element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 11:46:31 -177.459133 0.233464 BFGS: 1 11:46:32 -177.462621 0.213194 BFGS: 2 11:46:32 -177.466597 0.184630 BFGS: 3 11:46:32 -177.470650 0.159754 BFGS: 4 11:46:32 -177.478664 0.244182 BFGS: 5 11:46:32 -177.486501 0.229931 BFGS: 6 11:46:32 -177.492511 0.126525 BFGS: 7 11:46:32 -177.495219 0.092644 BFGS: 8 11:46:32 -177.496306 0.064418 BFGS: 9 11:46:32 -177.496689 0.038510 BFGS: 10 11:46:32 -177.496806 0.014209 BFGS: 11 11:46:32 -177.496835 0.010035 BFGS: 12 11:46:32 -177.496844 0.007155 BFGS: 13 11:46:32 -177.496849 0.004981 BFGS: 14 11:46:32 -177.496852 0.004989 BFGS: 15 11:46:32 -177.496855 0.004810 BFGS: 16 11:46:32 -177.496857 0.004666 BFGS: 17 11:46:32 -177.496860 0.003698 BFGS: 18 11:46:32 -177.496862 0.004166 BFGS: 19 11:46:32 -177.496865 0.004383 BFGS: 20 11:46:32 -177.496868 0.004174 BFGS: 21 11:46:32 -177.496871 0.003943 BFGS: 22 11:46:32 -177.496872 0.002142 BFGS: 23 11:46:32 -177.496873 0.000953 BFGS: 24 11:46:32 -177.496873 0.000479 BFGS: 25 11:46:32 -177.496873 0.000338 BFGS: 26 11:46:32 -177.496873 0.000336 BFGS: 27 11:46:32 -177.496873 0.000366 BFGS: 28 11:46:32 -177.496873 0.000290 BFGS: 29 11:46:32 -177.496873 0.000118 BFGS: 30 11:46:32 -177.496873 0.000040 BFGS: 31 11:46:32 -177.496873 0.000010 BFGS: 32 11:46:32 -177.496873 0.000003 BFGS: 33 11:46:32 -177.496873 0.000001 BFGS: 34 11:46:32 -177.496873 0.000001 BFGS: 35 11:46:32 -177.496873 0.000001 BFGS: 36 11:46:32 -177.496873 0.000001 BFGS: 37 11:46:32 -177.496873 0.000000 BFGS: 38 11:46:32 -177.496873 0.000000 BFGS: 39 11:46:32 -177.496873 0.000000 BFGS: 40 11:46:32 -177.496873 0.000000 BFGS: 41 11:46:32 -177.496873 0.000000 BFGS: 42 11:46:32 -177.496873 0.000000 BFGS: 43 11:46:32 -177.496873 0.000000 BFGS: 44 11:46:32 -177.496873 0.000000 BFGS: 45 11:46:32 -177.496873 0.000000 BFGS: 46 11:46:32 -177.496873 0.000000 BFGS: 47 11:46:32 -177.496873 0.000000 BFGS: 48 11:46:32 -177.496873 0.000000 BFGS: 49 11:46:32 -177.496873 0.000000 BFGS: 50 11:46:32 -177.496873 0.000000 BFGS: 51 11:46:32 -177.496873 0.000000 BFGS: 52 11:46:32 -177.496873 0.000000 BFGS: 53 11:46:32 -177.496873 0.000000 BFGS: 54 11:46:32 -177.496873 0.000000 BFGS: 55 11:46:32 -177.496873 0.000000 BFGS: 56 11:46:32 -177.496873 0.000000 BFGS: 57 11:46:32 -177.496873 0.000000 BFGS: 58 11:46:33 -177.496873 0.000000 BFGS: 59 11:46:33 -177.496873 0.000000 BFGS: 60 11:46:33 -177.496873 0.000000 BFGS: 61 11:46:33 -177.496873 0.000000 BFGS: 62 11:46:33 -177.496873 0.000000 BFGS: 63 11:46:33 -177.496873 0.000000 BFGS: 64 11:46:33 -177.496873 0.000000 BFGS: 65 11:46:33 -177.496873 0.000000 BFGS: 66 11:46:33 -177.496873 0.000000 BFGS: 67 11:46:33 -177.496873 0.000000 BFGS: 68 11:46:33 -177.496873 0.000000 BFGS: 69 11:46:33 -177.496873 0.000000 BFGS: 70 11:46:33 -177.496873 0.000000 BFGS: 71 11:46:33 -177.496873 0.000000 BFGS: 72 11:46:33 -177.496873 0.000000 BFGS: 73 11:46:33 -177.496873 0.000000 BFGS: 74 11:46:33 -177.496873 0.000000 BFGS: 75 11:46:33 -177.496873 0.000000 BFGS: 76 11:46:33 -177.496873 0.000000 BFGS: 77 11:46:33 -177.496873 0.000000 BFGS: 78 11:46:33 -177.496873 0.000000 BFGS: 79 11:46:33 -177.496873 0.000000 BFGS: 80 11:46:33 -177.496873 0.000000 BFGS: 81 11:46:33 -177.496873 0.000000 BFGS: 82 11:46:33 -177.496873 0.000000 BFGS: 83 11:46:33 -177.496873 0.000000 BFGS: 84 11:46:33 -177.496873 0.000000 BFGS: 85 11:46:33 -177.496873 0.000000 BFGS: 86 11:46:33 -177.496873 0.000000 BFGS: 87 11:46:33 -177.496873 0.000000 BFGS: 88 11:46:33 -177.496873 0.000000 BFGS: 89 11:46:33 -177.496873 0.000000 BFGS: 90 11:46:33 -177.496873 0.000000 BFGS: 91 11:46:33 -177.496873 0.000000 BFGS: 92 11:46:33 -177.496873 0.000000 BFGS: 93 11:46:33 -177.496873 0.000000 BFGS: 94 11:46:33 -177.496873 0.000000 BFGS: 95 11:46:33 -177.496873 0.000000 BFGS: 96 11:46:33 -177.496873 0.000000 BFGS: 97 11:46:33 -177.496873 0.000000 BFGS: 98 11:46:33 -177.496873 0.000000 BFGS: 99 11:46:33 -177.496873 0.000000 BFGS: 100 11:46:33 -177.496873 0.000000 BFGS: 101 11:46:33 -177.496873 0.000000 BFGS: 102 11:46:33 -177.496873 0.000000 BFGS: 103 11:46:33 -177.496873 0.000000 BFGS: 104 11:46:33 -177.496873 0.000000 BFGS: 105 11:46:33 -177.496873 0.000000 BFGS: 106 11:46:33 -177.496873 0.000000 BFGS: 107 11:46:33 -177.496873 0.000000 BFGS: 108 11:46:33 -177.496873 0.000000 BFGS: 109 11:46:33 -177.496873 0.000000 BFGS: 110 11:46:33 -177.496873 0.000000 BFGS: 111 11:46:33 -177.496873 0.000000 BFGS: 112 11:46:33 -177.496873 0.000000 BFGS: 113 11:46:33 -177.496873 0.000000 BFGS: 114 11:46:33 -177.496873 0.000000 BFGS: 115 11:46:33 -177.496873 0.000000 BFGS: 116 11:46:33 -177.496873 0.000000 BFGS: 117 11:46:33 -177.496873 0.000000 BFGS: 118 11:46:33 -177.496873 0.000000 BFGS: 119 11:46:33 -177.496873 0.000000 BFGS: 120 11:46:33 -177.496873 0.000000 BFGS: 121 11:46:33 -177.496873 0.000000 BFGS: 122 11:46:33 -177.496873 0.000000 BFGS: 123 11:46:33 -177.496873 0.000000 BFGS: 124 11:46:33 -177.496873 0.000000 BFGS: 125 11:46:33 -177.496873 0.000000 BFGS: 126 11:46:33 -177.496873 0.000000 BFGS: 127 11:46:33 -177.496873 0.000000 BFGS: 128 11:46:33 -177.496873 0.000000 BFGS: 129 11:46:33 -177.496873 0.000000 BFGS: 130 11:46:33 -177.496873 0.000000 BFGS: 131 11:46:33 -177.496873 0.000000 BFGS: 132 11:46:33 -177.496873 0.000000 BFGS: 133 11:46:33 -177.496873 0.000000 BFGS: 134 11:46:33 -177.496873 0.000000 BFGS: 135 11:46:33 -177.496873 0.000000 BFGS: 136 11:46:33 -177.496873 0.000000 BFGS: 137 11:46:33 -177.496873 0.000000 BFGS: 138 11:46:33 -177.496873 0.000000 BFGS: 139 11:46:33 -177.496873 0.000000 BFGS: 140 11:46:33 -177.496873 0.000000 BFGS: 141 11:46:33 -177.496873 0.000000 BFGS: 142 11:46:33 -177.496873 0.000000 BFGS: 143 11:46:33 -177.496873 0.000000 BFGS: 144 11:46:33 -177.496873 0.000000 BFGS: 145 11:46:33 -177.496873 0.000000 BFGS: 146 11:46:33 -177.496873 0.000000 BFGS: 147 11:46:33 -177.496873 0.000000 BFGS: 148 11:46:33 -177.496873 0.000000 BFGS: 149 11:46:33 -177.496873 0.000000 BFGS: 150 11:46:33 -177.496873 0.000000 BFGS: 151 11:46:33 -177.496873 0.000000 BFGS: 152 11:46:33 -177.496873 0.000000 BFGS: 153 11:46:33 -177.496873 0.000000 BFGS: 154 11:46:33 -177.496873 0.000000 BFGS: 155 11:46:34 -177.496873 0.000000 BFGS: 156 11:46:34 -177.496873 0.000000 BFGS: 157 11:46:34 -177.496873 0.000000 BFGS: 158 11:46:34 -177.496873 0.000000 BFGS: 159 11:46:34 -177.496873 0.000000 BFGS: 160 11:46:34 -177.496873 0.000000 BFGS: 161 11:46:34 -177.496873 0.000000 BFGS: 162 11:46:34 -177.496873 0.000000 BFGS: 163 11:46:34 -177.496873 0.000000 BFGS: 164 11:46:34 -177.496873 0.000000 BFGS: 165 11:46:34 -177.496873 0.000000 BFGS: 166 11:46:34 -177.496873 0.000000 BFGS: 167 11:46:34 -177.496873 0.000000 BFGS: 168 11:46:34 -177.496873 0.000000 BFGS: 169 11:46:34 -177.496873 0.000000 BFGS: 170 11:46:34 -177.496873 0.000000 BFGS: 171 11:46:34 -177.496873 0.000000 BFGS: 172 11:46:34 -177.496873 0.000000 BFGS: 173 11:46:34 -177.496873 0.000000 BFGS: 174 11:46:34 -177.496873 0.000000 BFGS: 175 11:46:34 -177.496873 0.000000 BFGS: 176 11:46:34 -177.496873 0.000000 BFGS: 177 11:46:34 -177.496873 0.000000 BFGS: 178 11:46:34 -177.496873 0.000000 BFGS: 179 11:46:34 -177.496873 0.000000 BFGS: 180 11:46:34 -177.496873 0.000000 BFGS: 181 11:46:34 -177.496873 0.000000 BFGS: 182 11:46:34 -177.496873 0.000000 BFGS: 183 11:46:34 -177.496873 0.000000 BFGS: 184 11:46:34 -177.496873 0.000000 BFGS: 185 11:46:34 -177.496873 0.000000 BFGS: 186 11:46:34 -177.496873 0.000000 BFGS: 187 11:46:34 -177.496873 0.000000 BFGS: 188 11:46:34 -177.496873 0.000000 BFGS: 189 11:46:34 -177.496873 0.000000 BFGS: 190 11:46:34 -177.496873 0.000000 BFGS: 191 11:46:34 -177.496873 0.000000 BFGS: 192 11:46:34 -177.496873 0.000000 BFGS: 193 11:46:34 -177.496873 0.000000 BFGS: 194 11:46:34 -177.496873 0.000000 BFGS: 195 11:46:34 -177.496873 0.000000 BFGS: 196 11:46:34 -177.496873 0.000000 BFGS: 197 11:46:34 -177.496873 0.000000 BFGS: 198 11:46:34 -177.496873 0.000000 BFGS: 199 11:46:34 -177.496873 0.000000 BFGS: 200 11:46:34 -177.496873 0.000000 BFGS: 201 11:46:34 -177.496873 0.000000 BFGS: 202 11:46:34 -177.496873 0.000000 BFGS: 203 11:46:34 -177.496873 0.000000 BFGS: 204 11:46:34 -177.496873 0.000000 BFGS: 205 11:46:34 -177.496873 0.000000 BFGS: 206 11:46:34 -177.496873 0.000000 BFGS: 207 11:46:34 -177.496873 0.000000 BFGS: 208 11:46:34 -177.496873 0.000000 BFGS: 209 11:46:34 -177.496873 0.000000 BFGS: 210 11:46:34 -177.496873 0.000000 BFGS: 211 11:46:34 -177.496873 0.000000 BFGS: 212 11:46:34 -177.496873 0.000000 BFGS: 213 11:46:34 -177.496873 0.000000 BFGS: 214 11:46:34 -177.496873 0.000000 BFGS: 215 11:46:34 -177.496873 0.000000 BFGS: 216 11:46:34 -177.496873 0.000000 BFGS: 217 11:46:34 -177.496873 0.000000 BFGS: 218 11:46:34 -177.496873 0.000000 BFGS: 219 11:46:34 -177.496873 0.000000 BFGS: 220 11:46:34 -177.496873 0.000000 BFGS: 221 11:46:34 -177.496873 0.000000 BFGS: 222 11:46:34 -177.496873 0.000000 BFGS: 223 11:46:34 -177.496873 0.000000 BFGS: 224 11:46:34 -177.496873 0.000000 Minimization converged after 224 steps. Maximum force component: 9.963710828619908e-09 eV/Angstrom Maximum stress component: 4.507901332119002e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[0.00000000e+00 1.56732580e-38 1.25000001e-01] [0.00000000e+00 2.78983993e-36 3.39285715e-01] [1.09514738e-36 0.00000000e+00 5.53571429e-01] [5.56599636e-37 0.00000000e+00 9.82142858e-01] [6.74145915e-36 0.00000000e+00 7.67857144e-01] [3.33333333e-01 6.66666667e-01 8.39285715e-01] [3.33333333e-01 6.66666667e-01 5.35714293e-02] [3.33333333e-01 6.66666667e-01 2.67857143e-01] [3.33333333e-01 6.66666667e-01 4.10714286e-01] [3.33333333e-01 6.66666667e-01 6.96428572e-01] [6.66666667e-01 3.33333333e-01 4.82142858e-01] [6.66666667e-01 3.33333333e-01 6.25000001e-01] [6.66666667e-01 3.33333333e-01 9.10714287e-01] [6.66666667e-01 3.33333333e-01 1.96428572e-01] [8.73736752e-37 0.00000000e+00 9.28571429e-01] [0.00000000e+00 3.56963330e-36 7.14285715e-01] [2.28327916e-36 0.00000000e+00 5.00000001e-01] [8.24070519e-38 0.00000000e+00 2.85714286e-01] [4.03398704e-37 0.00000000e+00 7.14285721e-02] [3.33333333e-01 6.66666667e-01 7.52864660e-10] [3.33333333e-01 6.66666667e-01 2.14285715e-01] [3.33333333e-01 6.66666667e-01 3.57142858e-01] [3.33333333e-01 6.66666667e-01 6.42857144e-01] [3.33333333e-01 6.66666667e-01 7.85714287e-01] [6.66666667e-01 3.33333333e-01 1.42857143e-01] [6.66666667e-01 3.33333333e-01 4.28571429e-01] [6.66666667e-01 3.33333333e-01 5.71428572e-01] [6.66666667e-01 3.33333333e-01 8.57142858e-01]] cellpar = Cell([[3.082510384879175, 1.3193767408956375e-18, -3.450958531321689e-41], [-1.5412551924395874, 2.669532300734734, -7.363032741403293e-40], [-3.945275621596318e-40, 2.2347179000567975e-38, 35.23602865822554]]) forces = [[ 1.62111462e-30 -1.40392644e-30 6.09510384e-09] [ 6.48445849e-30 -5.61570578e-30 8.80815798e-09] [ 1.62111462e-30 -1.40392644e-30 -1.63323854e-09] [ 2.34094485e-50 -1.32597868e-48 -2.09074366e-09] [-6.48445849e-30 5.61570578e-30 -9.70545830e-09] [ 9.68504539e-50 -5.48588904e-48 -8.64990357e-09] [-2.28522967e-50 1.29441999e-48 2.04098334e-09] [-6.48445849e-30 5.61570578e-30 9.96371083e-09] [-7.12795410e-50 4.03747879e-48 6.36611530e-09] [ 9.56131464e-50 -5.41580438e-48 -8.53939722e-09] [-2.27763273e-50 1.29011687e-48 2.03419836e-09] [ 6.78014169e-50 -3.84046780e-48 -6.05547723e-09] [ 1.62111462e-30 -1.40392644e-30 -6.27042318e-09] [-9.66218631e-50 5.47294100e-48 8.62948768e-09] [-1.62111462e-30 1.40392644e-30 -4.29984995e-09] [-6.48445849e-30 5.61570578e-30 -9.75404629e-09] [-1.01838604e-51 5.76843223e-50 9.09540498e-11] [-6.48445849e-30 5.61570578e-30 9.63353997e-09] [ 6.48445849e-30 -5.61570578e-30 3.95407004e-09] [ 6.47192140e-52 -3.66588294e-50 -5.78019966e-11] [-1.05572765e-49 5.97994587e-48 9.42891021e-09] [-8.30508264e-50 4.70423834e-48 7.41743184e-09] [ 8.53034014e-50 -4.83183068e-48 -7.61861371e-09] [ 1.06592923e-49 -6.03773057e-48 -9.52002252e-09] [-8.35583831e-50 4.73298781e-48 7.46276271e-09] [-4.95477928e-50 2.80652989e-48 4.42521034e-09] [ 4.84445914e-50 -2.74404138e-48 -4.32668126e-09] [ 8.76588291e-50 -4.96524890e-48 -7.82898157e-09]] stress = [ 2.32814254e-11 2.32814254e-11 -4.50790133e-11 -3.67665514e-47 -1.27308876e-47 -4.17181678e-27] energy per atom = -6.339174030307512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0