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_2005_SiC__MO_903987585848_005 ==== 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 15:31:18 -177.459136 0.2335 BFGS: 1 15:31:18 -177.462624 0.2132 BFGS: 2 15:31:18 -177.466599 0.1846 BFGS: 3 15:31:18 -177.470653 0.1598 BFGS: 4 15:31:18 -177.478666 0.2442 BFGS: 5 15:31:18 -177.486504 0.2299 BFGS: 6 15:31:18 -177.492514 0.1265 BFGS: 7 15:31:18 -177.495221 0.0926 BFGS: 8 15:31:18 -177.496308 0.0644 BFGS: 9 15:31:18 -177.496692 0.0385 BFGS: 10 15:31:18 -177.496809 0.0142 BFGS: 11 15:31:18 -177.496838 0.0100 BFGS: 12 15:31:18 -177.496847 0.0072 BFGS: 13 15:31:18 -177.496852 0.0050 BFGS: 14 15:31:18 -177.496855 0.0050 BFGS: 15 15:31:18 -177.496857 0.0048 BFGS: 16 15:31:18 -177.496860 0.0047 BFGS: 17 15:31:18 -177.496862 0.0037 BFGS: 18 15:31:18 -177.496865 0.0042 BFGS: 19 15:31:18 -177.496867 0.0044 BFGS: 20 15:31:18 -177.496870 0.0042 BFGS: 21 15:31:18 -177.496873 0.0039 BFGS: 22 15:31:18 -177.496875 0.0021 BFGS: 23 15:31:18 -177.496875 0.0010 BFGS: 24 15:31:18 -177.496875 0.0005 BFGS: 25 15:31:18 -177.496875 0.0003 BFGS: 26 15:31:18 -177.496875 0.0003 BFGS: 27 15:31:18 -177.496875 0.0004 BFGS: 28 15:31:18 -177.496875 0.0003 BFGS: 29 15:31:18 -177.496875 0.0001 BFGS: 30 15:31:18 -177.496875 0.0000 BFGS: 31 15:31:19 -177.496875 0.0000 BFGS: 32 15:31:19 -177.496875 0.0000 BFGS: 33 15:31:19 -177.496875 0.0000 BFGS: 34 15:31:19 -177.496875 0.0000 BFGS: 35 15:31:19 -177.496875 0.0000 BFGS: 36 15:31:19 -177.496875 0.0000 BFGS: 37 15:31:19 -177.496875 0.0000 BFGS: 38 15:31:19 -177.496875 0.0000 BFGS: 39 15:31:19 -177.496875 0.0000 BFGS: 40 15:31:19 -177.496875 0.0000 BFGS: 41 15:31:19 -177.496875 0.0000 BFGS: 42 15:31:19 -177.496875 0.0000 BFGS: 43 15:31:19 -177.496875 0.0000 BFGS: 44 15:31:19 -177.496875 0.0000 BFGS: 45 15:31:19 -177.496875 0.0000 BFGS: 46 15:31:19 -177.496875 0.0000 BFGS: 47 15:31:19 -177.496875 0.0000 BFGS: 48 15:31:19 -177.496875 0.0000 BFGS: 49 15:31:19 -177.496875 0.0000 BFGS: 50 15:31:19 -177.496875 0.0000 BFGS: 51 15:31:19 -177.496875 0.0000 BFGS: 52 15:31:19 -177.496875 0.0000 BFGS: 53 15:31:19 -177.496875 0.0000 BFGS: 54 15:31:20 -177.496875 0.0000 BFGS: 55 15:31:20 -177.496875 0.0000 BFGS: 56 15:31:20 -177.496875 0.0000 BFGS: 57 15:31:20 -177.496875 0.0000 BFGS: 58 15:31:20 -177.496875 0.0000 BFGS: 59 15:31:20 -177.496875 0.0000 BFGS: 60 15:31:20 -177.496875 0.0000 BFGS: 61 15:31:20 -177.496875 0.0000 BFGS: 62 15:31:20 -177.496875 0.0000 BFGS: 63 15:31:20 -177.496875 0.0000 BFGS: 64 15:31:20 -177.496875 0.0000 BFGS: 65 15:31:20 -177.496875 0.0000 BFGS: 66 15:31:20 -177.496875 0.0000 BFGS: 67 15:31:20 -177.496875 0.0000 BFGS: 68 15:31:20 -177.496875 0.0000 BFGS: 69 15:31:20 -177.496875 0.0000 BFGS: 70 15:31:20 -177.496875 0.0000 BFGS: 71 15:31:20 -177.496875 0.0000 BFGS: 72 15:31:20 -177.496875 0.0000 BFGS: 73 15:31:20 -177.496875 0.0000 BFGS: 74 15:31:21 -177.496875 0.0000 BFGS: 75 15:31:21 -177.496875 0.0000 BFGS: 76 15:31:21 -177.496875 0.0000 BFGS: 77 15:31:21 -177.496875 0.0000 BFGS: 78 15:31:21 -177.496875 0.0000 BFGS: 79 15:31:21 -177.496875 0.0000 BFGS: 80 15:31:21 -177.496875 0.0000 BFGS: 81 15:31:21 -177.496875 0.0000 BFGS: 82 15:31:21 -177.496875 0.0000 BFGS: 83 15:31:21 -177.496875 0.0000 BFGS: 84 15:31:21 -177.496875 0.0000 BFGS: 85 15:31:21 -177.496875 0.0000 BFGS: 86 15:31:21 -177.496875 0.0000 BFGS: 87 15:31:21 -177.496875 0.0000 BFGS: 88 15:31:21 -177.496875 0.0000 BFGS: 89 15:31:21 -177.496875 0.0000 BFGS: 90 15:31:21 -177.496875 0.0000 BFGS: 91 15:31:21 -177.496875 0.0000 BFGS: 92 15:31:21 -177.496875 0.0000 BFGS: 93 15:31:21 -177.496875 0.0000 BFGS: 94 15:31:21 -177.496875 0.0000 BFGS: 95 15:31:21 -177.496875 0.0000 BFGS: 96 15:31:21 -177.496875 0.0000 BFGS: 97 15:31:21 -177.496875 0.0000 BFGS: 98 15:31:21 -177.496875 0.0000 BFGS: 99 15:31:22 -177.496875 0.0000 BFGS: 100 15:31:22 -177.496875 0.0000 BFGS: 101 15:31:22 -177.496875 0.0000 BFGS: 102 15:31:22 -177.496875 0.0000 BFGS: 103 15:31:22 -177.496875 0.0000 BFGS: 104 15:31:22 -177.496875 0.0000 BFGS: 105 15:31:22 -177.496875 0.0000 BFGS: 106 15:31:22 -177.496875 0.0000 BFGS: 107 15:31:22 -177.496875 0.0000 BFGS: 108 15:31:22 -177.496875 0.0000 BFGS: 109 15:31:22 -177.496875 0.0000 BFGS: 110 15:31:22 -177.496875 0.0000 BFGS: 111 15:31:22 -177.496875 0.0000 BFGS: 112 15:31:22 -177.496875 0.0000 BFGS: 113 15:31:22 -177.496875 0.0000 BFGS: 114 15:31:22 -177.496875 0.0000 BFGS: 115 15:31:22 -177.496875 0.0000 BFGS: 116 15:31:22 -177.496875 0.0000 BFGS: 117 15:31:22 -177.496875 0.0000 BFGS: 118 15:31:22 -177.496875 0.0000 BFGS: 119 15:31:22 -177.496875 0.0000 BFGS: 120 15:31:22 -177.496875 0.0000 BFGS: 121 15:31:22 -177.496875 0.0000 BFGS: 122 15:31:22 -177.496875 0.0000 BFGS: 123 15:31:22 -177.496875 0.0000 BFGS: 124 15:31:22 -177.496875 0.0000 BFGS: 125 15:31:22 -177.496875 0.0000 BFGS: 126 15:31:22 -177.496875 0.0000 BFGS: 127 15:31:22 -177.496875 0.0000 BFGS: 128 15:31:22 -177.496875 0.0000 BFGS: 129 15:31:22 -177.496875 0.0000 BFGS: 130 15:31:22 -177.496875 0.0000 BFGS: 131 15:31:22 -177.496875 0.0000 BFGS: 132 15:31:22 -177.496875 0.0000 BFGS: 133 15:31:22 -177.496875 0.0000 BFGS: 134 15:31:22 -177.496875 0.0000 BFGS: 135 15:31:22 -177.496875 0.0000 BFGS: 136 15:31:22 -177.496875 0.0000 BFGS: 137 15:31:22 -177.496875 0.0000 BFGS: 138 15:31:22 -177.496875 0.0000 BFGS: 139 15:31:23 -177.496875 0.0000 BFGS: 140 15:31:23 -177.496875 0.0000 BFGS: 141 15:31:23 -177.496875 0.0000 BFGS: 142 15:31:23 -177.496875 0.0000 BFGS: 143 15:31:23 -177.496875 0.0000 BFGS: 144 15:31:23 -177.496875 0.0000 BFGS: 145 15:31:23 -177.496875 0.0000 BFGS: 146 15:31:23 -177.496875 0.0000 BFGS: 147 15:31:23 -177.496875 0.0000 BFGS: 148 15:31:23 -177.496875 0.0000 BFGS: 149 15:31:23 -177.496875 0.0000 BFGS: 150 15:31:23 -177.496875 0.0000 BFGS: 151 15:31:23 -177.496875 0.0000 BFGS: 152 15:31:23 -177.496875 0.0000 BFGS: 153 15:31:23 -177.496875 0.0000 BFGS: 154 15:31:23 -177.496875 0.0000 BFGS: 155 15:31:23 -177.496875 0.0000 BFGS: 156 15:31:23 -177.496875 0.0000 BFGS: 157 15:31:23 -177.496875 0.0000 BFGS: 158 15:31:23 -177.496875 0.0000 BFGS: 159 15:31:23 -177.496875 0.0000 BFGS: 160 15:31:23 -177.496875 0.0000 BFGS: 161 15:31:23 -177.496875 0.0000 BFGS: 162 15:31:23 -177.496875 0.0000 BFGS: 163 15:31:23 -177.496875 0.0000 BFGS: 164 15:31:23 -177.496875 0.0000 BFGS: 165 15:31:23 -177.496875 0.0000 BFGS: 166 15:31:23 -177.496875 0.0000 BFGS: 167 15:31:23 -177.496875 0.0000 BFGS: 168 15:31:23 -177.496875 0.0000 BFGS: 169 15:31:23 -177.496875 0.0000 BFGS: 170 15:31:23 -177.496875 0.0000 BFGS: 171 15:31:23 -177.496875 0.0000 BFGS: 172 15:31:23 -177.496875 0.0000 BFGS: 173 15:31:23 -177.496875 0.0000 BFGS: 174 15:31:23 -177.496875 0.0000 BFGS: 175 15:31:23 -177.496875 0.0000 BFGS: 176 15:31:23 -177.496875 0.0000 BFGS: 177 15:31:23 -177.496875 0.0000 BFGS: 178 15:31:23 -177.496875 0.0000 BFGS: 179 15:31:23 -177.496875 0.0000 BFGS: 180 15:31:23 -177.496875 0.0000 BFGS: 181 15:31:23 -177.496875 0.0000 BFGS: 182 15:31:23 -177.496875 0.0000 BFGS: 183 15:31:24 -177.496875 0.0000 BFGS: 184 15:31:24 -177.496875 0.0000 BFGS: 185 15:31:24 -177.496875 0.0000 BFGS: 186 15:31:24 -177.496875 0.0000 BFGS: 187 15:31:24 -177.496875 0.0000 BFGS: 188 15:31:24 -177.496875 0.0000 BFGS: 189 15:31:24 -177.496875 0.0000 BFGS: 190 15:31:24 -177.496875 0.0000 BFGS: 191 15:31:24 -177.496875 0.0000 BFGS: 192 15:31:24 -177.496875 0.0000 BFGS: 193 15:31:24 -177.496875 0.0000 BFGS: 194 15:31:24 -177.496875 0.0000 BFGS: 195 15:31:24 -177.496875 0.0000 BFGS: 196 15:31:24 -177.496875 0.0000 BFGS: 197 15:31:24 -177.496875 0.0000 BFGS: 198 15:31:24 -177.496875 0.0000 BFGS: 199 15:31:24 -177.496875 0.0000 BFGS: 200 15:31:24 -177.496875 0.0000 BFGS: 201 15:31:24 -177.496875 0.0000 BFGS: 202 15:31:24 -177.496875 0.0000 BFGS: 203 15:31:24 -177.496875 0.0000 BFGS: 204 15:31:24 -177.496875 0.0000 BFGS: 205 15:31:24 -177.496875 0.0000 BFGS: 206 15:31:24 -177.496875 0.0000 BFGS: 207 15:31:24 -177.496875 0.0000 BFGS: 208 15:31:24 -177.496875 0.0000 BFGS: 209 15:31:24 -177.496875 0.0000 BFGS: 210 15:31:24 -177.496875 0.0000 BFGS: 211 15:31:24 -177.496875 0.0000 BFGS: 212 15:31:24 -177.496875 0.0000 BFGS: 213 15:31:24 -177.496875 0.0000 BFGS: 214 15:31:24 -177.496875 0.0000 BFGS: 215 15:31:24 -177.496875 0.0000 BFGS: 216 15:31:24 -177.496875 0.0000 BFGS: 217 15:31:24 -177.496875 0.0000 BFGS: 218 15:31:24 -177.496875 0.0000 BFGS: 219 15:31:24 -177.496875 0.0000 BFGS: 220 15:31:24 -177.496875 0.0000 BFGS: 221 15:31:24 -177.496875 0.0000 BFGS: 222 15:31:24 -177.496875 0.0000 BFGS: 223 15:31:24 -177.496875 0.0000 BFGS: 224 15:31:24 -177.496875 0.0000 Minimization converged after 224 steps. Maximum force component: 9.963636854313085e-09 eV/Angstrom Maximum stress component: 4.50793221656801e-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 = [[1.59884032e-44 1.01703800e-44 1.25000001e-01] [0.00000000e+00 8.94945137e-36 3.39285715e-01] [3.12773333e-36 0.00000000e+00 5.53571429e-01] [8.46601067e-37 0.00000000e+00 9.82142858e-01] [0.00000000e+00 3.26787812e-36 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] [0.00000000e+00 4.07490622e-36 9.28571429e-01] [0.00000000e+00 8.16577352e-36 7.14285715e-01] [0.00000000e+00 7.95515802e-36 5.00000001e-01] [3.99642047e-36 0.00000000e+00 2.85714286e-01] [0.00000000e+00 2.36470194e-36 7.14285721e-02] [3.33333333e-01 6.66666667e-01 7.52861995e-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([[3.082510379055704, -1.7858160480589932e-19, -2.1733911008818378e-32], [-1.541255189527852, 2.669532295691417, -4.34678191441385e-32], [-2.484839517636471e-31, -7.173106346107787e-31, 35.23602859165746]]) forces = [[-4.29826348e-41 -1.24080050e-40 6.09511133e-09] [-6.21149528e-41 -1.79310237e-40 8.80815135e-09] [ 1.15186852e-41 3.32515453e-41 -1.63339611e-09] [ 1.47411331e-41 4.25539415e-41 -2.09035225e-09] [ 6.84412314e-41 1.97572611e-40 -9.70524322e-09] [ 6.09999913e-41 1.76091623e-40 -8.65004529e-09] [-1.43929887e-41 -4.15489361e-41 2.04098396e-09] [-7.02634195e-41 -2.02832810e-40 9.96363685e-09] [ 6.48445847e-30 -5.61570577e-30 6.36619127e-09] [ 6.02197080e-41 1.73839142e-40 -8.53939797e-09] [-1.43433521e-41 -4.14056477e-41 2.03394529e-09] [ 6.48445847e-30 -5.61570577e-30 -6.05551964e-09] [ 4.42178519e-41 1.27645811e-40 -6.27027011e-09] [-6.08552013e-41 -1.75673651e-40 8.62951349e-09] [ 3.03248915e-41 8.75403302e-41 -4.30019217e-09] [ 6.87863211e-41 1.98568798e-40 -9.75417833e-09] [-6.42770277e-43 -1.85551603e-42 9.11474229e-11] [-6.79364651e-41 -1.96115478e-40 9.63366531e-09] [-2.78840211e-41 -8.04941515e-41 3.95406688e-09] [ 4.08834005e-43 1.18020088e-42 -5.79743142e-11] [ 6.48445847e-30 -5.61570577e-30 9.42896153e-09] [-5.23076827e-41 -1.50999116e-40 7.41744080e-09] [ 5.37269381e-41 1.55096149e-40 -7.61869695e-09] [ 6.71355509e-41 1.93803440e-40 -9.52009244e-09] [-5.26278081e-41 -1.51923237e-40 7.46283588e-09] [-3.12066616e-41 -9.00857785e-41 4.42523074e-09] [ 3.05111555e-41 8.80780274e-41 -4.32660516e-09] [ 5.52094497e-41 1.59375787e-40 -7.82892309e-09]] stress = [ 2.32800703e-11 2.32800703e-11 -4.50793222e-11 -2.05711108e-38 -7.12604182e-39 -7.69176634e-27] energy per atom = -6.339174124293345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0