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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 13:46:22 -180.072668 0.360925 BFGS: 1 13:46:22 -180.076236 0.213456 BFGS: 2 13:46:22 -180.080046 0.183954 BFGS: 3 13:46:22 -180.082253 0.196419 BFGS: 4 13:46:22 -180.088809 0.200601 BFGS: 5 13:46:22 -180.095121 0.236102 BFGS: 6 13:46:22 -180.102188 0.192519 BFGS: 7 13:46:22 -180.106639 0.127134 BFGS: 8 13:46:22 -180.108847 0.093880 BFGS: 9 13:46:22 -180.109628 0.070149 BFGS: 10 13:46:22 -180.109869 0.037123 BFGS: 11 13:46:22 -180.109937 0.023867 BFGS: 12 13:46:22 -180.109957 0.009820 BFGS: 13 13:46:22 -180.109965 0.005842 BFGS: 14 13:46:22 -180.109970 0.004795 BFGS: 15 13:46:22 -180.109974 0.004865 BFGS: 16 13:46:22 -180.109978 0.004734 BFGS: 17 13:46:22 -180.109980 0.004561 BFGS: 18 13:46:22 -180.109983 0.004449 BFGS: 19 13:46:22 -180.109985 0.004163 BFGS: 20 13:46:22 -180.109989 0.007073 BFGS: 21 13:46:22 -180.109995 0.006595 BFGS: 22 13:46:22 -180.109999 0.003745 BFGS: 23 13:46:22 -180.110000 0.001206 BFGS: 24 13:46:22 -180.110000 0.000568 BFGS: 25 13:46:22 -180.110000 0.000499 BFGS: 26 13:46:22 -180.110000 0.000622 BFGS: 27 13:46:22 -180.110000 0.000620 BFGS: 28 13:46:22 -180.110000 0.000357 BFGS: 29 13:46:22 -180.110000 0.000120 BFGS: 30 13:46:22 -180.110000 0.000037 BFGS: 31 13:46:22 -180.110000 0.000013 BFGS: 32 13:46:22 -180.110000 0.000005 BFGS: 33 13:46:22 -180.110000 0.000003 BFGS: 34 13:46:22 -180.110000 0.000002 BFGS: 35 13:46:22 -180.110000 0.000001 BFGS: 36 13:46:22 -180.110000 0.000001 BFGS: 37 13:46:22 -180.110000 0.000000 BFGS: 38 13:46:22 -180.110000 0.000001 BFGS: 39 13:46:22 -180.110000 0.000000 BFGS: 40 13:46:22 -180.110000 0.000000 BFGS: 41 13:46:22 -180.110000 0.000000 BFGS: 42 13:46:22 -180.110000 0.000000 BFGS: 43 13:46:22 -180.110000 0.000000 BFGS: 44 13:46:22 -180.110000 0.000000 BFGS: 45 13:46:22 -180.110000 0.000000 BFGS: 46 13:46:22 -180.110000 0.000000 BFGS: 47 13:46:22 -180.110000 0.000000 BFGS: 48 13:46:22 -180.110000 0.000000 BFGS: 49 13:46:22 -180.110000 0.000000 BFGS: 50 13:46:22 -180.110000 0.000000 BFGS: 51 13:46:22 -180.110000 0.000000 BFGS: 52 13:46:22 -180.110000 0.000000 BFGS: 53 13:46:22 -180.110000 0.000000 BFGS: 54 13:46:22 -180.110000 0.000000 BFGS: 55 13:46:22 -180.110000 0.000000 BFGS: 56 13:46:22 -180.110000 0.000000 BFGS: 57 13:46:22 -180.110000 0.000000 BFGS: 58 13:46:22 -180.110000 0.000000 BFGS: 59 13:46:22 -180.110000 0.000000 BFGS: 60 13:46:22 -180.110000 0.000000 BFGS: 61 13:46:22 -180.110000 0.000000 BFGS: 62 13:46:22 -180.110000 0.000000 BFGS: 63 13:46:22 -180.110000 0.000000 BFGS: 64 13:46:22 -180.110000 0.000000 BFGS: 65 13:46:22 -180.110000 0.000000 BFGS: 66 13:46:22 -180.110000 0.000000 BFGS: 67 13:46:22 -180.110000 0.000000 BFGS: 68 13:46:22 -180.110000 0.000000 BFGS: 69 13:46:22 -180.110000 0.000000 BFGS: 70 13:46:22 -180.110000 0.000000 BFGS: 71 13:46:22 -180.110000 0.000000 BFGS: 72 13:46:22 -180.110000 0.000000 BFGS: 73 13:46:22 -180.110000 0.000000 BFGS: 74 13:46:22 -180.110000 0.000000 BFGS: 75 13:46:22 -180.110000 0.000000 BFGS: 76 13:46:22 -180.110000 0.000000 BFGS: 77 13:46:22 -180.110000 0.000000 BFGS: 78 13:46:22 -180.110000 0.000000 BFGS: 79 13:46:22 -180.110000 0.000000 BFGS: 80 13:46:22 -180.110000 0.000000 BFGS: 81 13:46:22 -180.110000 0.000000 BFGS: 82 13:46:22 -180.110000 0.000000 BFGS: 83 13:46:22 -180.110000 0.000000 BFGS: 84 13:46:22 -180.110000 0.000000 BFGS: 85 13:46:22 -180.110000 0.000000 BFGS: 86 13:46:22 -180.110000 0.000000 BFGS: 87 13:46:22 -180.110000 0.000000 BFGS: 88 13:46:22 -180.110000 0.000000 BFGS: 89 13:46:22 -180.110000 0.000000 BFGS: 90 13:46:22 -180.110000 0.000000 BFGS: 91 13:46:22 -180.110000 0.000000 BFGS: 92 13:46:22 -180.110000 0.000000 BFGS: 93 13:46:22 -180.110000 0.000000 BFGS: 94 13:46:22 -180.110000 0.000000 BFGS: 95 13:46:22 -180.110000 0.000000 BFGS: 96 13:46:22 -180.110000 0.000000 BFGS: 97 13:46:22 -180.110000 0.000000 BFGS: 98 13:46:22 -180.110000 0.000000 BFGS: 99 13:46:22 -180.110000 0.000000 BFGS: 100 13:46:22 -180.110000 0.000000 BFGS: 101 13:46:22 -180.110000 0.000000 BFGS: 102 13:46:22 -180.110000 0.000000 BFGS: 103 13:46:22 -180.110000 0.000000 BFGS: 104 13:46:22 -180.110000 0.000000 BFGS: 105 13:46:22 -180.110000 0.000000 BFGS: 106 13:46:22 -180.110000 0.000000 BFGS: 107 13:46:22 -180.110000 0.000000 BFGS: 108 13:46:22 -180.110000 0.000000 BFGS: 109 13:46:22 -180.110000 0.000000 BFGS: 110 13:46:22 -180.110000 0.000000 BFGS: 111 13:46:22 -180.110000 0.000000 BFGS: 112 13:46:22 -180.110000 0.000000 BFGS: 113 13:46:22 -180.110000 0.000000 BFGS: 114 13:46:22 -180.110000 0.000000 BFGS: 115 13:46:22 -180.110000 0.000000 BFGS: 116 13:46:22 -180.110000 0.000000 BFGS: 117 13:46:22 -180.110000 0.000000 BFGS: 118 13:46:22 -180.110000 0.000000 BFGS: 119 13:46:22 -180.110000 0.000000 BFGS: 120 13:46:22 -180.110000 0.000000 BFGS: 121 13:46:22 -180.110000 0.000000 BFGS: 122 13:46:22 -180.110000 0.000000 BFGS: 123 13:46:22 -180.110000 0.000000 BFGS: 124 13:46:22 -180.110000 0.000000 BFGS: 125 13:46:22 -180.110000 0.000000 BFGS: 126 13:46:22 -180.110000 0.000000 BFGS: 127 13:46:22 -180.110000 0.000000 BFGS: 128 13:46:22 -180.110000 0.000000 BFGS: 129 13:46:22 -180.110000 0.000000 BFGS: 130 13:46:22 -180.110000 0.000000 BFGS: 131 13:46:22 -180.110000 0.000000 BFGS: 132 13:46:22 -180.110000 0.000000 BFGS: 133 13:46:22 -180.110000 0.000000 BFGS: 134 13:46:23 -180.110000 0.000000 BFGS: 135 13:46:23 -180.110000 0.000000 BFGS: 136 13:46:23 -180.110000 0.000000 BFGS: 137 13:46:23 -180.110000 0.000000 BFGS: 138 13:46:23 -180.110000 0.000000 BFGS: 139 13:46:23 -180.110000 0.000000 BFGS: 140 13:46:23 -180.110000 0.000000 BFGS: 141 13:46:23 -180.110000 0.000000 BFGS: 142 13:46:23 -180.110000 0.000000 BFGS: 143 13:46:23 -180.110000 0.000000 BFGS: 144 13:46:23 -180.110000 0.000000 BFGS: 145 13:46:23 -180.110000 0.000000 BFGS: 146 13:46:23 -180.110000 0.000000 BFGS: 147 13:46:23 -180.110000 0.000000 BFGS: 148 13:46:23 -180.110000 0.000000 BFGS: 149 13:46:23 -180.110000 0.000000 BFGS: 150 13:46:23 -180.110000 0.000000 BFGS: 151 13:46:23 -180.110000 0.000000 BFGS: 152 13:46:23 -180.110000 0.000000 BFGS: 153 13:46:23 -180.110000 0.000000 BFGS: 154 13:46:23 -180.110000 0.000000 BFGS: 155 13:46:23 -180.110000 0.000000 BFGS: 156 13:46:23 -180.110000 0.000000 BFGS: 157 13:46:23 -180.110000 0.000000 BFGS: 158 13:46:23 -180.110000 0.000000 BFGS: 159 13:46:23 -180.110000 0.000000 BFGS: 160 13:46:23 -180.110000 0.000000 BFGS: 161 13:46:23 -180.110000 0.000000 BFGS: 162 13:46:23 -180.110000 0.000000 BFGS: 163 13:46:23 -180.110000 0.000000 BFGS: 164 13:46:23 -180.110000 0.000000 BFGS: 165 13:46:23 -180.110000 0.000000 BFGS: 166 13:46:23 -180.110000 0.000000 BFGS: 167 13:46:23 -180.110000 0.000000 BFGS: 168 13:46:23 -180.110000 0.000000 BFGS: 169 13:46:23 -180.110000 0.000000 BFGS: 170 13:46:23 -180.110000 0.000000 BFGS: 171 13:46:23 -180.110000 0.000000 BFGS: 172 13:46:23 -180.110000 0.000000 BFGS: 173 13:46:23 -180.110000 0.000000 BFGS: 174 13:46:23 -180.110000 0.000000 BFGS: 175 13:46:23 -180.110000 0.000000 BFGS: 176 13:46:23 -180.110000 0.000000 BFGS: 177 13:46:23 -180.110000 0.000000 BFGS: 178 13:46:23 -180.110000 0.000000 BFGS: 179 13:46:23 -180.110000 0.000000 BFGS: 180 13:46:23 -180.110000 0.000000 BFGS: 181 13:46:23 -180.110000 0.000000 BFGS: 182 13:46:23 -180.110000 0.000000 BFGS: 183 13:46:23 -180.110000 0.000000 BFGS: 184 13:46:23 -180.110000 0.000000 BFGS: 185 13:46:23 -180.110000 0.000000 BFGS: 186 13:46:23 -180.110000 0.000000 BFGS: 187 13:46:23 -180.110000 0.000000 BFGS: 188 13:46:23 -180.110000 0.000000 BFGS: 189 13:46:23 -180.110000 0.000000 BFGS: 190 13:46:23 -180.110000 0.000000 BFGS: 191 13:46:23 -180.110000 0.000000 BFGS: 192 13:46:23 -180.110000 0.000000 BFGS: 193 13:46:23 -180.110000 0.000000 BFGS: 194 13:46:23 -180.110000 0.000000 BFGS: 195 13:46:23 -180.110000 0.000000 BFGS: 196 13:46:23 -180.110000 0.000000 BFGS: 197 13:46:23 -180.110000 0.000000 BFGS: 198 13:46:23 -180.110000 0.000000 BFGS: 199 13:46:23 -180.110000 0.000000 BFGS: 200 13:46:23 -180.110000 0.000000 BFGS: 201 13:46:23 -180.110000 0.000000 BFGS: 202 13:46:23 -180.110000 0.000000 BFGS: 203 13:46:23 -180.110000 0.000000 BFGS: 204 13:46:23 -180.110000 0.000000 BFGS: 205 13:46:23 -180.110000 0.000000 BFGS: 206 13:46:23 -180.110000 0.000000 BFGS: 207 13:46:23 -180.110000 0.000000 BFGS: 208 13:46:23 -180.110000 0.000000 BFGS: 209 13:46:23 -180.110000 0.000000 BFGS: 210 13:46:23 -180.110000 0.000000 BFGS: 211 13:46:23 -180.110000 0.000000 BFGS: 212 13:46:23 -180.110000 0.000000 BFGS: 213 13:46:23 -180.110000 0.000000 BFGS: 214 13:46:23 -180.110000 0.000000 BFGS: 215 13:46:23 -180.110000 0.000000 BFGS: 216 13:46:23 -180.110000 0.000000 BFGS: 217 13:46:23 -180.110000 0.000000 BFGS: 218 13:46:23 -180.110000 0.000000 BFGS: 219 13:46:23 -180.110000 0.000000 BFGS: 220 13:46:23 -180.110000 0.000000 BFGS: 221 13:46:23 -180.110000 0.000000 BFGS: 222 13:46:23 -180.110000 0.000000 BFGS: 223 13:46:23 -180.110000 0.000000 BFGS: 224 13:46:23 -180.110000 0.000000 BFGS: 225 13:46:23 -180.110000 0.000000 BFGS: 226 13:46:23 -180.110000 0.000000 BFGS: 227 13:46:23 -180.110000 0.000000 BFGS: 228 13:46:23 -180.110000 0.000000 BFGS: 229 13:46:23 -180.110000 0.000000 BFGS: 230 13:46:23 -180.110000 0.000000 BFGS: 231 13:46:23 -180.110000 0.000000 BFGS: 232 13:46:23 -180.110000 0.000000 BFGS: 233 13:46:23 -180.110000 0.000000 BFGS: 234 13:46:23 -180.110000 0.000000 BFGS: 235 13:46:23 -180.110000 0.000000 BFGS: 236 13:46:23 -180.110000 0.000000 BFGS: 237 13:46:23 -180.110000 0.000000 BFGS: 238 13:46:23 -180.110000 0.000000 BFGS: 239 13:46:23 -180.110000 0.000000 BFGS: 240 13:46:23 -180.110000 0.000000 BFGS: 241 13:46:23 -180.110000 0.000000 BFGS: 242 13:46:23 -180.110000 0.000000 BFGS: 243 13:46:23 -180.110000 0.000000 BFGS: 244 13:46:23 -180.110000 0.000000 BFGS: 245 13:46:23 -180.110000 0.000000 BFGS: 246 13:46:23 -180.110000 0.000000 BFGS: 247 13:46:23 -180.110000 0.000000 BFGS: 248 13:46:23 -180.110000 0.000000 BFGS: 249 13:46:23 -180.110000 0.000000 BFGS: 250 13:46:23 -180.110000 0.000000 BFGS: 251 13:46:23 -180.110000 0.000000 BFGS: 252 13:46:23 -180.110000 0.000000 BFGS: 253 13:46:23 -180.110000 0.000000 BFGS: 254 13:46:23 -180.110000 0.000000 BFGS: 255 13:46:23 -180.110000 0.000000 BFGS: 256 13:46:23 -180.110000 0.000000 BFGS: 257 13:46:23 -180.110000 0.000000 BFGS: 258 13:46:23 -180.110000 0.000000 BFGS: 259 13:46:23 -180.110000 0.000000 BFGS: 260 13:46:23 -180.110000 0.000000 BFGS: 261 13:46:23 -180.110000 0.000000 BFGS: 262 13:46:23 -180.110000 0.000000 BFGS: 263 13:46:23 -180.110000 0.000000 BFGS: 264 13:46:23 -180.110000 0.000000 BFGS: 265 13:46:23 -180.110000 0.000000 BFGS: 266 13:46:23 -180.110000 0.000000 BFGS: 267 13:46:23 -180.110000 0.000000 BFGS: 268 13:46:23 -180.110000 0.000000 BFGS: 269 13:46:23 -180.110000 0.000000 BFGS: 270 13:46:23 -180.110000 0.000000 BFGS: 271 13:46:23 -180.110000 0.000000 BFGS: 272 13:46:23 -180.110000 0.000000 BFGS: 273 13:46:23 -180.110000 0.000000 BFGS: 274 13:46:23 -180.110000 0.000000 BFGS: 275 13:46:23 -180.110000 0.000000 BFGS: 276 13:46:23 -180.110000 0.000000 BFGS: 277 13:46:23 -180.110000 0.000000 BFGS: 278 13:46:23 -180.110000 0.000000 BFGS: 279 13:46:23 -180.110000 0.000000 BFGS: 280 13:46:23 -180.110000 0.000000 BFGS: 281 13:46:23 -180.110000 0.000000 BFGS: 282 13:46:23 -180.110000 0.000000 Minimization converged after 282 steps. Maximum force component: 1.003866789694996e-08 eV/Angstrom Maximum stress component: 1.0348801127264982e-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 8.02470810e-36 1.25000001e-01] [0.00000000e+00 0.00000000e+00 3.39285715e-01] [0.00000000e+00 2.38233216e-35 5.53571429e-01] [1.93907936e-36 0.00000000e+00 9.82142858e-01] [0.00000000e+00 1.41534418e-35 7.67857143e-01] [3.33333333e-01 6.66666667e-01 8.39285715e-01] [3.33333333e-01 6.66666667e-01 5.35714294e-02] [3.33333333e-01 6.66666667e-01 2.67857144e-01] [3.33333333e-01 6.66666667e-01 4.10714287e-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 9.10714286e-01] [6.66666667e-01 3.33333333e-01 1.96428572e-01] [0.00000000e+00 1.76708020e-36 9.28571429e-01] [2.28215680e-36 0.00000000e+00 7.14285715e-01] [1.34019749e-36 0.00000000e+00 5.00000001e-01] [0.00000000e+00 7.96988949e-36 2.85714287e-01] [1.78822078e-36 0.00000000e+00 7.14285723e-02] [3.33333333e-01 6.66666667e-01 7.52360840e-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 6.42857143e-01] [3.33333333e-01 6.66666667e-01 7.85714286e-01] [6.66666667e-01 3.33333333e-01 1.42857144e-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([[3.082764488524293, 6.47463746616254e-19, -6.390778422128615e-35], [-1.5413822442621465, 2.669752360946579, -1.2778655230074376e-34], [-7.306826613329707e-34, -2.110050532358219e-33, 35.23893330593892]]) forces = [[ 4.88614235e-44 1.41101025e-43 -2.35645997e-09] [ 1.26638222e-43 3.65703282e-43 -6.10743361e-09] [-9.38645424e-45 -2.71060117e-44 4.52684390e-10] [-8.65223698e-45 -2.49857540e-44 4.17274992e-10] [-1.21001405e-43 -3.49425396e-43 5.83558452e-09] [-1.57456000e-43 -4.54698235e-43 7.59369528e-09] [ 3.87129144e-44 1.11794367e-43 -1.86702365e-09] [ 2.08152742e-43 6.01099255e-43 -1.00386679e-08] [ 4.01519942e-44 1.15950112e-43 -1.93642674e-09] [-1.17008668e-43 -3.37895252e-43 5.64302516e-09] [ 2.65086604e-44 7.65511706e-44 -1.27844407e-09] [-9.91031955e-44 -2.86188193e-43 4.77949058e-09] [-1.52334953e-43 -4.39909780e-43 7.34672045e-09] [ 1.21309134e-43 3.50314052e-43 -5.85042553e-09] [-3.89367181e-44 -1.12440663e-43 1.87781712e-09] [-1.27551523e-43 -3.68340694e-43 6.15147977e-09] [ 5.47074344e-44 1.57983017e-43 -2.63839794e-09] [ 1.48886394e-43 4.29951102e-43 -7.18040538e-09] [ 5.27279499e-44 1.52266702e-43 -2.54293253e-09] [ 2.59399721e-29 -2.24646748e-29 -1.68906711e-09] [ 1.73355407e-43 5.00612219e-43 -8.36048253e-09] [ 9.78346326e-44 2.82524863e-43 -4.71831108e-09] [-1.52662640e-43 -4.40856067e-43 7.36252392e-09] [-1.13326047e-43 -3.27260654e-43 5.46542189e-09] [ 8.11097386e-44 2.34227054e-43 -3.91171273e-09] [ 9.62927003e-44 2.78072102e-43 -4.64394767e-09] [-9.74168873e-44 -2.81318506e-43 4.69816430e-09] [ 2.59399721e-29 -2.24646748e-29 7.49625628e-09]] stress = [-1.03488011e-11 -1.03488011e-11 4.04358325e-12 5.42501657e-42 1.87928096e-42 -6.90347156e-27] energy per atom = -6.432499999995337 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0