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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 12:17:18 -347.264295 0.497170 BFGS: 1 12:17:18 -347.275404 0.294189 BFGS: 2 12:17:19 -347.288039 0.210530 BFGS: 3 12:17:19 -347.290106 0.215592 BFGS: 4 12:17:19 -347.298820 0.216900 BFGS: 5 12:17:19 -347.306298 0.196490 BFGS: 6 12:17:19 -347.318493 0.204644 BFGS: 7 12:17:19 -347.329630 0.242041 BFGS: 8 12:17:19 -347.338961 0.154079 BFGS: 9 12:17:19 -347.345165 0.117245 BFGS: 10 12:17:19 -347.348922 0.120036 BFGS: 11 12:17:19 -347.352331 0.100370 BFGS: 12 12:17:19 -347.353703 0.046940 BFGS: 13 12:17:19 -347.354158 0.027214 BFGS: 14 12:17:19 -347.354323 0.024986 BFGS: 15 12:17:20 -347.354427 0.015079 BFGS: 16 12:17:20 -347.354507 0.015080 BFGS: 17 12:17:20 -347.354609 0.025381 BFGS: 18 12:17:20 -347.354755 0.026307 BFGS: 19 12:17:20 -347.354871 0.015513 BFGS: 20 12:17:20 -347.354911 0.006895 BFGS: 21 12:17:20 -347.354917 0.006596 BFGS: 22 12:17:20 -347.354919 0.006405 BFGS: 23 12:17:20 -347.354923 0.006033 BFGS: 24 12:17:20 -347.354936 0.004948 BFGS: 25 12:17:21 -347.354958 0.007173 BFGS: 26 12:17:21 -347.354984 0.006822 BFGS: 27 12:17:21 -347.354997 0.003144 BFGS: 28 12:17:21 -347.355000 0.000615 BFGS: 29 12:17:21 -347.355000 0.000151 BFGS: 30 12:17:21 -347.355000 0.000115 BFGS: 31 12:17:21 -347.355000 0.000064 BFGS: 32 12:17:21 -347.355000 0.000043 BFGS: 33 12:17:21 -347.355000 0.000013 BFGS: 34 12:17:21 -347.355000 0.000007 BFGS: 35 12:17:21 -347.355000 0.000004 BFGS: 36 12:17:22 -347.355000 0.000001 BFGS: 37 12:17:22 -347.355000 0.000000 BFGS: 38 12:17:22 -347.355000 0.000000 BFGS: 39 12:17:22 -347.355000 0.000000 BFGS: 40 12:17:22 -347.355000 0.000000 BFGS: 41 12:17:22 -347.355000 0.000000 BFGS: 42 12:17:22 -347.355000 0.000000 BFGS: 43 12:17:22 -347.355000 0.000000 BFGS: 44 12:17:23 -347.355000 0.000000 BFGS: 45 12:17:23 -347.355000 0.000000 BFGS: 46 12:17:23 -347.355000 0.000000 BFGS: 47 12:17:23 -347.355000 0.000000 BFGS: 48 12:17:23 -347.355000 0.000000 BFGS: 49 12:17:23 -347.355000 0.000000 BFGS: 50 12:17:23 -347.355000 0.000000 BFGS: 51 12:17:24 -347.355000 0.000000 BFGS: 52 12:17:24 -347.355000 0.000000 BFGS: 53 12:17:24 -347.355000 0.000000 BFGS: 54 12:17:24 -347.355000 0.000000 BFGS: 55 12:17:24 -347.355000 0.000000 BFGS: 56 12:17:24 -347.355000 0.000000 BFGS: 57 12:17:24 -347.355000 0.000000 BFGS: 58 12:17:25 -347.355000 0.000000 BFGS: 59 12:17:25 -347.355000 0.000000 BFGS: 60 12:17:25 -347.355000 0.000000 BFGS: 61 12:17:25 -347.355000 0.000000 BFGS: 62 12:17:25 -347.355000 0.000000 BFGS: 63 12:17:25 -347.355000 0.000000 BFGS: 64 12:17:25 -347.355000 0.000000 BFGS: 65 12:17:26 -347.355000 0.000000 BFGS: 66 12:17:26 -347.355000 0.000000 BFGS: 67 12:17:26 -347.355000 0.000000 BFGS: 68 12:17:26 -347.355000 0.000000 BFGS: 69 12:17:26 -347.355000 0.000000 BFGS: 70 12:17:26 -347.355000 0.000000 BFGS: 71 12:17:26 -347.355000 0.000000 BFGS: 72 12:17:26 -347.355000 0.000000 BFGS: 73 12:17:27 -347.355000 0.000000 BFGS: 74 12:17:27 -347.355000 0.000000 BFGS: 75 12:17:27 -347.355000 0.000000 BFGS: 76 12:17:27 -347.355000 0.000000 BFGS: 77 12:17:27 -347.355000 0.000000 BFGS: 78 12:17:27 -347.355000 0.000000 BFGS: 79 12:17:27 -347.355000 0.000000 BFGS: 80 12:17:27 -347.355000 0.000000 BFGS: 81 12:17:27 -347.355000 0.000000 BFGS: 82 12:17:27 -347.355000 0.000000 BFGS: 83 12:17:27 -347.355000 0.000000 BFGS: 84 12:17:27 -347.355000 0.000000 BFGS: 85 12:17:27 -347.355000 0.000000 BFGS: 86 12:17:27 -347.355000 0.000000 BFGS: 87 12:17:27 -347.355000 0.000000 BFGS: 88 12:17:27 -347.355000 0.000000 BFGS: 89 12:17:28 -347.355000 0.000000 BFGS: 90 12:17:28 -347.355000 0.000000 BFGS: 91 12:17:28 -347.355000 0.000000 BFGS: 92 12:17:28 -347.355000 0.000000 BFGS: 93 12:17:28 -347.355000 0.000000 BFGS: 94 12:17:28 -347.355000 0.000000 BFGS: 95 12:17:28 -347.355000 0.000000 BFGS: 96 12:17:28 -347.355000 0.000000 BFGS: 97 12:17:28 -347.355000 0.000000 BFGS: 98 12:17:28 -347.355000 0.000000 BFGS: 99 12:17:28 -347.355000 0.000000 BFGS: 100 12:17:28 -347.355000 0.000000 BFGS: 101 12:17:28 -347.355000 0.000000 BFGS: 102 12:17:28 -347.355000 0.000000 BFGS: 103 12:17:28 -347.355000 0.000000 BFGS: 104 12:17:28 -347.355000 0.000000 BFGS: 105 12:17:28 -347.355000 0.000000 BFGS: 106 12:17:28 -347.355000 0.000000 BFGS: 107 12:17:28 -347.355000 0.000000 BFGS: 108 12:17:28 -347.355000 0.000000 BFGS: 109 12:17:28 -347.355000 0.000000 BFGS: 110 12:17:28 -347.355000 0.000000 BFGS: 111 12:17:28 -347.355000 0.000000 Minimization converged after 111 steps. Maximum force component: 9.922662839538063e-09 eV/Angstrom Maximum stress component: 6.10744012390458e-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] [4.34794103e-32 9.69546795e-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 2.67779591e-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 2.35461365e-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 1.70824912e-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 2.95480928e-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 3.69351160e-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 3.41649823e-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 3.97052497e-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 2.58545812e-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 2.95480928e-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 3.32416044e-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 1.80058691e-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 1.66208022e-31 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [2.30126805e-32 6.00195635e-32 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 4.89390287e-31 4.72500483e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.082764488496248, 9.593223457899402e-19, -1.4950088683787295e-18], [-1.541382244248124, 2.6697523609222924, -7.050135545559401e-18], [-3.305164781381427e-17, -1.9891565741174025e-16, 67.9607999484298]]) forces = [[-2.74401086e-27 -1.65143574e-26 5.64223527e-09] [-2.74401086e-27 -1.65143574e-26 5.64223527e-09] [-2.74401086e-27 -1.65143574e-26 5.64223527e-09] [ 3.05538329e-27 1.83882988e-26 -6.28247928e-09] [ 3.05538329e-27 1.83882988e-26 -6.28247928e-09] [ 3.05538329e-27 1.83882988e-26 -6.28247928e-09] [-1.49605265e-27 -9.00373553e-27 3.07618353e-09] [-1.49605265e-27 -9.00373553e-27 3.07618353e-09] [-1.49605265e-27 -9.00373553e-27 3.07618353e-09] [-3.76982383e-27 -2.26880363e-26 7.75151195e-09] [-3.76982383e-27 -2.26880363e-26 7.75151195e-09] [-3.76982383e-27 -2.26880363e-26 7.75151195e-09] [ 2.77058501e-28 1.66742893e-27 -5.69687704e-10] [ 2.77058501e-28 1.66742893e-27 -5.69687704e-10] [ 2.77058501e-28 1.66742893e-27 -5.69687704e-10] [ 4.24053257e-27 2.55209159e-26 -8.71938329e-09] [ 4.24053257e-27 2.55209159e-26 -8.71938329e-09] [ 4.24053257e-27 2.55209159e-26 -8.71938329e-09] [-3.22125495e-27 -1.93865689e-26 6.62354460e-09] [-3.22125495e-27 -1.93865689e-26 6.62354460e-09] [-3.22125495e-27 -1.93865689e-26 6.62354460e-09] [ 2.19827760e-27 1.32299556e-26 -4.52009852e-09] [ 2.19827760e-27 1.32299556e-26 -4.52009852e-09] [ 2.19802428e-27 1.32301896e-26 -4.52009852e-09] [ 1.38065454e-27 8.30923185e-27 -2.83890193e-09] [ 1.38065454e-27 8.30923185e-27 -2.83890193e-09] [ 1.38065454e-27 8.30923185e-27 -2.83890193e-09] [ 7.62684575e-28 4.59008593e-27 -1.56823206e-09] [ 7.62684575e-28 4.59008593e-27 -1.56823206e-09] [ 7.62414367e-28 4.59031994e-27 -1.56823206e-09] [-2.73799245e-27 -1.65078999e-26 5.63874984e-09] [-2.73799245e-27 -1.65078999e-26 5.63874984e-09] [-2.73799245e-27 -1.65078999e-26 5.63874984e-09] [ 4.82572833e-27 2.90428159e-26 -9.92266284e-09] [ 4.82572833e-27 2.90428159e-26 -9.92266284e-09] [ 4.82572833e-27 2.90428159e-26 -9.92266284e-09] [-1.33405019e-27 -8.02875159e-27 2.74307406e-09] [-1.33405019e-27 -8.02875159e-27 2.74307406e-09] [-1.33408396e-27 -8.02875159e-27 2.74307406e-09] [-3.79393974e-27 -2.28331738e-26 7.80109910e-09] [-3.79393974e-27 -2.28331738e-26 7.80109910e-09] [-3.79393974e-27 -2.28331738e-26 7.80109910e-09] [-1.52050480e-30 -9.15089662e-30 3.12646205e-12] [-1.52050480e-30 -9.15089662e-30 3.12646205e-12] [-1.52050480e-30 -9.15089662e-30 3.12646205e-12] [ 4.00089317e-27 2.40782224e-26 -8.22649785e-09] [ 4.00082562e-27 2.40782809e-26 -8.22649785e-09] [ 4.00082562e-27 2.40782809e-26 -8.22649785e-09] [-3.39175717e-27 -2.04127071e-26 6.97413127e-09] [-3.39175717e-27 -2.04127071e-26 6.97413127e-09] [-3.39175717e-27 -2.04127071e-26 6.97413127e-09] [ 1.75358065e-27 1.05536235e-26 -3.60571262e-09] [ 1.75358065e-27 1.05536235e-26 -3.60571262e-09] [ 1.75358065e-27 1.05536235e-26 -3.60571262e-09]] stress = [-3.81298299e-11 -3.81298299e-11 6.10744012e-11 5.57478520e-27 -9.52907143e-27 1.20333213e-26] energy per atom = -6.432499999995338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0