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 13:16:57 -346.163577 0.272089 BFGS: 1 13:16:57 -346.173396 0.231900 BFGS: 2 13:16:57 -346.178492 0.196034 BFGS: 3 13:16:57 -346.181691 0.187858 BFGS: 4 13:16:57 -346.192552 0.174917 BFGS: 5 13:16:58 -346.203802 0.200781 BFGS: 6 13:16:58 -346.216732 0.155058 BFGS: 7 13:16:58 -346.228485 0.122302 BFGS: 8 13:16:58 -346.237397 0.116787 BFGS: 9 13:16:58 -346.241911 0.085619 BFGS: 10 13:16:58 -346.243914 0.057144 BFGS: 11 13:16:59 -346.244715 0.040425 BFGS: 12 13:16:59 -346.245368 0.046381 BFGS: 13 13:17:00 -346.245877 0.034772 BFGS: 14 13:17:02 -346.246117 0.016536 BFGS: 15 13:17:03 -346.246182 0.010918 BFGS: 16 13:17:04 -346.246209 0.011243 BFGS: 17 13:17:05 -346.246236 0.011132 BFGS: 18 13:17:06 -346.246262 0.010558 BFGS: 19 13:17:07 -346.246285 0.009807 BFGS: 20 13:17:08 -346.246307 0.011183 BFGS: 21 13:17:10 -346.246341 0.013252 BFGS: 22 13:17:11 -346.246385 0.011259 BFGS: 23 13:17:12 -346.246421 0.006973 BFGS: 24 13:17:13 -346.246437 0.006986 BFGS: 25 13:17:14 -346.246442 0.007054 BFGS: 26 13:17:15 -346.246449 0.007033 BFGS: 27 13:17:16 -346.246465 0.006806 BFGS: 28 13:17:16 -346.246498 0.009915 BFGS: 29 13:17:17 -346.246557 0.013000 BFGS: 30 13:17:17 -346.246620 0.011000 BFGS: 31 13:17:18 -346.246651 0.004556 BFGS: 32 13:17:18 -346.246656 0.000773 BFGS: 33 13:17:19 -346.246656 0.000155 BFGS: 34 13:17:19 -346.246656 0.000118 BFGS: 35 13:17:19 -346.246656 0.000065 BFGS: 36 13:17:20 -346.246656 0.000020 BFGS: 37 13:17:21 -346.246656 0.000016 BFGS: 38 13:17:22 -346.246656 0.000014 BFGS: 39 13:17:23 -346.246656 0.000009 BFGS: 40 13:17:24 -346.246656 0.000005 BFGS: 41 13:17:25 -346.246656 0.000002 BFGS: 42 13:17:26 -346.246656 0.000001 BFGS: 43 13:17:27 -346.246656 0.000000 BFGS: 44 13:17:28 -346.246656 0.000000 BFGS: 45 13:17:29 -346.246656 0.000000 BFGS: 46 13:17:30 -346.246656 0.000000 BFGS: 47 13:17:31 -346.246656 0.000000 BFGS: 48 13:17:32 -346.246656 0.000000 BFGS: 49 13:17:33 -346.246656 0.000000 BFGS: 50 13:17:34 -346.246656 0.000000 BFGS: 51 13:17:35 -346.246656 0.000000 BFGS: 52 13:17:35 -346.246656 0.000000 BFGS: 53 13:17:36 -346.246656 0.000000 BFGS: 54 13:17:37 -346.246656 0.000000 BFGS: 55 13:17:38 -346.246656 0.000000 BFGS: 56 13:17:39 -346.246656 0.000000 BFGS: 57 13:17:40 -346.246656 0.000000 BFGS: 58 13:17:41 -346.246656 0.000000 BFGS: 59 13:17:41 -346.246656 0.000000 BFGS: 60 13:17:42 -346.246656 0.000000 BFGS: 61 13:17:42 -346.246656 0.000000 BFGS: 62 13:17:42 -346.246656 0.000000 BFGS: 63 13:17:43 -346.246656 0.000000 BFGS: 64 13:17:43 -346.246656 0.000000 BFGS: 65 13:17:43 -346.246656 0.000000 BFGS: 66 13:17:43 -346.246656 0.000000 BFGS: 67 13:17:43 -346.246656 0.000000 BFGS: 68 13:17:43 -346.246656 0.000000 BFGS: 69 13:17:43 -346.246656 0.000000 BFGS: 70 13:17:44 -346.246656 0.000000 BFGS: 71 13:17:44 -346.246656 0.000000 BFGS: 72 13:17:45 -346.246656 0.000000 BFGS: 73 13:17:45 -346.246656 0.000000 BFGS: 74 13:17:45 -346.246656 0.000000 BFGS: 75 13:17:45 -346.246656 0.000000 BFGS: 76 13:17:46 -346.246656 0.000000 BFGS: 77 13:17:47 -346.246656 0.000000 BFGS: 78 13:17:47 -346.246656 0.000000 BFGS: 79 13:17:47 -346.246656 0.000000 BFGS: 80 13:17:48 -346.246656 0.000000 BFGS: 81 13:17:49 -346.246656 0.000000 BFGS: 82 13:17:50 -346.246656 0.000000 BFGS: 83 13:17:50 -346.246656 0.000000 BFGS: 84 13:17:51 -346.246656 0.000000 BFGS: 85 13:17:51 -346.246656 0.000000 BFGS: 86 13:17:51 -346.246656 0.000000 BFGS: 87 13:17:51 -346.246656 0.000000 BFGS: 88 13:17:52 -346.246656 0.000000 BFGS: 89 13:17:52 -346.246656 0.000000 BFGS: 90 13:17:53 -346.246656 0.000000 BFGS: 91 13:17:54 -346.246656 0.000000 BFGS: 92 13:17:55 -346.246656 0.000000 BFGS: 93 13:17:56 -346.246656 0.000000 BFGS: 94 13:17:56 -346.246656 0.000000 BFGS: 95 13:17:57 -346.246656 0.000000 BFGS: 96 13:17:57 -346.246656 0.000000 BFGS: 97 13:17:58 -346.246656 0.000000 BFGS: 98 13:17:58 -346.246656 0.000000 BFGS: 99 13:17:59 -346.246656 0.000000 BFGS: 100 13:18:00 -346.246656 0.000000 BFGS: 101 13:18:00 -346.246656 0.000000 BFGS: 102 13:18:01 -346.246656 0.000000 BFGS: 103 13:18:01 -346.246656 0.000000 BFGS: 104 13:18:01 -346.246656 0.000000 BFGS: 105 13:18:01 -346.246656 0.000000 BFGS: 106 13:18:01 -346.246656 0.000000 BFGS: 107 13:18:01 -346.246656 0.000000 BFGS: 108 13:18:01 -346.246656 0.000000 BFGS: 109 13:18:01 -346.246656 0.000000 BFGS: 110 13:18:01 -346.246656 0.000000 BFGS: 111 13:18:02 -346.246656 0.000000 BFGS: 112 13:18:02 -346.246656 0.000000 BFGS: 113 13:18:02 -346.246656 0.000000 BFGS: 114 13:18:02 -346.246656 0.000000 BFGS: 115 13:18:02 -346.246656 0.000000 BFGS: 116 13:18:02 -346.246656 0.000000 BFGS: 117 13:18:02 -346.246656 0.000000 BFGS: 118 13:18:02 -346.246656 0.000000 BFGS: 119 13:18:02 -346.246656 0.000000 BFGS: 120 13:18:02 -346.246656 0.000000 BFGS: 121 13:18:02 -346.246656 0.000000 BFGS: 122 13:18:02 -346.246656 0.000000 BFGS: 123 13:18:02 -346.246656 0.000000 BFGS: 124 13:18:03 -346.246656 0.000000 BFGS: 125 13:18:03 -346.246656 0.000000 BFGS: 126 13:18:03 -346.246656 0.000000 BFGS: 127 13:18:03 -346.246656 0.000000 BFGS: 128 13:18:04 -346.246656 0.000000 BFGS: 129 13:18:04 -346.246656 0.000000 BFGS: 130 13:18:05 -346.246656 0.000000 BFGS: 131 13:18:05 -346.246656 0.000000 BFGS: 132 13:18:05 -346.246656 0.000000 BFGS: 133 13:18:06 -346.246656 0.000000 BFGS: 134 13:18:06 -346.246656 0.000000 BFGS: 135 13:18:06 -346.246656 0.000000 BFGS: 136 13:18:06 -346.246656 0.000000 BFGS: 137 13:18:07 -346.246656 0.000000 BFGS: 138 13:18:07 -346.246656 0.000000 BFGS: 139 13:18:09 -346.246656 0.000000 BFGS: 140 13:18:09 -346.246656 0.000000 BFGS: 141 13:18:09 -346.246656 0.000000 BFGS: 142 13:18:09 -346.246656 0.000000 BFGS: 143 13:18:10 -346.246656 0.000000 BFGS: 144 13:18:10 -346.246656 0.000000 BFGS: 145 13:18:10 -346.246656 0.000000 BFGS: 146 13:18:10 -346.246656 0.000000 BFGS: 147 13:18:10 -346.246656 0.000000 BFGS: 148 13:18:11 -346.246656 0.000000 BFGS: 149 13:18:11 -346.246656 0.000000 BFGS: 150 13:18:11 -346.246656 0.000000 BFGS: 151 13:18:11 -346.246656 0.000000 BFGS: 152 13:18:11 -346.246656 0.000000 BFGS: 153 13:18:11 -346.246656 0.000000 Minimization converged after 153 steps. Maximum force component: 1.0046915151680958e-08 eV/Angstrom Maximum stress component: 8.708399064488903e-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] [2.28401387e-32 2.21594686e-31 3.24074074e-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 6.48148153e-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 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 0.00000000e+00 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 0.00000000e+00 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 4.43189372e-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 7.40740746e-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 2.21594686e-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 0.00000000e+00 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 0.00000000e+00 4.02970768e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0829872178697024, -1.7982316071210704e-18, -2.2151745673097638e-17], [-1.5414936089348512, 2.669945250217872, -7.408003141112058e-17], [-4.900367236660394e-16, -2.173873324474748e-15, 67.96571010981488]]) forces = [[ 4.52250778e-26 2.00631391e-25 -6.27266698e-09] [ 4.52252129e-26 2.00631274e-25 -6.27266698e-09] [ 4.52257534e-26 2.00631274e-25 -6.27266698e-09] [-5.53039458e-26 -2.45330519e-25 7.67023837e-09] [-5.53039458e-26 -2.45330519e-25 7.67023837e-09] [-5.53040133e-26 -2.45330519e-25 7.67023837e-09] [ 1.50717159e-26 6.68660287e-26 -2.09052361e-09] [ 1.50717159e-26 6.68660287e-26 -2.09052361e-09] [ 1.50717159e-26 6.68660287e-26 -2.09052361e-09] [ 7.24388427e-26 3.21349116e-25 -1.00469152e-08] [ 7.24388427e-26 3.21349116e-25 -1.00469152e-08] [ 7.24388427e-26 3.21349116e-25 -1.00469152e-08] [ 9.76066669e-27 4.33054512e-26 -1.35390691e-09] [ 9.76066669e-27 4.33054512e-26 -1.35390691e-09] [ 9.76066669e-27 4.33054512e-26 -1.35390691e-09] [-6.60575695e-26 -2.93039204e-25 9.16182611e-09] [-6.60578397e-26 -2.93039204e-25 9.16182611e-09] [-6.60575695e-26 -2.93039204e-25 9.16182611e-09] [ 6.36300174e-26 2.82271901e-25 -8.82517392e-09] [ 6.36300174e-26 2.82271901e-25 -8.82517392e-09] [ 6.36300174e-26 2.82271901e-25 -8.82517392e-09] [-2.65563610e-26 -1.17811167e-25 3.68331306e-09] [-2.65563610e-26 -1.17810699e-25 3.68331306e-09] [-2.65563610e-26 -1.17811167e-25 3.68331306e-09] [-1.06238016e-26 -4.71229792e-26 1.47331969e-09] [-1.06238016e-26 -4.71229792e-26 1.47331969e-09] [-1.06238016e-26 -4.71229792e-26 1.47331969e-09] [-2.94639915e-26 -1.30706500e-25 4.08651231e-09] [-2.94639915e-26 -1.30706500e-25 4.08651231e-09] [-2.94639915e-26 -1.30706500e-25 4.08651231e-09] [ 4.11203874e-26 1.82410216e-25 -5.70304781e-09] [ 4.11203874e-26 1.82410216e-25 -5.70304781e-09] [ 4.11203874e-26 1.82410216e-25 -5.70304781e-09] [-6.49287789e-26 -2.88033394e-25 9.00530583e-09] [-6.49287789e-26 -2.88033394e-25 9.00530583e-09] [-6.49287789e-26 -2.88033394e-25 9.00530583e-09] [ 1.11119612e-26 4.92837302e-26 -1.54087513e-09] [ 1.11119612e-26 4.92837302e-26 -1.54087513e-09] [ 1.11123665e-26 4.92829111e-26 -1.54087513e-09] [ 7.24181689e-26 3.21265532e-25 -1.00442727e-08] [ 7.24181689e-26 3.21265532e-25 -1.00442727e-08] [ 7.24187094e-26 3.21265532e-25 -1.00442727e-08] [-1.33246169e-26 -5.91209097e-26 1.84835939e-09] [-1.33240765e-26 -5.91213777e-26 1.84835939e-09] [-1.33246169e-26 -5.91209097e-26 1.84835939e-09] [-6.32890615e-26 -2.80763436e-25 8.77799744e-09] [-6.32890615e-26 -2.80763436e-25 8.77799744e-09] [-6.32893317e-26 -2.80763436e-25 8.77799744e-09] [ 3.60811848e-26 1.60064903e-25 -5.00437854e-09] [ 3.60813199e-26 1.60064786e-25 -5.00437854e-09] [ 3.60818604e-26 1.60064318e-25 -5.00437854e-09] [-3.73115402e-26 -1.65517388e-25 5.17488230e-09] [-3.73114727e-26 -1.65517388e-25 5.17488230e-09] [-3.73117429e-26 -1.65517388e-25 5.17488230e-09]] stress = [-4.73085155e-11 -4.73085155e-11 8.70839906e-11 1.18029016e-25 -2.01957767e-25 1.68180058e-27] energy per atom = -6.411975118437835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0