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 13:17:02 -342.229705 0.264970 BFGS: 1 13:17:02 -342.239577 0.239325 BFGS: 2 13:17:02 -342.244097 0.222107 BFGS: 3 13:17:02 -342.247680 0.212084 BFGS: 4 13:17:02 -342.256395 0.190210 BFGS: 5 13:17:02 -342.268252 0.183407 BFGS: 6 13:17:02 -342.280992 0.180286 BFGS: 7 13:17:02 -342.293035 0.156382 BFGS: 8 13:17:02 -342.302827 0.123165 BFGS: 9 13:17:03 -342.307902 0.087110 BFGS: 10 13:17:03 -342.310909 0.080721 BFGS: 11 13:17:04 -342.313399 0.068800 BFGS: 12 13:17:04 -342.314360 0.038500 BFGS: 13 13:17:06 -342.314702 0.019597 BFGS: 14 13:17:07 -342.314825 0.017882 BFGS: 15 13:17:07 -342.314924 0.016973 BFGS: 16 13:17:08 -342.315022 0.017944 BFGS: 17 13:17:09 -342.315126 0.017208 BFGS: 18 13:17:10 -342.315225 0.019103 BFGS: 19 13:17:10 -342.315298 0.013126 BFGS: 20 13:17:11 -342.315331 0.006121 BFGS: 21 13:17:11 -342.315340 0.005949 BFGS: 22 13:17:11 -342.315342 0.005826 BFGS: 23 13:17:11 -342.315345 0.005627 BFGS: 24 13:17:11 -342.315350 0.005137 BFGS: 25 13:17:12 -342.315362 0.007635 BFGS: 26 13:17:13 -342.315379 0.009270 BFGS: 27 13:17:14 -342.315395 0.006711 BFGS: 28 13:17:14 -342.315402 0.002203 BFGS: 29 13:17:15 -342.315403 0.000247 BFGS: 30 13:17:16 -342.315403 0.000055 BFGS: 31 13:17:17 -342.315403 0.000040 BFGS: 32 13:17:18 -342.315403 0.000027 BFGS: 33 13:17:19 -342.315403 0.000018 BFGS: 34 13:17:20 -342.315403 0.000012 BFGS: 35 13:17:21 -342.315403 0.000007 BFGS: 36 13:17:23 -342.315403 0.000004 BFGS: 37 13:17:24 -342.315403 0.000002 BFGS: 38 13:17:24 -342.315403 0.000003 BFGS: 39 13:17:26 -342.315403 0.000003 BFGS: 40 13:17:27 -342.315403 0.000003 BFGS: 41 13:17:28 -342.315403 0.000003 BFGS: 42 13:17:29 -342.315403 0.000002 BFGS: 43 13:17:31 -342.315403 0.000001 BFGS: 44 13:17:32 -342.315403 0.000000 BFGS: 45 13:17:33 -342.315403 0.000000 BFGS: 46 13:17:35 -342.315403 0.000000 BFGS: 47 13:17:35 -342.315403 0.000000 BFGS: 48 13:17:36 -342.315403 0.000000 BFGS: 49 13:17:38 -342.315403 0.000000 Minimization converged after 49 steps. Maximum force component: 6.546808141901415e-09 eV/Angstrom Maximum stress component: 9.087452069049555e-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 = [[0.00000000e+00 0.00000000e+00 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 2.95505286e-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 5.91010573e-31 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 3.69381608e-31 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 5.91010573e-31 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 1.47752643e-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 5.91010573e-31 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 0.00000000e+00 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 0.00000000e+00 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 0.00000000e+00 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 1.47752643e-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 7.38763216e-32 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [0.00000000e+00 0.00000000e+00 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 1.18202115e-30 4.42231585e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0825103790970414, 2.8944828626506616e-19, -2.647825874804683e-17], [-1.5412551895485207, 2.6695322957272367, -1.0152854509466288e-16], [-5.850375367808164e-16, -2.9267493029395677e-15, 67.95519799887666]]) forces = [[-1.11510124e-26 -5.57879982e-26 1.29531172e-09] [-1.11507422e-26 -5.57879982e-26 1.29531172e-09] [-1.11510124e-26 -5.57879982e-26 1.29531172e-09] [-5.63641750e-26 -2.81962280e-25 6.54680814e-09] [-5.63633644e-26 -2.81962748e-25 6.54680814e-09] [-5.63630943e-26 -2.81962748e-25 6.54680814e-09] [-5.28817200e-26 -2.64552251e-25 6.14253799e-09] [-5.28818551e-26 -2.64552251e-25 6.14253799e-09] [-5.28818551e-26 -2.64552251e-25 6.14253799e-09] [-2.35129598e-26 -1.17627561e-25 2.73115440e-09] [-2.35129598e-26 -1.17627561e-25 2.73115440e-09] [-2.35129598e-26 -1.17627561e-25 2.73115440e-09] [ 8.89320737e-27 4.44913608e-26 -1.03302436e-09] [ 8.89320737e-27 4.44915948e-26 -1.03302436e-09] [ 8.89320737e-27 4.44915948e-26 -1.03302436e-09] [ 2.99358702e-26 1.49759258e-25 -3.47720934e-09] [ 2.99358702e-26 1.49759258e-25 -3.47720934e-09] [ 2.99358702e-26 1.49759258e-25 -3.47720934e-09] [ 2.77732332e-26 1.38942120e-25 -3.22603902e-09] [ 2.77732332e-26 1.38942120e-25 -3.22603902e-09] [ 2.77729630e-26 1.38942120e-25 -3.22603902e-09] [-2.76130998e-26 -1.38145548e-25 3.20753283e-09] [-2.76130998e-26 -1.38145548e-25 3.20753283e-09] [-2.76133700e-26 -1.38145314e-25 3.20753283e-09] [ 3.95927230e-26 1.98072470e-25 -4.59896654e-09] [ 3.95924529e-26 1.98072470e-25 -4.59896654e-09] [ 3.95924529e-26 1.98072470e-25 -4.59896654e-09] [-7.70224453e-27 -3.85317820e-26 8.94656358e-10] [-7.70224453e-27 -3.85317820e-26 8.94656358e-10] [-7.70224453e-27 -3.85317820e-26 8.94656358e-10] [-2.73311567e-26 -1.36728738e-25 3.17465812e-09] [-2.73311567e-26 -1.36728738e-25 3.17465812e-09] [-2.73311567e-26 -1.36728738e-25 3.17465812e-09] [ 2.16916703e-26 1.08516252e-25 -2.51960201e-09] [ 2.16916703e-26 1.08516252e-25 -2.51960201e-09] [ 2.16916703e-26 1.08516252e-25 -2.51960201e-09] [ 3.76964671e-26 1.88582957e-25 -4.37864363e-09] [ 3.76964671e-26 1.88582957e-25 -4.37864363e-09] [ 3.76964671e-26 1.88582957e-25 -4.37864363e-09] [ 4.72475039e-26 2.36357293e-25 -5.48792144e-09] [ 4.72475039e-26 2.36357293e-25 -5.48792144e-09] [ 4.72475039e-26 2.36357293e-25 -5.48792144e-09] [ 3.99028163e-26 1.99614250e-25 -4.63479720e-09] [ 3.99028163e-26 1.99614250e-25 -4.63479720e-09] [ 3.99028163e-26 1.99614250e-25 -4.63479720e-09] [-2.23024214e-28 -1.12205893e-27 2.60309737e-11] [-2.23024214e-28 -1.12205893e-27 2.60309737e-11] [-2.23024214e-28 -1.12205893e-27 2.60309737e-11] [-3.18118916e-26 -1.59138030e-25 3.69499360e-09] [-3.18118916e-26 -1.59138030e-25 3.69499360e-09] [-3.18118916e-26 -1.59138030e-25 3.69499360e-09] [-1.41401657e-26 -7.07417436e-26 1.64251765e-09] [-1.41404359e-26 -7.07417436e-26 1.64251765e-09] [-1.41404359e-26 -7.07417436e-26 1.64251765e-09]] stress = [ 9.08745207e-11 9.08745207e-11 -2.22298839e-11 -3.25960470e-26 6.21730907e-26 -2.17934766e-26] energy per atom = -6.339174124303873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0