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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 13:17:09 -342.162663 0.281804 BFGS: 1 13:17:09 -342.174197 0.195496 BFGS: 2 13:17:09 -342.176975 0.188924 BFGS: 3 13:17:09 -342.181158 0.181843 BFGS: 4 13:17:09 -342.185316 0.173570 BFGS: 5 13:17:09 -342.194767 0.160112 BFGS: 6 13:17:10 -342.205368 0.158099 BFGS: 7 13:17:10 -342.215079 0.147358 BFGS: 8 13:17:10 -342.221472 0.105924 BFGS: 9 13:17:11 -342.224340 0.076720 BFGS: 10 13:17:12 -342.226863 0.075814 BFGS: 11 13:17:12 -342.228424 0.054959 BFGS: 12 13:17:12 -342.229203 0.028087 BFGS: 13 13:17:13 -342.229438 0.016509 BFGS: 14 13:17:13 -342.229537 0.013927 BFGS: 15 13:17:14 -342.229604 0.012483 BFGS: 16 13:17:14 -342.229656 0.012041 BFGS: 17 13:17:15 -342.229707 0.014482 BFGS: 18 13:17:15 -342.229775 0.015875 BFGS: 19 13:17:16 -342.229857 0.012895 BFGS: 20 13:17:16 -342.229918 0.009425 BFGS: 21 13:17:16 -342.229940 0.007996 BFGS: 22 13:17:16 -342.229946 0.007852 BFGS: 23 13:17:16 -342.229951 0.007721 BFGS: 24 13:17:16 -342.229964 0.007303 BFGS: 25 13:17:16 -342.229990 0.010589 BFGS: 26 13:17:16 -342.230036 0.013812 BFGS: 27 13:17:16 -342.230084 0.011277 BFGS: 28 13:17:16 -342.230106 0.004486 BFGS: 29 13:17:17 -342.230110 0.000661 BFGS: 30 13:17:17 -342.230110 0.000149 BFGS: 31 13:17:17 -342.230110 0.000123 BFGS: 32 13:17:17 -342.230110 0.000087 BFGS: 33 13:17:17 -342.230110 0.000044 BFGS: 34 13:17:17 -342.230110 0.000030 BFGS: 35 13:17:17 -342.230110 0.000015 BFGS: 36 13:17:17 -342.230110 0.000008 BFGS: 37 13:17:17 -342.230110 0.000005 BFGS: 38 13:17:18 -342.230110 0.000002 BFGS: 39 13:17:18 -342.230110 0.000001 BFGS: 40 13:17:18 -342.230110 0.000001 BFGS: 41 13:17:19 -342.230110 0.000001 BFGS: 42 13:17:20 -342.230110 0.000000 BFGS: 43 13:17:21 -342.230110 0.000000 BFGS: 44 13:17:22 -342.230110 0.000000 BFGS: 45 13:17:23 -342.230110 0.000000 BFGS: 46 13:17:24 -342.230110 0.000000 BFGS: 47 13:17:25 -342.230110 0.000000 BFGS: 48 13:17:26 -342.230110 0.000000 BFGS: 49 13:17:26 -342.230110 0.000000 BFGS: 50 13:17:26 -342.230110 0.000000 BFGS: 51 13:17:26 -342.230110 0.000000 BFGS: 52 13:17:27 -342.230110 0.000000 BFGS: 53 13:17:27 -342.230110 0.000000 BFGS: 54 13:17:27 -342.230110 0.000000 BFGS: 55 13:17:27 -342.230110 0.000000 BFGS: 56 13:17:27 -342.230110 0.000000 BFGS: 57 13:17:28 -342.230110 0.000000 BFGS: 58 13:17:28 -342.230110 0.000000 BFGS: 59 13:17:28 -342.230110 0.000000 BFGS: 60 13:17:28 -342.230110 0.000000 BFGS: 61 13:17:29 -342.230110 0.000000 BFGS: 62 13:17:29 -342.230110 0.000000 BFGS: 63 13:17:29 -342.230110 0.000000 BFGS: 64 13:17:29 -342.230110 0.000000 BFGS: 65 13:17:29 -342.230110 0.000000 BFGS: 66 13:17:29 -342.230110 0.000000 BFGS: 67 13:17:30 -342.230110 0.000000 BFGS: 68 13:17:30 -342.230110 0.000000 BFGS: 69 13:17:30 -342.230110 0.000000 BFGS: 70 13:17:30 -342.230110 0.000000 BFGS: 71 13:17:30 -342.230110 0.000000 BFGS: 72 13:17:30 -342.230110 0.000000 BFGS: 73 13:17:30 -342.230110 0.000000 BFGS: 74 13:17:30 -342.230110 0.000000 BFGS: 75 13:17:30 -342.230110 0.000000 BFGS: 76 13:17:31 -342.230110 0.000000 BFGS: 77 13:17:31 -342.230110 0.000000 BFGS: 78 13:17:31 -342.230110 0.000000 BFGS: 79 13:17:31 -342.230110 0.000000 BFGS: 80 13:17:31 -342.230110 0.000000 BFGS: 81 13:17:33 -342.230110 0.000000 BFGS: 82 13:17:34 -342.230110 0.000000 BFGS: 83 13:17:35 -342.230110 0.000000 BFGS: 84 13:17:36 -342.230110 0.000000 BFGS: 85 13:17:37 -342.230110 0.000000 BFGS: 86 13:17:37 -342.230110 0.000000 BFGS: 87 13:17:37 -342.230110 0.000000 BFGS: 88 13:17:37 -342.230110 0.000000 BFGS: 89 13:17:37 -342.230110 0.000000 BFGS: 90 13:17:37 -342.230110 0.000000 BFGS: 91 13:17:37 -342.230110 0.000000 BFGS: 92 13:17:37 -342.230110 0.000000 BFGS: 93 13:17:37 -342.230110 0.000000 BFGS: 94 13:17:38 -342.230110 0.000000 BFGS: 95 13:17:38 -342.230110 0.000000 BFGS: 96 13:17:38 -342.230110 0.000000 BFGS: 97 13:17:38 -342.230110 0.000000 BFGS: 98 13:17:38 -342.230110 0.000000 BFGS: 99 13:17:38 -342.230110 0.000000 BFGS: 100 13:17:38 -342.230110 0.000000 BFGS: 101 13:17:38 -342.230110 0.000000 BFGS: 102 13:17:38 -342.230110 0.000000 BFGS: 103 13:17:39 -342.230110 0.000000 BFGS: 104 13:17:39 -342.230110 0.000000 BFGS: 105 13:17:39 -342.230110 0.000000 BFGS: 106 13:17:39 -342.230110 0.000000 BFGS: 107 13:17:39 -342.230110 0.000000 BFGS: 108 13:17:39 -342.230110 0.000000 BFGS: 109 13:17:39 -342.230110 0.000000 BFGS: 110 13:17:39 -342.230110 0.000000 BFGS: 111 13:17:39 -342.230110 0.000000 BFGS: 112 13:17:39 -342.230110 0.000000 BFGS: 113 13:17:39 -342.230110 0.000000 BFGS: 114 13:17:40 -342.230110 0.000000 BFGS: 115 13:17:40 -342.230110 0.000000 BFGS: 116 13:17:40 -342.230110 0.000000 BFGS: 117 13:17:40 -342.230110 0.000000 BFGS: 118 13:17:40 -342.230110 0.000000 BFGS: 119 13:17:40 -342.230110 0.000000 BFGS: 120 13:17:40 -342.230110 0.000000 BFGS: 121 13:17:40 -342.230110 0.000000 BFGS: 122 13:17:40 -342.230110 0.000000 BFGS: 123 13:17:40 -342.230110 0.000000 BFGS: 124 13:17:40 -342.230110 0.000000 BFGS: 125 13:17:40 -342.230110 0.000000 BFGS: 126 13:17:40 -342.230110 0.000000 BFGS: 127 13:17:40 -342.230110 0.000000 BFGS: 128 13:17:40 -342.230110 0.000000 BFGS: 129 13:17:41 -342.230110 0.000000 BFGS: 130 13:17:41 -342.230110 0.000000 BFGS: 131 13:17:41 -342.230110 0.000000 BFGS: 132 13:17:41 -342.230110 0.000000 BFGS: 133 13:17:41 -342.230110 0.000000 BFGS: 134 13:17:41 -342.230110 0.000000 BFGS: 135 13:17:41 -342.230110 0.000000 BFGS: 136 13:17:41 -342.230110 0.000000 BFGS: 137 13:17:41 -342.230110 0.000000 BFGS: 138 13:17:41 -342.230110 0.000000 BFGS: 139 13:17:42 -342.230110 0.000000 BFGS: 140 13:17:42 -342.230110 0.000000 BFGS: 141 13:17:42 -342.230110 0.000000 BFGS: 142 13:17:42 -342.230110 0.000000 BFGS: 143 13:17:42 -342.230110 0.000000 BFGS: 144 13:17:42 -342.230110 0.000000 BFGS: 145 13:17:42 -342.230110 0.000000 BFGS: 146 13:17:42 -342.230110 0.000000 BFGS: 147 13:17:42 -342.230110 0.000000 BFGS: 148 13:17:42 -342.230110 0.000000 BFGS: 149 13:17:42 -342.230110 0.000000 BFGS: 150 13:17:42 -342.230110 0.000000 BFGS: 151 13:17:42 -342.230110 0.000000 BFGS: 152 13:17:42 -342.230110 0.000000 BFGS: 153 13:17:42 -342.230110 0.000000 BFGS: 154 13:17:43 -342.230110 0.000000 Minimization converged after 154 steps. Maximum force component: 9.83810419550968e-09 eV/Angstrom Maximum stress component: 3.038472811865441e-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] [1.19875907e-32 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 0.00000000e+00 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148152e-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 0.00000000e+00 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 2.21473238e-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 2.21473238e-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 7.38244128e-32 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 2.95297651e-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 7.38244128e-32 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 1.47648826e-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 1.66104929e-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 1.10736619e-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 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 4.06034270e-31 4.78303841e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0846778118202134, 8.952772311218008e-19, -6.359066603736698e-18], [-1.5423389059101067, 2.6714093475264984, -2.29586323481943e-17], [-1.4057694997147232e-16, -6.669031307802551e-16, 68.00297994010354]]) forces = [[-9.60898329e-27 -4.55854323e-26 4.64826914e-09] [-9.60898329e-27 -4.55854323e-26 4.64826914e-09] [-9.60898329e-27 -4.55854323e-26 4.64826914e-09] [ 1.59590143e-26 7.57102543e-26 -7.72004609e-09] [ 1.59590143e-26 7.57102543e-26 -7.72004609e-09] [ 1.59590143e-26 7.57102543e-26 -7.72004609e-09] [-1.77220304e-27 -8.40759745e-27 8.57305453e-10] [-1.77223683e-27 -8.40756819e-27 8.57305453e-10] [-1.77223683e-27 -8.40756819e-27 8.57305453e-10] [-1.53590360e-26 -7.28639311e-26 7.42981134e-09] [-1.53590360e-26 -7.28639311e-26 7.42981134e-09] [-1.53590360e-26 -7.28639311e-26 7.42981134e-09] [-1.67753921e-27 -7.95831858e-27 8.11496234e-10] [-1.67753921e-27 -7.95831858e-27 8.11496234e-10] [-1.67753921e-27 -7.95831858e-27 8.11496234e-10] [ 1.87065319e-26 8.87445963e-26 -9.04913581e-09] [ 1.87065319e-26 8.87445963e-26 -9.04913581e-09] [ 1.87065319e-26 8.87445963e-26 -9.04913581e-09] [-1.76998692e-26 -8.39689449e-26 8.56217075e-09] [-1.76998692e-26 -8.39689449e-26 8.56217075e-09] [-1.76998692e-26 -8.39689449e-26 8.56217075e-09] [ 1.18251036e-26 5.60988028e-26 -5.72029967e-09] [ 1.18251036e-26 5.60988028e-26 -5.72029967e-09] [ 1.18251036e-26 5.60988028e-26 -5.72029967e-09] [ 2.03738928e-27 9.65332825e-27 -9.84524500e-10] [ 2.03738928e-27 9.65332825e-27 -9.84524500e-10] [ 2.03738928e-27 9.65332825e-27 -9.84524500e-10] [ 4.61678061e-27 2.19022069e-26 -2.23333085e-09] [ 4.61678061e-27 2.19022069e-26 -2.23333085e-09] [ 4.61678061e-27 2.19022069e-26 -2.23333085e-09] [-9.29084659e-27 -4.40761781e-26 4.49437304e-09] [-9.29084659e-27 -4.40761781e-26 4.49437304e-09] [-9.29084659e-27 -4.40761781e-26 4.49437304e-09] [ 1.59544440e-26 7.56885722e-26 -7.71783520e-09] [ 1.59544440e-26 7.56885722e-26 -7.71783520e-09] [ 1.59544440e-26 7.56885722e-26 -7.71783520e-09] [-7.55814105e-27 -3.58682827e-26 3.65723687e-09] [-7.55814105e-27 -3.58682827e-26 3.65723687e-09] [-7.55814105e-27 -3.58682827e-26 3.65723687e-09] [-2.03375011e-26 -9.64819850e-26 9.83810420e-09] [-2.03375011e-26 -9.64819850e-26 9.83810420e-09] [-2.03375011e-26 -9.64819850e-26 9.83810420e-09] [-9.80834450e-28 -4.65312105e-27 4.74470853e-10] [-9.80834450e-28 -4.65312105e-27 4.74470853e-10] [-9.80834450e-28 -4.65312105e-27 4.74470853e-10] [ 1.84244435e-26 8.74063567e-26 -8.91267779e-09] [ 1.84244435e-26 8.74063567e-26 -8.91267779e-09] [ 1.84244435e-26 8.74063567e-26 -8.91267779e-09] [-1.18558667e-26 -5.62447442e-26 5.73518107e-09] [-1.18558667e-26 -5.62447442e-26 5.73518107e-09] [-1.18558667e-26 -5.62447442e-26 5.73518107e-09] [ 8.62201404e-27 4.08997056e-26 -4.17056904e-09] [ 8.62201404e-27 4.08997056e-26 -4.17056904e-09] [ 8.62255479e-27 4.08997056e-26 -4.17056904e-09]] stress = [-3.03847281e-11 -3.03847281e-11 2.25114318e-11 8.57163708e-27 -1.49975322e-26 5.48853114e-27] energy per atom = -6.337594632028318 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0