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_GW_GaoWeber_2002_SiC__SM_606253546840_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 11:29:29 -346.163577 0.272089 BFGS: 1 11:29:29 -346.173396 0.231900 BFGS: 2 11:29:29 -346.178492 0.196034 BFGS: 3 11:29:29 -346.181691 0.187858 BFGS: 4 11:29:29 -346.192552 0.174917 BFGS: 5 11:29:29 -346.203802 0.200781 BFGS: 6 11:29:29 -346.216732 0.155058 BFGS: 7 11:29:29 -346.228485 0.122302 BFGS: 8 11:29:29 -346.237397 0.116787 BFGS: 9 11:29:29 -346.241911 0.085619 BFGS: 10 11:29:29 -346.243914 0.057144 BFGS: 11 11:29:29 -346.244715 0.040425 BFGS: 12 11:29:29 -346.245368 0.046381 BFGS: 13 11:29:29 -346.245877 0.034772 BFGS: 14 11:29:29 -346.246117 0.016536 BFGS: 15 11:29:30 -346.246182 0.010918 BFGS: 16 11:29:30 -346.246209 0.011243 BFGS: 17 11:29:30 -346.246236 0.011132 BFGS: 18 11:29:30 -346.246262 0.010558 BFGS: 19 11:29:30 -346.246285 0.009807 BFGS: 20 11:29:30 -346.246307 0.011183 BFGS: 21 11:29:30 -346.246341 0.013252 BFGS: 22 11:29:30 -346.246385 0.011259 BFGS: 23 11:29:30 -346.246421 0.006973 BFGS: 24 11:29:30 -346.246437 0.006986 BFGS: 25 11:29:30 -346.246442 0.007054 BFGS: 26 11:29:30 -346.246449 0.007033 BFGS: 27 11:29:30 -346.246465 0.006806 BFGS: 28 11:29:30 -346.246498 0.009915 BFGS: 29 11:29:30 -346.246557 0.013000 BFGS: 30 11:29:31 -346.246620 0.011000 BFGS: 31 11:29:31 -346.246651 0.004556 BFGS: 32 11:29:32 -346.246656 0.000773 BFGS: 33 11:29:32 -346.246656 0.000155 BFGS: 34 11:29:32 -346.246656 0.000118 BFGS: 35 11:29:32 -346.246656 0.000065 BFGS: 36 11:29:33 -346.246656 0.000020 BFGS: 37 11:29:33 -346.246656 0.000016 BFGS: 38 11:29:33 -346.246656 0.000014 BFGS: 39 11:29:34 -346.246656 0.000009 BFGS: 40 11:29:34 -346.246656 0.000005 BFGS: 41 11:29:35 -346.246656 0.000002 BFGS: 42 11:29:35 -346.246656 0.000001 BFGS: 43 11:29:35 -346.246656 0.000000 BFGS: 44 11:29:36 -346.246656 0.000000 BFGS: 45 11:29:37 -346.246656 0.000000 BFGS: 46 11:29:37 -346.246656 0.000000 BFGS: 47 11:29:38 -346.246656 0.000000 BFGS: 48 11:29:38 -346.246656 0.000000 BFGS: 49 11:29:39 -346.246656 0.000000 BFGS: 50 11:29:40 -346.246656 0.000000 BFGS: 51 11:29:40 -346.246656 0.000000 BFGS: 52 11:29:41 -346.246656 0.000000 BFGS: 53 11:29:42 -346.246656 0.000000 BFGS: 54 11:29:43 -346.246656 0.000000 BFGS: 55 11:29:44 -346.246656 0.000000 BFGS: 56 11:29:44 -346.246656 0.000000 BFGS: 57 11:29:45 -346.246656 0.000000 BFGS: 58 11:29:46 -346.246656 0.000000 BFGS: 59 11:29:46 -346.246656 0.000000 BFGS: 60 11:29:46 -346.246656 0.000000 BFGS: 61 11:29:46 -346.246656 0.000000 BFGS: 62 11:29:46 -346.246656 0.000000 BFGS: 63 11:29:47 -346.246656 0.000000 BFGS: 64 11:29:47 -346.246656 0.000000 BFGS: 65 11:29:47 -346.246656 0.000000 BFGS: 66 11:29:48 -346.246656 0.000000 BFGS: 67 11:29:49 -346.246656 0.000000 BFGS: 68 11:29:50 -346.246656 0.000000 BFGS: 69 11:29:50 -346.246656 0.000000 BFGS: 70 11:29:51 -346.246656 0.000000 BFGS: 71 11:29:52 -346.246656 0.000000 BFGS: 72 11:29:52 -346.246656 0.000000 BFGS: 73 11:29:53 -346.246656 0.000000 BFGS: 74 11:29:53 -346.246656 0.000000 BFGS: 75 11:29:54 -346.246656 0.000000 BFGS: 76 11:29:56 -346.246656 0.000000 BFGS: 77 11:29:56 -346.246656 0.000000 BFGS: 78 11:29:57 -346.246656 0.000000 BFGS: 79 11:29:57 -346.246656 0.000000 BFGS: 80 11:29:58 -346.246656 0.000000 BFGS: 81 11:29:58 -346.246656 0.000000 BFGS: 82 11:29:59 -346.246656 0.000000 BFGS: 83 11:29:59 -346.246656 0.000000 BFGS: 84 11:30:00 -346.246656 0.000000 BFGS: 85 11:30:00 -346.246656 0.000000 BFGS: 86 11:30:01 -346.246656 0.000000 BFGS: 87 11:30:01 -346.246656 0.000000 BFGS: 88 11:30:02 -346.246656 0.000000 BFGS: 89 11:30:03 -346.246656 0.000000 BFGS: 90 11:30:05 -346.246656 0.000000 BFGS: 91 11:30:06 -346.246656 0.000000 BFGS: 92 11:30:06 -346.246656 0.000000 BFGS: 93 11:30:07 -346.246656 0.000000 BFGS: 94 11:30:07 -346.246656 0.000000 BFGS: 95 11:30:07 -346.246656 0.000000 BFGS: 96 11:30:08 -346.246656 0.000000 BFGS: 97 11:30:08 -346.246656 0.000000 BFGS: 98 11:30:08 -346.246656 0.000000 BFGS: 99 11:30:09 -346.246656 0.000000 BFGS: 100 11:30:09 -346.246656 0.000000 BFGS: 101 11:30:09 -346.246656 0.000000 BFGS: 102 11:30:10 -346.246656 0.000000 BFGS: 103 11:30:10 -346.246656 0.000000 BFGS: 104 11:30:11 -346.246656 0.000000 BFGS: 105 11:30:11 -346.246656 0.000000 BFGS: 106 11:30:12 -346.246656 0.000000 BFGS: 107 11:30:12 -346.246656 0.000000 BFGS: 108 11:30:13 -346.246656 0.000000 BFGS: 109 11:30:13 -346.246656 0.000000 BFGS: 110 11:30:13 -346.246656 0.000000 BFGS: 111 11:30:13 -346.246656 0.000000 BFGS: 112 11:30:13 -346.246656 0.000000 BFGS: 113 11:30:14 -346.246656 0.000000 BFGS: 114 11:30:15 -346.246656 0.000000 BFGS: 115 11:30:15 -346.246656 0.000000 BFGS: 116 11:30:15 -346.246656 0.000000 BFGS: 117 11:30:16 -346.246656 0.000000 BFGS: 118 11:30:16 -346.246656 0.000000 BFGS: 119 11:30:17 -346.246656 0.000000 BFGS: 120 11:30:17 -346.246656 0.000000 BFGS: 121 11:30:18 -346.246656 0.000000 BFGS: 122 11:30:18 -346.246656 0.000000 BFGS: 123 11:30:19 -346.246656 0.000000 BFGS: 124 11:30:19 -346.246656 0.000000 BFGS: 125 11:30:20 -346.246656 0.000000 BFGS: 126 11:30:20 -346.246656 0.000000 BFGS: 127 11:30:21 -346.246656 0.000000 BFGS: 128 11:30:21 -346.246656 0.000000 BFGS: 129 11:30:22 -346.246656 0.000000 BFGS: 130 11:30:23 -346.246656 0.000000 BFGS: 131 11:30:24 -346.246656 0.000000 BFGS: 132 11:30:24 -346.246656 0.000000 BFGS: 133 11:30:25 -346.246656 0.000000 BFGS: 134 11:30:25 -346.246656 0.000000 BFGS: 135 11:30:27 -346.246656 0.000000 BFGS: 136 11:30:27 -346.246656 0.000000 BFGS: 137 11:30:28 -346.246656 0.000000 BFGS: 138 11:30:28 -346.246656 0.000000 BFGS: 139 11:30:29 -346.246656 0.000000 BFGS: 140 11:30:29 -346.246656 0.000000 BFGS: 141 11:30:29 -346.246656 0.000000 BFGS: 142 11:30:29 -346.246656 0.000000 BFGS: 143 11:30:30 -346.246656 0.000000 BFGS: 144 11:30:30 -346.246656 0.000000 BFGS: 145 11:30:30 -346.246656 0.000000 BFGS: 146 11:30:30 -346.246656 0.000000 BFGS: 147 11:30:30 -346.246656 0.000000 BFGS: 148 11:30:30 -346.246656 0.000000 BFGS: 149 11:30:30 -346.246656 0.000000 BFGS: 150 11:30:30 -346.246656 0.000000 BFGS: 151 11:30:31 -346.246656 0.000000 BFGS: 152 11:30:31 -346.246656 0.000000 BFGS: 153 11:30:31 -346.246656 0.000000 Minimization converged after 153 steps. Maximum force component: 1.0046984577627432e-08 eV/Angstrom Maximum stress component: 8.707314825164634e-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 1.84662238e-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 3.24074074e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 1.10797343e-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 7.38648953e-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 8.86378743e-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 7.38648953e-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 4.43189372e-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 1.03410853e-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 5.17054267e-31 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740746e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 8.12513848e-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 1.25570322e-30 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 4.43189372e-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 2.95459581e-31 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [7.82388102e-32 3.32392029e-31 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [1.43731736e-31 2.95459581e-31 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 1.47729791e-31 4.02968547e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0829872178697033, -1.65529234650187e-18, -2.2151745673077072e-17], [-1.5414936089348517, 2.6699452502178724, -7.408003141113917e-17], [-4.900367236655883e-16, -2.173873324474969e-15, 67.96571010981475]]) forces = [[ 4.52249989e-26 2.00624893e-25 -6.27249674e-09] [ 4.52250664e-26 2.00624893e-25 -6.27249674e-09] [ 4.52250664e-26 2.00624893e-25 -6.27249674e-09] [-5.53038489e-26 -2.45335821e-25 7.67037485e-09] [-5.53038489e-26 -2.45335821e-25 7.67037485e-09] [-5.53041191e-26 -2.45335587e-25 7.67037485e-09] [ 1.50724623e-26 6.68664745e-26 -2.09055218e-09] [ 1.50727326e-26 6.68664745e-26 -2.09055218e-09] [ 1.50727326e-26 6.68664745e-26 -2.09055218e-09] [ 7.24393433e-26 3.21351336e-25 -1.00469846e-08] [ 7.24393433e-26 3.21351336e-25 -1.00469846e-08] [ 7.24394446e-26 3.21351219e-25 -1.00469846e-08] [ 9.76145129e-27 4.33003351e-26 -1.35379086e-09] [ 9.76145129e-27 4.32998670e-26 -1.35379086e-09] [ 9.76145129e-27 4.32998670e-26 -1.35379086e-09] [-6.60570685e-26 -2.93040315e-25 9.16183159e-09] [-6.60570685e-26 -2.93040315e-25 9.16183159e-09] [-6.60568996e-26 -2.93040315e-25 9.16183159e-09] [ 6.36298748e-26 2.82267934e-25 -8.82507919e-09] [ 6.36298748e-26 2.82267934e-25 -8.82507919e-09] [ 6.36298748e-26 2.82268403e-25 -8.82507919e-09] [-2.65565834e-26 -1.17808820e-25 3.68326895e-09] [-2.65565834e-26 -1.17808820e-25 3.68326895e-09] [-2.65565834e-26 -1.17808820e-25 3.68326895e-09] [-1.06230953e-26 -4.71255772e-26 1.47337165e-09] [-1.06230953e-26 -4.71255772e-26 1.47337165e-09] [-1.06230953e-26 -4.71255772e-26 1.47337165e-09] [-2.94639232e-26 -1.30706197e-25 4.08650284e-09] [-2.94639232e-26 -1.30706197e-25 4.08650284e-09] [-2.94639232e-26 -1.30706197e-25 4.08650284e-09] [ 4.11195528e-26 1.82413912e-25 -5.70311946e-09] [ 4.11195528e-26 1.82413912e-25 -5.70311946e-09] [ 4.11192826e-26 1.82413912e-25 -5.70311946e-09] [-6.49285292e-26 -2.88032286e-25 9.00527120e-09] [-6.49285292e-26 -2.88032286e-25 9.00527120e-09] [-6.49285292e-26 -2.88032286e-25 9.00527120e-09] [ 1.11114993e-26 4.92864764e-26 -1.54096099e-09] [ 1.11114993e-26 4.92864764e-26 -1.54096099e-09] [ 1.11115668e-26 4.92864764e-26 -1.54096099e-09] [ 7.24194658e-26 3.21263157e-25 -1.00442277e-08] [ 7.24194658e-26 3.21263157e-25 -1.00442277e-08] [ 7.24194658e-26 3.21263157e-25 -1.00442277e-08] [-1.33269342e-26 -5.91235287e-26 1.84845591e-09] [-1.33269342e-26 -5.91235287e-26 1.84845591e-09] [-1.33272719e-26 -5.91228266e-26 1.84845591e-09] [-6.32893953e-26 -2.80763119e-25 8.77798752e-09] [-6.32895304e-26 -2.80763119e-25 8.77798752e-09] [-6.32895304e-26 -2.80763119e-25 8.77798752e-09] [ 3.60828520e-26 1.60069283e-25 -5.00453012e-09] [ 3.60829533e-26 1.60069166e-25 -5.00453012e-09] [ 3.60829533e-26 1.60069166e-25 -5.00453012e-09] [-3.73094816e-26 -1.65511598e-25 5.17467935e-09] [-3.73094689e-26 -1.65511832e-25 5.17467935e-09] [-3.73094689e-26 -1.65511832e-25 5.17467935e-09]] stress = [-4.73087441e-11 -4.73087441e-11 8.70731483e-11 1.18014126e-25 -2.01932667e-25 -8.72090763e-27] energy per atom = -6.41197511843784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0