 -87.102394 0.5019 BFGS: 17 16:31:03 -87.122814 0.4840 BFGS: 18 16:31:03 -87.142334 0.4617 BFGS: 19 16:31:03 -87.160819 0.4359 BFGS: 20 16:31:03 -87.178160 0.4073 BFGS: 21 16:31:03 -87.194268 0.3765 BFGS: 22 16:31:03 -87.209073 0.3438 BFGS: 23 16:31:03 -87.222519 0.3098 BFGS: 24 16:31:03 -87.234563 0.2745 BFGS: 25 16:31:03 -87.245169 0.2384 BFGS: 26 16:31:03 -87.254314 0.2016 BFGS: 27 16:31:03 -87.261985 0.1642 BFGS: 28 16:31:03 -87.268173 0.1264 BFGS: 29 16:31:03 -87.272878 0.0886 BFGS: 30 16:31:03 -87.276106 0.0745 BFGS: 31 16:31:03 -87.277879 0.0746 BFGS: 32 16:31:03 -87.278309 0.0730 BFGS: 33 16:31:03 -87.278409 0.0710 BFGS: 34 16:31:03 -87.279083 0.0498 BFGS: 35 16:31:03 -87.279516 0.0398 BFGS: 36 16:31:03 -87.279826 0.0320 BFGS: 37 16:31:03 -87.279908 0.0145 BFGS: 38 16:31:03 -87.279926 0.0072 BFGS: 39 16:31:03 -87.279929 0.0028 BFGS: 40 16:31:03 -87.279930 0.0010 BFGS: 41 16:31:03 -87.279930 0.0004 BFGS: 42 16:31:03 -87.279930 0.0001 BFGS: 43 16:31:03 -87.279930 0.0000 BFGS: 44 16:31:03 -87.279930 0.0000 BFGS: 45 16:31:03 -87.279930 0.0000 BFGS: 46 16:31:03 -87.279930 0.0000 BFGS: 47 16:31:03 -87.279930 0.0000 Minimization converged after 47 steps. Maximum force component: 2.1612942539005117e-09 eV/Angstrom Maximum stress component: 9.426926972285035e-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 = [[2.50000000e-01 2.50000000e-01 1.13562933e-01] [7.50000000e-01 7.50000000e-01 1.13562933e-01] [7.50000000e-01 2.50000000e-01 8.86437067e-01] [2.50000000e-01 7.50000000e-01 8.86437067e-01] [7.50000000e-01 7.50000000e-01 8.86437067e-01] [2.50000000e-01 2.50000000e-01 8.86437067e-01] [2.50000000e-01 7.50000000e-01 1.13562933e-01] [7.50000000e-01 2.50000000e-01 1.13562933e-01] [9.03851199e-17 1.51611011e-01 7.75709510e-01] [9.03851199e-17 8.48388989e-01 7.75709510e-01] [9.03851199e-17 1.51611011e-01 2.24290490e-01] [9.03851199e-17 8.48388989e-01 2.24290490e-01] [5.00000000e-01 6.51611011e-01 7.75709510e-01] [5.00000000e-01 3.48388989e-01 7.75709510e-01] [5.00000000e-01 6.51611011e-01 2.24290490e-01] [5.00000000e-01 3.48388989e-01 2.24290490e-01]] cellpar = Cell([[5.018413047249895, 1.7932514989100208e-36, 0.0], [-1.2514224209936497e-35, 5.078985101823181, 0.0], [0.0, 0.0, 6.839094787607536]]) forces = [[-2.47426866e-31 5.00826598e-31 -2.16129425e-09] [ 5.02585822e-31 -4.77350351e-31 -2.16129425e-09] [-3.34026269e-30 -1.25206650e-31 2.16129425e-09] [-4.94853732e-31 2.50413299e-31 2.16129425e-09] [ 3.21654926e-30 -1.09555818e-31 2.16129425e-09] [-9.89707465e-31 -3.53656500e-67 2.16129425e-09] [ 4.94853732e-31 1.25206650e-31 -2.16129425e-09] [ 1.48456120e-30 -3.75619949e-31 -2.16129425e-09] [ 1.23713433e-31 4.55669276e-10 2.44791687e-10] [-2.47426866e-31 -4.55669276e-10 2.44791687e-10] [-1.12273365e-45 4.55669276e-10 -2.44791687e-10] [-1.23713433e-31 -4.55669276e-10 -2.44791687e-10] [ 1.23713433e-31 4.55669276e-10 2.44791687e-10] [ 1.12273365e-45 -4.55669276e-10 2.44791687e-10] [-1.12273365e-45 4.55669276e-10 -2.44791687e-10] [ 1.12273365e-45 -4.55669276e-10 -2.44791687e-10]] stress = [ 9.22884377e-11 3.30314282e-11 9.42692697e-11 0.00000000e+00 0.00000000e+00 -3.86871827e-33] energy per atom = -5.454995607418524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1