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 16:02:13 -346.162597 0.2719 BFGS: 1 16:02:13 -346.172414 0.2317 BFGS: 2 16:02:13 -346.177503 0.1959 BFGS: 3 16:02:14 -346.180696 0.1877 BFGS: 4 16:02:14 -346.191534 0.1747 BFGS: 5 16:02:14 -346.202758 0.2005 BFGS: 6 16:02:14 -346.215671 0.1548 BFGS: 7 16:02:14 -346.227407 0.1222 BFGS: 8 16:02:14 -346.236299 0.1167 BFGS: 9 16:02:14 -346.240810 0.0855 BFGS: 10 16:02:14 -346.242806 0.0571 BFGS: 11 16:02:14 -346.243606 0.0404 BFGS: 12 16:02:14 -346.244259 0.0464 BFGS: 13 16:02:14 -346.244768 0.0347 BFGS: 14 16:02:14 -346.245008 0.0165 BFGS: 15 16:02:14 -346.245073 0.0109 BFGS: 16 16:02:15 -346.245099 0.0112 BFGS: 17 16:02:15 -346.245126 0.0111 BFGS: 18 16:02:15 -346.245153 0.0106 BFGS: 19 16:02:15 -346.245175 0.0098 BFGS: 20 16:02:15 -346.245198 0.0112 BFGS: 21 16:02:15 -346.245231 0.0133 BFGS: 22 16:02:15 -346.245275 0.0112 BFGS: 23 16:02:15 -346.245312 0.0070 BFGS: 24 16:02:15 -346.245327 0.0070 BFGS: 25 16:02:15 -346.245332 0.0071 BFGS: 26 16:02:15 -346.245339 0.0070 BFGS: 27 16:02:15 -346.245355 0.0068 BFGS: 28 16:02:16 -346.245389 0.0099 BFGS: 29 16:02:16 -346.245448 0.0130 BFGS: 30 16:02:16 -346.245511 0.0110 BFGS: 31 16:02:16 -346.245541 0.0045 BFGS: 32 16:02:16 -346.245546 0.0008 BFGS: 33 16:02:16 -346.245547 0.0002 BFGS: 34 16:02:16 -346.245547 0.0001 BFGS: 35 16:02:16 -346.245547 0.0001 BFGS: 36 16:02:16 -346.245547 0.0000 BFGS: 37 16:02:16 -346.245547 0.0000 BFGS: 38 16:02:16 -346.245547 0.0000 BFGS: 39 16:02:16 -346.245547 0.0000 BFGS: 40 16:02:16 -346.245547 0.0000 BFGS: 41 16:02:17 -346.245547 0.0000 BFGS: 42 16:02:17 -346.245547 0.0000 BFGS: 43 16:02:17 -346.245547 0.0000 BFGS: 44 16:02:17 -346.245547 0.0000 BFGS: 45 16:02:17 -346.245547 0.0000 BFGS: 46 16:02:17 -346.245547 0.0000 BFGS: 47 16:02:17 -346.245547 0.0000 BFGS: 48 16:02:17 -346.245547 0.0000 BFGS: 49 16:02:17 -346.245547 0.0000 BFGS: 50 16:02:17 -346.245547 0.0000 BFGS: 51 16:02:18 -346.245547 0.0000 BFGS: 52 16:02:18 -346.245547 0.0000 BFGS: 53 16:02:18 -346.245547 0.0000 BFGS: 54 16:02:18 -346.245547 0.0000 BFGS: 55 16:02:18 -346.245547 0.0000 BFGS: 56 16:02:18 -346.245547 0.0000 BFGS: 57 16:02:18 -346.245547 0.0000 BFGS: 58 16:02:18 -346.245547 0.0000 BFGS: 59 16:02:18 -346.245547 0.0000 BFGS: 60 16:02:18 -346.245547 0.0000 BFGS: 61 16:02:18 -346.245547 0.0000 BFGS: 62 16:02:18 -346.245547 0.0000 BFGS: 63 16:02:18 -346.245547 0.0000 BFGS: 64 16:02:19 -346.245547 0.0000 BFGS: 65 16:02:19 -346.245547 0.0000 BFGS: 66 16:02:19 -346.245547 0.0000 BFGS: 67 16:02:19 -346.245547 0.0000 BFGS: 68 16:02:19 -346.245547 0.0000 BFGS: 69 16:02:19 -346.245547 0.0000 BFGS: 70 16:02:19 -346.245547 0.0000 BFGS: 71 16:02:19 -346.245547 0.0000 BFGS: 72 16:02:19 -346.245547 0.0000 BFGS: 73 16:02:19 -346.245547 0.0000 BFGS: 74 16:02:19 -346.245547 0.0000 BFGS: 75 16:02:19 -346.245547 0.0000 BFGS: 76 16:02:20 -346.245547 0.0000 BFGS: 77 16:02:20 -346.245547 0.0000 BFGS: 78 16:02:20 -346.245547 0.0000 BFGS: 79 16:02:20 -346.245547 0.0000 BFGS: 80 16:02:20 -346.245547 0.0000 BFGS: 81 16:02:20 -346.245547 0.0000 BFGS: 82 16:02:20 -346.245547 0.0000 BFGS: 83 16:02:21 -346.245547 0.0000 BFGS: 84 16:02:21 -346.245547 0.0000 BFGS: 85 16:02:21 -346.245547 0.0000 BFGS: 86 16:02:21 -346.245547 0.0000 BFGS: 87 16:02:21 -346.245547 0.0000 BFGS: 88 16:02:21 -346.245547 0.0000 BFGS: 89 16:02:21 -346.245547 0.0000 BFGS: 90 16:02:22 -346.245547 0.0000 BFGS: 91 16:02:22 -346.245547 0.0000 BFGS: 92 16:02:22 -346.245547 0.0000 BFGS: 93 16:02:22 -346.245547 0.0000 BFGS: 94 16:02:22 -346.245547 0.0000 BFGS: 95 16:02:22 -346.245547 0.0000 BFGS: 96 16:02:22 -346.245547 0.0000 BFGS: 97 16:02:22 -346.245547 0.0000 BFGS: 98 16:02:22 -346.245547 0.0000 BFGS: 99 16:02:22 -346.245547 0.0000 BFGS: 100 16:02:22 -346.245547 0.0000 BFGS: 101 16:02:23 -346.245547 0.0000 BFGS: 102 16:02:23 -346.245547 0.0000 BFGS: 103 16:02:23 -346.245547 0.0000 BFGS: 104 16:02:23 -346.245547 0.0000 BFGS: 105 16:02:23 -346.245547 0.0000 BFGS: 106 16:02:23 -346.245547 0.0000 BFGS: 107 16:02:23 -346.245547 0.0000 BFGS: 108 16:02:23 -346.245547 0.0000 BFGS: 109 16:02:23 -346.245547 0.0000 BFGS: 110 16:02:23 -346.245547 0.0000 BFGS: 111 16:02:23 -346.245547 0.0000 BFGS: 112 16:02:24 -346.245547 0.0000 BFGS: 113 16:02:24 -346.245547 0.0000 BFGS: 114 16:02:24 -346.245547 0.0000 BFGS: 115 16:02:24 -346.245547 0.0000 BFGS: 116 16:02:24 -346.245547 0.0000 BFGS: 117 16:02:24 -346.245547 0.0000 BFGS: 118 16:02:24 -346.245547 0.0000 BFGS: 119 16:02:24 -346.245547 0.0000 BFGS: 120 16:02:24 -346.245547 0.0000 BFGS: 121 16:02:24 -346.245547 0.0000 BFGS: 122 16:02:25 -346.245547 0.0000 BFGS: 123 16:02:25 -346.245547 0.0000 BFGS: 124 16:02:25 -346.245547 0.0000 BFGS: 125 16:02:25 -346.245547 0.0000 BFGS: 126 16:02:25 -346.245547 0.0000 BFGS: 127 16:02:25 -346.245547 0.0000 BFGS: 128 16:02:25 -346.245547 0.0000 BFGS: 129 16:02:25 -346.245547 0.0000 BFGS: 130 16:02:25 -346.245547 0.0000 BFGS: 131 16:02:25 -346.245547 0.0000 BFGS: 132 16:02:25 -346.245547 0.0000 BFGS: 133 16:02:25 -346.245547 0.0000 BFGS: 134 16:02:26 -346.245547 0.0000 BFGS: 135 16:02:26 -346.245547 0.0000 BFGS: 136 16:02:26 -346.245547 0.0000 BFGS: 137 16:02:26 -346.245547 0.0000 BFGS: 138 16:02:26 -346.245547 0.0000 BFGS: 139 16:02:26 -346.245547 0.0000 BFGS: 140 16:02:26 -346.245547 0.0000 BFGS: 141 16:02:26 -346.245547 0.0000 BFGS: 142 16:02:26 -346.245547 0.0000 BFGS: 143 16:02:26 -346.245547 0.0000 BFGS: 144 16:02:26 -346.245547 0.0000 BFGS: 145 16:02:27 -346.245547 0.0000 BFGS: 146 16:02:27 -346.245547 0.0000 BFGS: 147 16:02:27 -346.245547 0.0000 BFGS: 148 16:02:27 -346.245547 0.0000 BFGS: 149 16:02:27 -346.245547 0.0000 BFGS: 150 16:02:27 -346.245547 0.0000 BFGS: 151 16:02:27 -346.245547 0.0000 BFGS: 152 16:02:27 -346.245547 0.0000 BFGS: 153 16:02:27 -346.245547 0.0000 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