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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 16:03:25 -347.264295 0.4972 BFGS: 1 16:03:25 -347.275404 0.2942 BFGS: 2 16:03:25 -347.288039 0.2105 BFGS: 3 16:03:25 -347.290106 0.2156 BFGS: 4 16:03:25 -347.298820 0.2169 BFGS: 5 16:03:25 -347.306298 0.1965 BFGS: 6 16:03:25 -347.318493 0.2046 BFGS: 7 16:03:25 -347.329630 0.2420 BFGS: 8 16:03:25 -347.338961 0.1541 BFGS: 9 16:03:25 -347.345165 0.1172 BFGS: 10 16:03:25 -347.348922 0.1200 BFGS: 11 16:03:25 -347.352331 0.1004 BFGS: 12 16:03:26 -347.353703 0.0469 BFGS: 13 16:03:26 -347.354158 0.0272 BFGS: 14 16:03:26 -347.354323 0.0250 BFGS: 15 16:03:26 -347.354427 0.0151 BFGS: 16 16:03:26 -347.354507 0.0151 BFGS: 17 16:03:26 -347.354609 0.0254 BFGS: 18 16:03:26 -347.354755 0.0263 BFGS: 19 16:03:26 -347.354871 0.0155 BFGS: 20 16:03:26 -347.354911 0.0069 BFGS: 21 16:03:26 -347.354917 0.0066 BFGS: 22 16:03:26 -347.354919 0.0064 BFGS: 23 16:03:26 -347.354923 0.0060 BFGS: 24 16:03:26 -347.354936 0.0049 BFGS: 25 16:03:26 -347.354958 0.0072 BFGS: 26 16:03:26 -347.354984 0.0068 BFGS: 27 16:03:26 -347.354997 0.0031 BFGS: 28 16:03:27 -347.355000 0.0006 BFGS: 29 16:03:27 -347.355000 0.0002 BFGS: 30 16:03:27 -347.355000 0.0001 BFGS: 31 16:03:27 -347.355000 0.0001 BFGS: 32 16:03:27 -347.355000 0.0000 BFGS: 33 16:03:27 -347.355000 0.0000 BFGS: 34 16:03:27 -347.355000 0.0000 BFGS: 35 16:03:27 -347.355000 0.0000 BFGS: 36 16:03:27 -347.355000 0.0000 BFGS: 37 16:03:27 -347.355000 0.0000 BFGS: 38 16:03:27 -347.355000 0.0000 BFGS: 39 16:03:27 -347.355000 0.0000 BFGS: 40 16:03:27 -347.355000 0.0000 BFGS: 41 16:03:27 -347.355000 0.0000 BFGS: 42 16:03:27 -347.355000 0.0000 BFGS: 43 16:03:27 -347.355000 0.0000 BFGS: 44 16:03:27 -347.355000 0.0000 BFGS: 45 16:03:27 -347.355000 0.0000 BFGS: 46 16:03:27 -347.355000 0.0000 BFGS: 47 16:03:27 -347.355000 0.0000 BFGS: 48 16:03:27 -347.355000 0.0000 BFGS: 49 16:03:27 -347.355000 0.0000 BFGS: 50 16:03:27 -347.355000 0.0000 BFGS: 51 16:03:28 -347.355000 0.0000 BFGS: 52 16:03:28 -347.355000 0.0000 BFGS: 53 16:03:28 -347.355000 0.0000 BFGS: 54 16:03:28 -347.355000 0.0000 BFGS: 55 16:03:28 -347.355000 0.0000 BFGS: 56 16:03:28 -347.355000 0.0000 BFGS: 57 16:03:28 -347.355000 0.0000 BFGS: 58 16:03:28 -347.355000 0.0000 BFGS: 59 16:03:28 -347.355000 0.0000 BFGS: 60 16:03:28 -347.355000 0.0000 BFGS: 61 16:03:28 -347.355000 0.0000 BFGS: 62 16:03:28 -347.355000 0.0000 BFGS: 63 16:03:28 -347.355000 0.0000 BFGS: 64 16:03:28 -347.355000 0.0000 BFGS: 65 16:03:28 -347.355000 0.0000 BFGS: 66 16:03:28 -347.355000 0.0000 BFGS: 67 16:03:28 -347.355000 0.0000 BFGS: 68 16:03:28 -347.355000 0.0000 BFGS: 69 16:03:28 -347.355000 0.0000 BFGS: 70 16:03:29 -347.355000 0.0000 BFGS: 71 16:03:29 -347.355000 0.0000 BFGS: 72 16:03:29 -347.355000 0.0000 BFGS: 73 16:03:29 -347.355000 0.0000 BFGS: 74 16:03:29 -347.355000 0.0000 BFGS: 75 16:03:29 -347.355000 0.0000 BFGS: 76 16:03:29 -347.355000 0.0000 BFGS: 77 16:03:29 -347.355000 0.0000 BFGS: 78 16:03:29 -347.355000 0.0000 BFGS: 79 16:03:29 -347.355000 0.0000 BFGS: 80 16:03:29 -347.355000 0.0000 BFGS: 81 16:03:29 -347.355000 0.0000 BFGS: 82 16:03:29 -347.355000 0.0000 BFGS: 83 16:03:29 -347.355000 0.0000 BFGS: 84 16:03:30 -347.355000 0.0000 BFGS: 85 16:03:30 -347.355000 0.0000 BFGS: 86 16:03:30 -347.355000 0.0000 BFGS: 87 16:03:30 -347.355000 0.0000 BFGS: 88 16:03:30 -347.355000 0.0000 BFGS: 89 16:03:30 -347.355000 0.0000 BFGS: 90 16:03:30 -347.355000 0.0000 BFGS: 91 16:03:30 -347.355000 0.0000 BFGS: 92 16:03:30 -347.355000 0.0000 BFGS: 93 16:03:30 -347.355000 0.0000 BFGS: 94 16:03:30 -347.355000 0.0000 BFGS: 95 16:03:30 -347.355000 0.0000 BFGS: 96 16:03:30 -347.355000 0.0000 BFGS: 97 16:03:30 -347.355000 0.0000 BFGS: 98 16:03:30 -347.355000 0.0000 BFGS: 99 16:03:30 -347.355000 0.0000 BFGS: 100 16:03:30 -347.355000 0.0000 BFGS: 101 16:03:30 -347.355000 0.0000 BFGS: 102 16:03:31 -347.355000 0.0000 BFGS: 103 16:03:31 -347.355000 0.0000 BFGS: 104 16:03:31 -347.355000 0.0000 BFGS: 105 16:03:31 -347.355000 0.0000 BFGS: 106 16:03:31 -347.355000 0.0000 BFGS: 107 16:03:31 -347.355000 0.0000 BFGS: 108 16:03:31 -347.355000 0.0000 BFGS: 109 16:03:31 -347.355000 0.0000 BFGS: 110 16:03:31 -347.355000 0.0000 BFGS: 111 16:03:31 -347.355000 0.0000 Minimization converged after 111 steps. Maximum force component: 9.922755173086276e-09 eV/Angstrom Maximum stress component: 6.107288701861138e-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 9.23377900e-33 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [1.25887956e-32 4.61688950e-32 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 1.75441801e-31 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148152e-02] [0.00000000e+00 1.93909359e-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 2.16993807e-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 2.86247149e-31 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037038e-01] [1.00000000e+00 4.98624066e-31 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 3.04714707e-31 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 4.61688950e-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 4.06286276e-31 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 2.86247149e-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 2.21610696e-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 2.58545812e-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 1.75441801e-31 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [3.39833442e-32 9.69546795e-32 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [7.17670386e-35 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 5.81728077e-31 4.72507145e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.082764488496246, 2.135163437378198e-18, -1.495009671483411e-18], [-1.541382244248123, 2.66975236092229, -7.050138923038874e-18], [-3.305166556365085e-17, -1.9891575380035912e-16, 67.96079994842974]]) forces = [[-2.74605937e-27 -1.65118035e-26 5.64199957e-09] [-2.74605937e-27 -1.65118035e-26 5.64199957e-09] [-2.74714020e-27 -1.65118035e-26 5.64199957e-09] [ 3.05975566e-27 1.83848488e-26 -6.28257674e-09] [ 3.05975566e-27 1.83848488e-26 -6.28257674e-09] [ 3.05975566e-27 1.83848488e-26 -6.28257674e-09] [-1.49494642e-27 -9.00545429e-27 3.07612967e-09] [-1.49494642e-27 -9.00545429e-27 3.07612967e-09] [-1.49386559e-27 -9.00545429e-27 3.07612967e-09] [-3.76857151e-27 -2.26870030e-26 7.75115518e-09] [-3.77073318e-27 -2.26870030e-26 7.75115518e-09] [-3.76857151e-27 -2.26870030e-26 7.75115518e-09] [ 2.76568187e-28 1.66447798e-27 -5.68679215e-10] [ 2.76568187e-28 1.66447798e-27 -5.68679215e-10] [ 2.76568187e-28 1.66447798e-27 -5.68679215e-10] [ 4.24264564e-27 2.55187500e-26 -8.71927869e-09] [ 4.24372647e-27 2.55187500e-26 -8.71927869e-09] [ 4.24264564e-27 2.55187500e-26 -8.71927869e-09] [-3.22220805e-27 -1.93839270e-26 6.62327839e-09] [-3.22328888e-27 -1.93839270e-26 6.62327839e-09] [-3.22220805e-27 -1.93839270e-26 6.62327839e-09] [ 2.19827793e-27 1.32299569e-26 -4.52009676e-09] [ 2.19827793e-27 1.32299569e-26 -4.52009676e-09] [ 2.19827793e-27 1.32299569e-26 -4.52009676e-09] [ 1.38175509e-27 8.30747804e-27 -2.83894095e-09] [ 1.38175509e-27 8.30747804e-27 -2.83894095e-09] [ 1.38283592e-27 8.30747804e-27 -2.83894095e-09] [ 7.61882365e-28 4.59176253e-27 -1.56880412e-09] [ 7.64044030e-28 4.59176253e-27 -1.56880412e-09] [ 7.61882365e-28 4.59176253e-27 -1.56880412e-09] [-2.74777828e-27 -1.65007620e-26 5.63886678e-09] [-2.74777828e-27 -1.65007620e-26 5.63886678e-09] [-2.74777828e-27 -1.65007620e-26 5.63886678e-09] [ 4.82793749e-27 2.90412282e-26 -9.92275517e-09] [ 4.82793749e-27 2.90412282e-26 -9.92275517e-09] [ 4.82685666e-27 2.90412282e-26 -9.92275517e-09] [-1.33381077e-27 -8.02731031e-27 2.74258031e-09] [-1.33381077e-27 -8.02731031e-27 2.74258031e-09] [-1.33381077e-27 -8.02731031e-27 2.74258031e-09] [-3.79416123e-27 -2.28345056e-26 7.80155033e-09] [-3.79416123e-27 -2.28345056e-26 7.80155033e-09] [-3.79416123e-27 -2.28345056e-26 7.80155033e-09] [-1.56751635e-30 -9.43382704e-30 3.22312547e-12] [-1.56751635e-30 -9.43382704e-30 3.22312547e-12] [-1.56751635e-30 -9.43382704e-30 3.22312547e-12] [ 4.00294455e-27 2.40761503e-26 -8.22640556e-09] [ 4.00294455e-27 2.40761503e-26 -8.22640556e-09] [ 4.00186372e-27 2.40761503e-26 -8.22640556e-09] [-3.39517211e-27 -2.04118718e-26 6.97448210e-09] [-3.39517211e-27 -2.04118718e-26 6.97448210e-09] [-3.39409128e-27 -2.04118718e-26 6.97448210e-09] [ 1.75683166e-27 1.05518022e-26 -3.60572820e-09] [ 1.75683166e-27 1.05518022e-26 -3.60572820e-09] [ 1.75575083e-27 1.05518022e-26 -3.60572820e-09]] stress = [-3.81304688e-11 -3.81304688e-11 6.10728870e-11 5.57464534e-27 -9.52884107e-27 1.48919607e-26] energy per atom = -6.432499999995332 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0