element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 10:42:00 -342.229705 0.264970 BFGS: 1 10:42:00 -342.239577 0.239325 BFGS: 2 10:42:00 -342.244097 0.222107 BFGS: 3 10:42:00 -342.247680 0.212084 BFGS: 4 10:42:01 -342.256395 0.190210 BFGS: 5 10:42:01 -342.268252 0.183407 BFGS: 6 10:42:01 -342.280992 0.180286 BFGS: 7 10:42:01 -342.293035 0.156382 BFGS: 8 10:42:01 -342.302827 0.123165 BFGS: 9 10:42:02 -342.307902 0.087110 BFGS: 10 10:42:02 -342.310909 0.080721 BFGS: 11 10:42:02 -342.313399 0.068800 BFGS: 12 10:42:02 -342.314360 0.038500 BFGS: 13 10:42:02 -342.314702 0.019597 BFGS: 14 10:42:02 -342.314825 0.017882 BFGS: 15 10:42:02 -342.314924 0.016973 BFGS: 16 10:42:02 -342.315022 0.017944 BFGS: 17 10:42:02 -342.315126 0.017208 BFGS: 18 10:42:02 -342.315225 0.019103 BFGS: 19 10:42:02 -342.315298 0.013126 BFGS: 20 10:42:02 -342.315331 0.006121 BFGS: 21 10:42:03 -342.315340 0.005949 BFGS: 22 10:42:03 -342.315342 0.005826 BFGS: 23 10:42:03 -342.315345 0.005627 BFGS: 24 10:42:03 -342.315350 0.005137 BFGS: 25 10:42:03 -342.315362 0.007635 BFGS: 26 10:42:03 -342.315379 0.009270 BFGS: 27 10:42:03 -342.315395 0.006711 BFGS: 28 10:42:03 -342.315402 0.002203 BFGS: 29 10:42:03 -342.315403 0.000247 BFGS: 30 10:42:03 -342.315403 0.000055 BFGS: 31 10:42:03 -342.315403 0.000040 BFGS: 32 10:42:03 -342.315403 0.000027 BFGS: 33 10:42:04 -342.315403 0.000018 BFGS: 34 10:42:04 -342.315403 0.000012 BFGS: 35 10:42:04 -342.315403 0.000007 BFGS: 36 10:42:04 -342.315403 0.000004 BFGS: 37 10:42:04 -342.315403 0.000002 BFGS: 38 10:42:04 -342.315403 0.000003 BFGS: 39 10:42:04 -342.315403 0.000003 BFGS: 40 10:42:04 -342.315403 0.000003 BFGS: 41 10:42:04 -342.315403 0.000003 BFGS: 42 10:42:04 -342.315403 0.000002 BFGS: 43 10:42:04 -342.315403 0.000001 BFGS: 44 10:42:05 -342.315403 0.000000 BFGS: 45 10:42:05 -342.315403 0.000000 BFGS: 46 10:42:05 -342.315403 0.000000 BFGS: 47 10:42:05 -342.315403 0.000000 BFGS: 48 10:42:05 -342.315403 0.000000 BFGS: 49 10:42:05 -342.315403 0.000000 Minimization converged after 49 steps. Maximum force component: 6.546573163198254e-09 eV/Angstrom Maximum stress component: 9.087424387212939e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.04651000e-32 3.69381608e-32 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [0.00000000e+00 0.00000000e+00 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 1.47752643e-31 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148153e-02] [0.00000000e+00 0.00000000e+00 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 1.25589747e-30 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 1.03426850e-30 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037037e-01] [1.00000000e+00 0.00000000e+00 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 1.18202115e-30 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [0.00000000e+00 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 2.36404229e-30 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 1.77303172e-30 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 5.17134251e-31 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 7.38763216e-31 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 5.91010573e-31 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 5.17134251e-31 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [0.00000000e+00 1.10814482e-31 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [0.00000000e+00 0.00000000e+00 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 1.92078436e-30 4.42223591e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.082510379097041, 4.1698909265350347e-19, -2.6577974686318887e-17], [-1.5412551895485205, 2.6695322957272367, -1.0142882915638868e-16], [-5.872374654649349e-16, -2.925479173521539e-15, 67.95519799887664]]) forces = [[-1.11957579e-26 -5.57701314e-26 1.29548081e-09] [-1.11957579e-26 -5.57701314e-26 1.29548081e-09] [-1.11954878e-26 -5.57701314e-26 1.29548081e-09] [-5.65719242e-26 -2.81830736e-25 6.54657316e-09] [-5.65717891e-26 -2.81831204e-25 6.54657316e-09] [-5.65719242e-26 -2.81830736e-25 6.54657316e-09] [-5.30810897e-26 -2.64445192e-25 6.14270712e-09] [-5.30810897e-26 -2.64445192e-25 6.14270712e-09] [-5.30814950e-26 -2.64444724e-25 6.14270712e-09] [-2.36012701e-26 -1.17582306e-25 2.73126719e-09] [-2.36012701e-26 -1.17582306e-25 2.73126719e-09] [-2.36012701e-26 -1.17582306e-25 2.73126719e-09] [ 8.92919294e-27 4.44786367e-26 -1.03319360e-09] [ 8.92919294e-27 4.44786367e-26 -1.03319360e-09] [ 8.92892276e-27 4.44786367e-26 -1.03319360e-09] [ 3.00468291e-26 1.49688940e-25 -3.47708561e-09] [ 3.00466940e-26 1.49689408e-25 -3.47708561e-09] [ 3.00468291e-26 1.49688940e-25 -3.47708561e-09] [ 2.78779003e-26 1.38884782e-25 -3.22609688e-09] [ 2.78779003e-26 1.38884314e-25 -3.22609688e-09] [ 2.78779003e-26 1.38884782e-25 -3.22609688e-09] [-2.77195349e-26 -1.38089054e-25 3.20764575e-09] [-2.77191972e-26 -1.38089054e-25 3.20764575e-09] [-2.77195349e-26 -1.38089054e-25 3.20764575e-09] [ 3.97419595e-26 1.97985111e-25 -4.59894486e-09] [ 3.97419595e-26 1.97985111e-25 -4.59894486e-09] [ 3.97420945e-26 1.97985111e-25 -4.59894486e-09] [-7.73099331e-27 -3.85184995e-26 8.94725377e-10] [-7.73126350e-27 -3.85184995e-26 8.94725377e-10] [-7.73099331e-27 -3.85184995e-26 8.94725377e-10] [-2.74322046e-26 -1.36668468e-25 3.17461471e-09] [-2.74326099e-26 -1.36668000e-25 3.17461471e-09] [-2.74324748e-26 -1.36668468e-25 3.17461471e-09] [ 2.17758650e-26 1.08477741e-25 -2.51981221e-09] [ 2.17758650e-26 1.08477741e-25 -2.51981221e-09] [ 2.17755273e-26 1.08477741e-25 -2.51981221e-09] [ 3.78386196e-26 1.88503118e-25 -4.37869011e-09] [ 3.78386196e-26 1.88503118e-25 -4.37869011e-09] [ 3.78386196e-26 1.88503118e-25 -4.37869011e-09] [ 4.74252002e-26 2.36258520e-25 -5.48798797e-09] [ 4.74252002e-26 2.36258520e-25 -5.48798797e-09] [ 4.74246598e-26 2.36258052e-25 -5.48798797e-09] [ 4.00531637e-26 1.99532765e-25 -4.63489492e-09] [ 4.00532988e-26 1.99532297e-25 -4.63489492e-09] [ 4.00531637e-26 1.99532765e-25 -4.63489492e-09] [-2.24658828e-28 -1.12551749e-27 2.61226133e-11] [-2.24658828e-28 -1.12551749e-27 2.61226133e-11] [-2.24253549e-28 -1.12598547e-27 2.61226133e-11] [-3.19308423e-26 -1.59065639e-25 3.69491627e-09] [-3.19308423e-26 -1.59065639e-25 3.69491627e-09] [-3.19308423e-26 -1.59065639e-25 3.69491627e-09] [-1.41961786e-26 -7.07157087e-26 1.64265862e-09] [-1.41961786e-26 -7.07157087e-26 1.64265862e-09] [-1.41963137e-26 -7.07157087e-26 1.64265862e-09]] stress = [ 9.08742439e-11 9.08742439e-11 -2.22329822e-11 -3.27374841e-26 6.24177867e-26 -3.24149843e-26] energy per atom = -6.339174124303871 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0