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 11:38:21 -177.459136 0.233464 BFGS: 1 11:38:21 -177.462624 0.213194 BFGS: 2 11:38:21 -177.466599 0.184630 BFGS: 3 11:38:21 -177.470653 0.159754 BFGS: 4 11:38:21 -177.478666 0.244182 BFGS: 5 11:38:21 -177.486504 0.229931 BFGS: 6 11:38:22 -177.492514 0.126525 BFGS: 7 11:38:22 -177.495221 0.092644 BFGS: 8 11:38:22 -177.496308 0.064418 BFGS: 9 11:38:22 -177.496692 0.038510 BFGS: 10 11:38:22 -177.496809 0.014209 BFGS: 11 11:38:22 -177.496838 0.010035 BFGS: 12 11:38:22 -177.496847 0.007155 BFGS: 13 11:38:22 -177.496852 0.004981 BFGS: 14 11:38:22 -177.496855 0.004989 BFGS: 15 11:38:22 -177.496857 0.004810 BFGS: 16 11:38:22 -177.496860 0.004666 BFGS: 17 11:38:22 -177.496862 0.003698 BFGS: 18 11:38:22 -177.496865 0.004166 BFGS: 19 11:38:22 -177.496867 0.004383 BFGS: 20 11:38:22 -177.496870 0.004174 BFGS: 21 11:38:22 -177.496873 0.003943 BFGS: 22 11:38:22 -177.496875 0.002142 BFGS: 23 11:38:22 -177.496875 0.000953 BFGS: 24 11:38:22 -177.496875 0.000479 BFGS: 25 11:38:22 -177.496875 0.000338 BFGS: 26 11:38:22 -177.496875 0.000336 BFGS: 27 11:38:22 -177.496875 0.000366 BFGS: 28 11:38:22 -177.496875 0.000290 BFGS: 29 11:38:22 -177.496875 0.000118 BFGS: 30 11:38:22 -177.496875 0.000040 BFGS: 31 11:38:22 -177.496875 0.000010 BFGS: 32 11:38:22 -177.496875 0.000003 BFGS: 33 11:38:22 -177.496875 0.000001 BFGS: 34 11:38:22 -177.496875 0.000001 BFGS: 35 11:38:22 -177.496875 0.000001 BFGS: 36 11:38:22 -177.496875 0.000001 BFGS: 37 11:38:22 -177.496875 0.000000 BFGS: 38 11:38:22 -177.496875 0.000000 BFGS: 39 11:38:22 -177.496875 0.000000 BFGS: 40 11:38:22 -177.496875 0.000000 BFGS: 41 11:38:22 -177.496875 0.000000 BFGS: 42 11:38:22 -177.496875 0.000000 BFGS: 43 11:38:22 -177.496875 0.000000 BFGS: 44 11:38:22 -177.496875 0.000000 BFGS: 45 11:38:22 -177.496875 0.000000 BFGS: 46 11:38:22 -177.496875 0.000000 BFGS: 47 11:38:22 -177.496875 0.000000 BFGS: 48 11:38:22 -177.496875 0.000000 BFGS: 49 11:38:22 -177.496875 0.000000 BFGS: 50 11:38:22 -177.496875 0.000000 BFGS: 51 11:38:22 -177.496875 0.000000 BFGS: 52 11:38:22 -177.496875 0.000000 BFGS: 53 11:38:22 -177.496875 0.000000 BFGS: 54 11:38:22 -177.496875 0.000000 BFGS: 55 11:38:22 -177.496875 0.000000 BFGS: 56 11:38:22 -177.496875 0.000000 BFGS: 57 11:38:22 -177.496875 0.000000 BFGS: 58 11:38:22 -177.496875 0.000000 BFGS: 59 11:38:22 -177.496875 0.000000 BFGS: 60 11:38:22 -177.496875 0.000000 BFGS: 61 11:38:22 -177.496875 0.000000 BFGS: 62 11:38:22 -177.496875 0.000000 BFGS: 63 11:38:22 -177.496875 0.000000 BFGS: 64 11:38:22 -177.496875 0.000000 BFGS: 65 11:38:22 -177.496875 0.000000 BFGS: 66 11:38:22 -177.496875 0.000000 BFGS: 67 11:38:22 -177.496875 0.000000 BFGS: 68 11:38:22 -177.496875 0.000000 BFGS: 69 11:38:22 -177.496875 0.000000 BFGS: 70 11:38:22 -177.496875 0.000000 BFGS: 71 11:38:22 -177.496875 0.000000 BFGS: 72 11:38:22 -177.496875 0.000000 BFGS: 73 11:38:22 -177.496875 0.000000 BFGS: 74 11:38:23 -177.496875 0.000000 BFGS: 75 11:38:23 -177.496875 0.000000 BFGS: 76 11:38:23 -177.496875 0.000000 BFGS: 77 11:38:23 -177.496875 0.000000 BFGS: 78 11:38:23 -177.496875 0.000000 BFGS: 79 11:38:23 -177.496875 0.000000 BFGS: 80 11:38:23 -177.496875 0.000000 BFGS: 81 11:38:23 -177.496875 0.000000 BFGS: 82 11:38:23 -177.496875 0.000000 BFGS: 83 11:38:23 -177.496875 0.000000 BFGS: 84 11:38:23 -177.496875 0.000000 BFGS: 85 11:38:23 -177.496875 0.000000 BFGS: 86 11:38:23 -177.496875 0.000000 BFGS: 87 11:38:23 -177.496875 0.000000 BFGS: 88 11:38:23 -177.496875 0.000000 BFGS: 89 11:38:23 -177.496875 0.000000 BFGS: 90 11:38:23 -177.496875 0.000000 BFGS: 91 11:38:23 -177.496875 0.000000 BFGS: 92 11:38:23 -177.496875 0.000000 BFGS: 93 11:38:23 -177.496875 0.000000 BFGS: 94 11:38:23 -177.496875 0.000000 BFGS: 95 11:38:23 -177.496875 0.000000 BFGS: 96 11:38:23 -177.496875 0.000000 BFGS: 97 11:38:23 -177.496875 0.000000 BFGS: 98 11:38:23 -177.496875 0.000000 BFGS: 99 11:38:23 -177.496875 0.000000 BFGS: 100 11:38:23 -177.496875 0.000000 BFGS: 101 11:38:23 -177.496875 0.000000 BFGS: 102 11:38:23 -177.496875 0.000000 BFGS: 103 11:38:23 -177.496875 0.000000 BFGS: 104 11:38:23 -177.496875 0.000000 BFGS: 105 11:38:23 -177.496875 0.000000 BFGS: 106 11:38:23 -177.496875 0.000000 BFGS: 107 11:38:23 -177.496875 0.000000 BFGS: 108 11:38:23 -177.496875 0.000000 BFGS: 109 11:38:23 -177.496875 0.000000 BFGS: 110 11:38:23 -177.496875 0.000000 BFGS: 111 11:38:23 -177.496875 0.000000 BFGS: 112 11:38:23 -177.496875 0.000000 BFGS: 113 11:38:23 -177.496875 0.000000 BFGS: 114 11:38:23 -177.496875 0.000000 BFGS: 115 11:38:23 -177.496875 0.000000 BFGS: 116 11:38:23 -177.496875 0.000000 BFGS: 117 11:38:23 -177.496875 0.000000 BFGS: 118 11:38:23 -177.496875 0.000000 BFGS: 119 11:38:23 -177.496875 0.000000 BFGS: 120 11:38:23 -177.496875 0.000000 BFGS: 121 11:38:23 -177.496875 0.000000 BFGS: 122 11:38:23 -177.496875 0.000000 BFGS: 123 11:38:23 -177.496875 0.000000 BFGS: 124 11:38:23 -177.496875 0.000000 BFGS: 125 11:38:23 -177.496875 0.000000 BFGS: 126 11:38:23 -177.496875 0.000000 BFGS: 127 11:38:23 -177.496875 0.000000 BFGS: 128 11:38:23 -177.496875 0.000000 BFGS: 129 11:38:23 -177.496875 0.000000 BFGS: 130 11:38:23 -177.496875 0.000000 BFGS: 131 11:38:23 -177.496875 0.000000 BFGS: 132 11:38:23 -177.496875 0.000000 BFGS: 133 11:38:23 -177.496875 0.000000 BFGS: 134 11:38:23 -177.496875 0.000000 BFGS: 135 11:38:23 -177.496875 0.000000 BFGS: 136 11:38:23 -177.496875 0.000000 BFGS: 137 11:38:23 -177.496875 0.000000 BFGS: 138 11:38:23 -177.496875 0.000000 BFGS: 139 11:38:23 -177.496875 0.000000 BFGS: 140 11:38:24 -177.496875 0.000000 BFGS: 141 11:38:24 -177.496875 0.000000 BFGS: 142 11:38:24 -177.496875 0.000000 BFGS: 143 11:38:24 -177.496875 0.000000 BFGS: 144 11:38:24 -177.496875 0.000000 BFGS: 145 11:38:24 -177.496875 0.000000 BFGS: 146 11:38:24 -177.496875 0.000000 BFGS: 147 11:38:24 -177.496875 0.000000 BFGS: 148 11:38:24 -177.496875 0.000000 BFGS: 149 11:38:24 -177.496875 0.000000 BFGS: 150 11:38:24 -177.496875 0.000000 BFGS: 151 11:38:24 -177.496875 0.000000 BFGS: 152 11:38:24 -177.496875 0.000000 BFGS: 153 11:38:24 -177.496875 0.000000 BFGS: 154 11:38:24 -177.496875 0.000000 BFGS: 155 11:38:24 -177.496875 0.000000 BFGS: 156 11:38:24 -177.496875 0.000000 BFGS: 157 11:38:24 -177.496875 0.000000 BFGS: 158 11:38:24 -177.496875 0.000000 BFGS: 159 11:38:24 -177.496875 0.000000 BFGS: 160 11:38:24 -177.496875 0.000000 BFGS: 161 11:38:24 -177.496875 0.000000 BFGS: 162 11:38:24 -177.496875 0.000000 BFGS: 163 11:38:24 -177.496875 0.000000 BFGS: 164 11:38:24 -177.496875 0.000000 BFGS: 165 11:38:24 -177.496875 0.000000 BFGS: 166 11:38:24 -177.496875 0.000000 BFGS: 167 11:38:24 -177.496875 0.000000 BFGS: 168 11:38:24 -177.496875 0.000000 BFGS: 169 11:38:24 -177.496875 0.000000 BFGS: 170 11:38:24 -177.496875 0.000000 BFGS: 171 11:38:24 -177.496875 0.000000 BFGS: 172 11:38:24 -177.496875 0.000000 BFGS: 173 11:38:24 -177.496875 0.000000 BFGS: 174 11:38:24 -177.496875 0.000000 BFGS: 175 11:38:24 -177.496875 0.000000 BFGS: 176 11:38:24 -177.496875 0.000000 BFGS: 177 11:38:24 -177.496875 0.000000 BFGS: 178 11:38:24 -177.496875 0.000000 BFGS: 179 11:38:24 -177.496875 0.000000 BFGS: 180 11:38:24 -177.496875 0.000000 BFGS: 181 11:38:24 -177.496875 0.000000 BFGS: 182 11:38:24 -177.496875 0.000000 BFGS: 183 11:38:24 -177.496875 0.000000 BFGS: 184 11:38:24 -177.496875 0.000000 BFGS: 185 11:38:24 -177.496875 0.000000 BFGS: 186 11:38:24 -177.496875 0.000000 BFGS: 187 11:38:24 -177.496875 0.000000 BFGS: 188 11:38:24 -177.496875 0.000000 BFGS: 189 11:38:25 -177.496875 0.000000 BFGS: 190 11:38:25 -177.496875 0.000000 BFGS: 191 11:38:25 -177.496875 0.000000 BFGS: 192 11:38:25 -177.496875 0.000000 BFGS: 193 11:38:25 -177.496875 0.000000 BFGS: 194 11:38:25 -177.496875 0.000000 BFGS: 195 11:38:25 -177.496875 0.000000 BFGS: 196 11:38:25 -177.496875 0.000000 BFGS: 197 11:38:25 -177.496875 0.000000 BFGS: 198 11:38:25 -177.496875 0.000000 BFGS: 199 11:38:25 -177.496875 0.000000 BFGS: 200 11:38:25 -177.496875 0.000000 BFGS: 201 11:38:25 -177.496875 0.000000 BFGS: 202 11:38:25 -177.496875 0.000000 BFGS: 203 11:38:25 -177.496875 0.000000 BFGS: 204 11:38:25 -177.496875 0.000000 BFGS: 205 11:38:25 -177.496875 0.000000 BFGS: 206 11:38:25 -177.496875 0.000000 BFGS: 207 11:38:25 -177.496875 0.000000 BFGS: 208 11:38:25 -177.496875 0.000000 BFGS: 209 11:38:25 -177.496875 0.000000 BFGS: 210 11:38:25 -177.496875 0.000000 BFGS: 211 11:38:25 -177.496875 0.000000 BFGS: 212 11:38:25 -177.496875 0.000000 BFGS: 213 11:38:25 -177.496875 0.000000 BFGS: 214 11:38:25 -177.496875 0.000000 BFGS: 215 11:38:25 -177.496875 0.000000 BFGS: 216 11:38:25 -177.496875 0.000000 BFGS: 217 11:38:25 -177.496875 0.000000 BFGS: 218 11:38:25 -177.496875 0.000000 BFGS: 219 11:38:25 -177.496875 0.000000 BFGS: 220 11:38:25 -177.496875 0.000000 BFGS: 221 11:38:25 -177.496875 0.000000 BFGS: 222 11:38:25 -177.496875 0.000000 BFGS: 223 11:38:25 -177.496875 0.000000 BFGS: 224 11:38:25 -177.496875 0.000000 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