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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 11:29:37 -346.162597 0.271925 BFGS: 1 11:29:38 -346.172414 0.231728 BFGS: 2 11:29:38 -346.177503 0.195884 BFGS: 3 11:29:38 -346.180696 0.187688 BFGS: 4 11:29:38 -346.191534 0.174699 BFGS: 5 11:29:38 -346.202758 0.200499 BFGS: 6 11:29:38 -346.215671 0.154790 BFGS: 7 11:29:38 -346.227407 0.122168 BFGS: 8 11:29:39 -346.236299 0.116731 BFGS: 9 11:29:39 -346.240810 0.085499 BFGS: 10 11:29:39 -346.242806 0.057075 BFGS: 11 11:29:39 -346.243606 0.040405 BFGS: 12 11:29:39 -346.244259 0.046384 BFGS: 13 11:29:39 -346.244768 0.034733 BFGS: 14 11:29:39 -346.245008 0.016510 BFGS: 15 11:29:39 -346.245073 0.010921 BFGS: 16 11:29:40 -346.245099 0.011245 BFGS: 17 11:29:40 -346.245126 0.011132 BFGS: 18 11:29:40 -346.245153 0.010556 BFGS: 19 11:29:41 -346.245175 0.009805 BFGS: 20 11:29:41 -346.245198 0.011191 BFGS: 21 11:29:42 -346.245231 0.013253 BFGS: 22 11:29:42 -346.245275 0.011248 BFGS: 23 11:29:43 -346.245312 0.006973 BFGS: 24 11:29:43 -346.245327 0.006986 BFGS: 25 11:29:44 -346.245332 0.007053 BFGS: 26 11:29:44 -346.245339 0.007032 BFGS: 27 11:29:45 -346.245355 0.006815 BFGS: 28 11:29:45 -346.245389 0.009925 BFGS: 29 11:29:45 -346.245448 0.013006 BFGS: 30 11:29:46 -346.245511 0.010990 BFGS: 31 11:29:46 -346.245541 0.004543 BFGS: 32 11:29:46 -346.245546 0.000770 BFGS: 33 11:29:47 -346.245547 0.000155 BFGS: 34 11:29:47 -346.245547 0.000118 BFGS: 35 11:29:48 -346.245547 0.000065 BFGS: 36 11:29:48 -346.245547 0.000020 BFGS: 37 11:29:48 -346.245547 0.000016 BFGS: 38 11:29:49 -346.245547 0.000014 BFGS: 39 11:29:49 -346.245547 0.000009 BFGS: 40 11:29:50 -346.245547 0.000005 BFGS: 41 11:29:50 -346.245547 0.000002 BFGS: 42 11:29:51 -346.245547 0.000001 BFGS: 43 11:29:51 -346.245547 0.000000 BFGS: 44 11:29:51 -346.245547 0.000000 BFGS: 45 11:29:51 -346.245547 0.000000 BFGS: 46 11:29:51 -346.245547 0.000000 BFGS: 47 11:29:52 -346.245547 0.000000 BFGS: 48 11:29:52 -346.245547 0.000000 BFGS: 49 11:29:53 -346.245547 0.000000 BFGS: 50 11:29:53 -346.245547 0.000000 BFGS: 51 11:29:54 -346.245547 0.000000 BFGS: 52 11:29:55 -346.245547 0.000000 BFGS: 53 11:29:56 -346.245547 0.000000 BFGS: 54 11:29:56 -346.245547 0.000000 BFGS: 55 11:29:57 -346.245547 0.000000 BFGS: 56 11:29:57 -346.245547 0.000000 BFGS: 57 11:29:58 -346.245547 0.000000 BFGS: 58 11:29:58 -346.245547 0.000000 BFGS: 59 11:29:58 -346.245547 0.000000 BFGS: 60 11:29:58 -346.245547 0.000000 BFGS: 61 11:29:58 -346.245547 0.000000 BFGS: 62 11:29:59 -346.245547 0.000000 BFGS: 63 11:29:59 -346.245547 0.000000 BFGS: 64 11:29:59 -346.245547 0.000000 BFGS: 65 11:30:00 -346.245547 0.000000 BFGS: 66 11:30:00 -346.245547 0.000000 BFGS: 67 11:30:00 -346.245547 0.000000 BFGS: 68 11:30:00 -346.245547 0.000000 BFGS: 69 11:30:00 -346.245547 0.000000 BFGS: 70 11:30:00 -346.245547 0.000000 BFGS: 71 11:30:01 -346.245547 0.000000 BFGS: 72 11:30:01 -346.245547 0.000000 BFGS: 73 11:30:01 -346.245547 0.000000 BFGS: 74 11:30:01 -346.245547 0.000000 BFGS: 75 11:30:02 -346.245547 0.000000 BFGS: 76 11:30:02 -346.245547 0.000000 BFGS: 77 11:30:02 -346.245547 0.000000 BFGS: 78 11:30:02 -346.245547 0.000000 BFGS: 79 11:30:03 -346.245547 0.000000 BFGS: 80 11:30:03 -346.245547 0.000000 BFGS: 81 11:30:03 -346.245547 0.000000 BFGS: 82 11:30:03 -346.245547 0.000000 BFGS: 83 11:30:03 -346.245547 0.000000 BFGS: 84 11:30:04 -346.245547 0.000000 BFGS: 85 11:30:04 -346.245547 0.000000 BFGS: 86 11:30:04 -346.245547 0.000000 BFGS: 87 11:30:05 -346.245547 0.000000 BFGS: 88 11:30:05 -346.245547 0.000000 BFGS: 89 11:30:05 -346.245547 0.000000 BFGS: 90 11:30:06 -346.245547 0.000000 BFGS: 91 11:30:06 -346.245547 0.000000 BFGS: 92 11:30:07 -346.245547 0.000000 BFGS: 93 11:30:07 -346.245547 0.000000 BFGS: 94 11:30:08 -346.245547 0.000000 BFGS: 95 11:30:08 -346.245547 0.000000 BFGS: 96 11:30:08 -346.245547 0.000000 BFGS: 97 11:30:10 -346.245547 0.000000 BFGS: 98 11:30:10 -346.245547 0.000000 BFGS: 99 11:30:10 -346.245547 0.000000 BFGS: 100 11:30:10 -346.245547 0.000000 BFGS: 101 11:30:11 -346.245547 0.000000 BFGS: 102 11:30:11 -346.245547 0.000000 BFGS: 103 11:30:12 -346.245547 0.000000 BFGS: 104 11:30:12 -346.245547 0.000000 BFGS: 105 11:30:13 -346.245547 0.000000 BFGS: 106 11:30:13 -346.245547 0.000000 BFGS: 107 11:30:13 -346.245547 0.000000 BFGS: 108 11:30:14 -346.245547 0.000000 BFGS: 109 11:30:15 -346.245547 0.000000 BFGS: 110 11:30:15 -346.245547 0.000000 BFGS: 111 11:30:15 -346.245547 0.000000 BFGS: 112 11:30:15 -346.245547 0.000000 BFGS: 113 11:30:16 -346.245547 0.000000 BFGS: 114 11:30:16 -346.245547 0.000000 BFGS: 115 11:30:17 -346.245547 0.000000 BFGS: 116 11:30:17 -346.245547 0.000000 BFGS: 117 11:30:18 -346.245547 0.000000 BFGS: 118 11:30:18 -346.245547 0.000000 BFGS: 119 11:30:18 -346.245547 0.000000 BFGS: 120 11:30:19 -346.245547 0.000000 BFGS: 121 11:30:19 -346.245547 0.000000 BFGS: 122 11:30:20 -346.245547 0.000000 BFGS: 123 11:30:20 -346.245547 0.000000 BFGS: 124 11:30:20 -346.245547 0.000000 BFGS: 125 11:30:20 -346.245547 0.000000 BFGS: 126 11:30:20 -346.245547 0.000000 BFGS: 127 11:30:20 -346.245547 0.000000 BFGS: 128 11:30:21 -346.245547 0.000000 BFGS: 129 11:30:21 -346.245547 0.000000 BFGS: 130 11:30:21 -346.245547 0.000000 BFGS: 131 11:30:21 -346.245547 0.000000 BFGS: 132 11:30:21 -346.245547 0.000000 BFGS: 133 11:30:21 -346.245547 0.000000 BFGS: 134 11:30:22 -346.245547 0.000000 BFGS: 135 11:30:22 -346.245547 0.000000 BFGS: 136 11:30:23 -346.245547 0.000000 BFGS: 137 11:30:23 -346.245547 0.000000 BFGS: 138 11:30:23 -346.245547 0.000000 BFGS: 139 11:30:23 -346.245547 0.000000 BFGS: 140 11:30:24 -346.245547 0.000000 BFGS: 141 11:30:24 -346.245547 0.000000 BFGS: 142 11:30:25 -346.245547 0.000000 BFGS: 143 11:30:25 -346.245547 0.000000 BFGS: 144 11:30:25 -346.245547 0.000000 BFGS: 145 11:30:26 -346.245547 0.000000 BFGS: 146 11:30:27 -346.245547 0.000000 BFGS: 147 11:30:28 -346.245547 0.000000 BFGS: 148 11:30:28 -346.245547 0.000000 BFGS: 149 11:30:28 -346.245547 0.000000 BFGS: 150 11:30:29 -346.245547 0.000000 BFGS: 151 11:30:29 -346.245547 0.000000 BFGS: 152 11:30:29 -346.245547 0.000000 BFGS: 153 11:30:29 -346.245547 0.000000 Minimization converged after 153 steps. Maximum force component: 1.0013548508898873e-08 eV/Angstrom Maximum stress component: 8.704930790372976e-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] [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 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 2.95458324e-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 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 0.00000000e+00 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 2.21593743e-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 4.03153289e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.083000337633523, 1.4714153506650622e-18, -1.9770025704880632e-17], [-1.5415001688167616, 2.6699566122666343, -7.56452234926922e-17], [-4.3735795645374876e-16, -2.1834417403704837e-15, 67.9659993403559]]) forces = [[ 4.01792147e-26 2.00579465e-25 -6.24365063e-09] [ 4.01792147e-26 2.00579465e-25 -6.24365063e-09] [ 4.01786742e-26 2.00579465e-25 -6.24365063e-09] [-4.91607479e-26 -2.45427406e-25 7.63964462e-09] [-4.91611532e-26 -2.45426938e-25 7.63964462e-09] [-4.91607479e-26 -2.45427406e-25 7.63964462e-09] [ 1.33648747e-26 6.67157312e-26 -2.07675107e-09] [ 1.33648747e-26 6.67157312e-26 -2.07675107e-09] [ 1.33648747e-26 6.67157312e-26 -2.07675107e-09] [ 6.44277465e-26 3.21641894e-25 -1.00120722e-08] [ 6.44282869e-26 3.21641894e-25 -1.00120722e-08] [ 6.44277465e-26 3.21641894e-25 -1.00120722e-08] [ 8.67998359e-27 4.33271390e-26 -1.34871285e-09] [ 8.67998359e-27 4.33271390e-26 -1.34871285e-09] [ 8.68052405e-27 4.33271390e-26 -1.34871285e-09] [-5.86974030e-26 -2.93031345e-25 9.12148534e-09] [-5.86979435e-26 -2.93031345e-25 9.12148534e-09] [-5.86974030e-26 -2.93031345e-25 9.12148534e-09] [ 5.66072028e-26 2.82611708e-25 -8.79708543e-09] [ 5.66077433e-26 2.82611708e-25 -8.79708543e-09] [ 5.66072028e-26 2.82611708e-25 -8.79708543e-09] [-2.35515450e-26 -1.17577434e-25 3.65994094e-09] [-2.35515450e-26 -1.17577434e-25 3.65994094e-09] [-2.35515450e-26 -1.17577434e-25 3.65994094e-09] [-9.40109680e-27 -4.69425477e-26 1.46119472e-09] [-9.40109680e-27 -4.69425477e-26 1.46119472e-09] [-9.40163726e-27 -4.69425477e-26 1.46119472e-09] [-2.62070350e-26 -1.30819193e-25 4.07218762e-09] [-2.62070350e-26 -1.30819193e-25 4.07218762e-09] [-2.62070350e-26 -1.30819193e-25 4.07218762e-09] [ 3.65475073e-26 1.82464092e-25 -5.67969849e-09] [ 3.65477776e-26 1.82464092e-25 -5.67969849e-09] [ 3.65475073e-26 1.82464092e-25 -5.67969849e-09] [-5.76987724e-26 -2.88048535e-25 8.96638082e-09] [-5.76987724e-26 -2.88048535e-25 8.96638082e-09] [-5.76993128e-26 -2.88048535e-25 8.96638082e-09] [ 9.84729005e-27 4.91647020e-26 -1.53036576e-09] [ 9.84674959e-27 4.91647020e-26 -1.53036576e-09] [ 9.84729005e-27 4.91647020e-26 -1.53036576e-09] [ 6.44367059e-26 3.21690257e-25 -1.00135485e-08] [ 6.44367059e-26 3.21690257e-25 -1.00135485e-08] [ 6.44367059e-26 3.21690257e-25 -1.00135485e-08] [-1.19368849e-26 -5.95930460e-26 1.85500755e-09] [-1.19368849e-26 -5.95930460e-26 1.85500755e-09] [-1.19368849e-26 -5.95930460e-26 1.85500755e-09] [-5.62450001e-26 -2.80800769e-25 8.74071467e-09] [-5.62450001e-26 -2.80800769e-25 8.74071467e-09] [-5.62450001e-26 -2.80800769e-25 8.74071467e-09] [ 3.19789622e-26 1.59673464e-25 -4.97024451e-09] [ 3.19789622e-26 1.59673464e-25 -4.97024451e-09] [ 3.19789622e-26 1.59674400e-25 -4.97024451e-09] [-3.31758944e-26 -1.65625505e-25 5.15557745e-09] [-3.31758944e-26 -1.65625505e-25 5.15557745e-09] [-3.31758944e-26 -1.65625505e-25 5.15557745e-09]] stress = [-4.72784535e-11 -4.72784535e-11 8.70493079e-11 1.05336489e-25 -1.79994953e-25 -9.69310525e-28] energy per atom = -6.411954566869785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0