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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 11:36:36 -180.072668 0.360925 BFGS: 1 11:36:36 -180.076236 0.213456 BFGS: 2 11:36:36 -180.080046 0.183954 BFGS: 3 11:36:36 -180.082253 0.196419 BFGS: 4 11:36:36 -180.088809 0.200601 BFGS: 5 11:36:36 -180.095121 0.236102 BFGS: 6 11:36:36 -180.102188 0.192519 BFGS: 7 11:36:36 -180.106639 0.127134 BFGS: 8 11:36:36 -180.108847 0.093880 BFGS: 9 11:36:36 -180.109628 0.070149 BFGS: 10 11:36:36 -180.109869 0.037123 BFGS: 11 11:36:36 -180.109937 0.023867 BFGS: 12 11:36:36 -180.109957 0.009820 BFGS: 13 11:36:36 -180.109965 0.005842 BFGS: 14 11:36:36 -180.109970 0.004795 BFGS: 15 11:36:36 -180.109974 0.004865 BFGS: 16 11:36:36 -180.109978 0.004734 BFGS: 17 11:36:36 -180.109980 0.004561 BFGS: 18 11:36:36 -180.109983 0.004449 BFGS: 19 11:36:37 -180.109985 0.004163 BFGS: 20 11:36:37 -180.109989 0.007073 BFGS: 21 11:36:37 -180.109995 0.006595 BFGS: 22 11:36:37 -180.109999 0.003745 BFGS: 23 11:36:37 -180.110000 0.001206 BFGS: 24 11:36:37 -180.110000 0.000568 BFGS: 25 11:36:37 -180.110000 0.000499 BFGS: 26 11:36:37 -180.110000 0.000622 BFGS: 27 11:36:37 -180.110000 0.000620 BFGS: 28 11:36:37 -180.110000 0.000357 BFGS: 29 11:36:37 -180.110000 0.000120 BFGS: 30 11:36:37 -180.110000 0.000037 BFGS: 31 11:36:37 -180.110000 0.000013 BFGS: 32 11:36:37 -180.110000 0.000005 BFGS: 33 11:36:37 -180.110000 0.000003 BFGS: 34 11:36:37 -180.110000 0.000002 BFGS: 35 11:36:37 -180.110000 0.000001 BFGS: 36 11:36:37 -180.110000 0.000001 BFGS: 37 11:36:37 -180.110000 0.000000 BFGS: 38 11:36:37 -180.110000 0.000001 BFGS: 39 11:36:37 -180.110000 0.000000 BFGS: 40 11:36:37 -180.110000 0.000000 BFGS: 41 11:36:37 -180.110000 0.000000 BFGS: 42 11:36:37 -180.110000 0.000000 BFGS: 43 11:36:37 -180.110000 0.000000 BFGS: 44 11:36:37 -180.110000 0.000000 BFGS: 45 11:36:37 -180.110000 0.000000 BFGS: 46 11:36:37 -180.110000 0.000000 BFGS: 47 11:36:37 -180.110000 0.000000 BFGS: 48 11:36:37 -180.110000 0.000000 BFGS: 49 11:36:37 -180.110000 0.000000 BFGS: 50 11:36:37 -180.110000 0.000000 BFGS: 51 11:36:37 -180.110000 0.000000 BFGS: 52 11:36:37 -180.110000 0.000000 BFGS: 53 11:36:37 -180.110000 0.000000 BFGS: 54 11:36:37 -180.110000 0.000000 BFGS: 55 11:36:37 -180.110000 0.000000 BFGS: 56 11:36:37 -180.110000 0.000000 BFGS: 57 11:36:37 -180.110000 0.000000 BFGS: 58 11:36:37 -180.110000 0.000000 BFGS: 59 11:36:37 -180.110000 0.000000 BFGS: 60 11:36:37 -180.110000 0.000000 BFGS: 61 11:36:37 -180.110000 0.000000 BFGS: 62 11:36:37 -180.110000 0.000000 BFGS: 63 11:36:37 -180.110000 0.000000 BFGS: 64 11:36:37 -180.110000 0.000000 BFGS: 65 11:36:37 -180.110000 0.000000 BFGS: 66 11:36:37 -180.110000 0.000000 BFGS: 67 11:36:37 -180.110000 0.000000 BFGS: 68 11:36:37 -180.110000 0.000000 BFGS: 69 11:36:37 -180.110000 0.000000 BFGS: 70 11:36:37 -180.110000 0.000000 BFGS: 71 11:36:37 -180.110000 0.000000 BFGS: 72 11:36:37 -180.110000 0.000000 BFGS: 73 11:36:37 -180.110000 0.000000 BFGS: 74 11:36:37 -180.110000 0.000000 BFGS: 75 11:36:37 -180.110000 0.000000 BFGS: 76 11:36:37 -180.110000 0.000000 BFGS: 77 11:36:37 -180.110000 0.000000 BFGS: 78 11:36:37 -180.110000 0.000000 BFGS: 79 11:36:37 -180.110000 0.000000 BFGS: 80 11:36:37 -180.110000 0.000000 BFGS: 81 11:36:37 -180.110000 0.000000 BFGS: 82 11:36:37 -180.110000 0.000000 BFGS: 83 11:36:37 -180.110000 0.000000 BFGS: 84 11:36:37 -180.110000 0.000000 BFGS: 85 11:36:37 -180.110000 0.000000 BFGS: 86 11:36:37 -180.110000 0.000000 BFGS: 87 11:36:37 -180.110000 0.000000 BFGS: 88 11:36:37 -180.110000 0.000000 BFGS: 89 11:36:37 -180.110000 0.000000 BFGS: 90 11:36:37 -180.110000 0.000000 BFGS: 91 11:36:37 -180.110000 0.000000 BFGS: 92 11:36:37 -180.110000 0.000000 BFGS: 93 11:36:37 -180.110000 0.000000 BFGS: 94 11:36:37 -180.110000 0.000000 BFGS: 95 11:36:37 -180.110000 0.000000 BFGS: 96 11:36:37 -180.110000 0.000000 BFGS: 97 11:36:37 -180.110000 0.000000 BFGS: 98 11:36:37 -180.110000 0.000000 BFGS: 99 11:36:37 -180.110000 0.000000 BFGS: 100 11:36:37 -180.110000 0.000000 BFGS: 101 11:36:37 -180.110000 0.000000 BFGS: 102 11:36:37 -180.110000 0.000000 BFGS: 103 11:36:37 -180.110000 0.000000 BFGS: 104 11:36:37 -180.110000 0.000000 BFGS: 105 11:36:37 -180.110000 0.000000 BFGS: 106 11:36:37 -180.110000 0.000000 BFGS: 107 11:36:37 -180.110000 0.000000 BFGS: 108 11:36:37 -180.110000 0.000000 BFGS: 109 11:36:37 -180.110000 0.000000 BFGS: 110 11:36:37 -180.110000 0.000000 BFGS: 111 11:36:37 -180.110000 0.000000 BFGS: 112 11:36:37 -180.110000 0.000000 BFGS: 113 11:36:37 -180.110000 0.000000 BFGS: 114 11:36:38 -180.110000 0.000000 BFGS: 115 11:36:38 -180.110000 0.000000 BFGS: 116 11:36:38 -180.110000 0.000000 BFGS: 117 11:36:38 -180.110000 0.000000 BFGS: 118 11:36:38 -180.110000 0.000000 BFGS: 119 11:36:38 -180.110000 0.000000 BFGS: 120 11:36:38 -180.110000 0.000000 BFGS: 121 11:36:38 -180.110000 0.000000 BFGS: 122 11:36:38 -180.110000 0.000000 BFGS: 123 11:36:38 -180.110000 0.000000 BFGS: 124 11:36:38 -180.110000 0.000000 BFGS: 125 11:36:38 -180.110000 0.000000 BFGS: 126 11:36:38 -180.110000 0.000000 BFGS: 127 11:36:38 -180.110000 0.000000 BFGS: 128 11:36:38 -180.110000 0.000000 BFGS: 129 11:36:38 -180.110000 0.000000 BFGS: 130 11:36:38 -180.110000 0.000000 BFGS: 131 11:36:38 -180.110000 0.000000 BFGS: 132 11:36:38 -180.110000 0.000000 BFGS: 133 11:36:38 -180.110000 0.000000 BFGS: 134 11:36:38 -180.110000 0.000000 BFGS: 135 11:36:38 -180.110000 0.000000 BFGS: 136 11:36:38 -180.110000 0.000000 BFGS: 137 11:36:38 -180.110000 0.000000 BFGS: 138 11:36:38 -180.110000 0.000000 BFGS: 139 11:36:38 -180.110000 0.000000 BFGS: 140 11:36:38 -180.110000 0.000000 BFGS: 141 11:36:38 -180.110000 0.000000 BFGS: 142 11:36:38 -180.110000 0.000000 BFGS: 143 11:36:38 -180.110000 0.000000 BFGS: 144 11:36:38 -180.110000 0.000000 BFGS: 145 11:36:38 -180.110000 0.000000 BFGS: 146 11:36:38 -180.110000 0.000000 BFGS: 147 11:36:38 -180.110000 0.000000 BFGS: 148 11:36:38 -180.110000 0.000000 BFGS: 149 11:36:38 -180.110000 0.000000 BFGS: 150 11:36:38 -180.110000 0.000000 BFGS: 151 11:36:38 -180.110000 0.000000 BFGS: 152 11:36:38 -180.110000 0.000000 BFGS: 153 11:36:38 -180.110000 0.000000 BFGS: 154 11:36:38 -180.110000 0.000000 BFGS: 155 11:36:38 -180.110000 0.000000 BFGS: 156 11:36:38 -180.110000 0.000000 BFGS: 157 11:36:38 -180.110000 0.000000 BFGS: 158 11:36:38 -180.110000 0.000000 BFGS: 159 11:36:38 -180.110000 0.000000 BFGS: 160 11:36:38 -180.110000 0.000000 BFGS: 161 11:36:38 -180.110000 0.000000 BFGS: 162 11:36:38 -180.110000 0.000000 BFGS: 163 11:36:38 -180.110000 0.000000 BFGS: 164 11:36:38 -180.110000 0.000000 BFGS: 165 11:36:38 -180.110000 0.000000 BFGS: 166 11:36:38 -180.110000 0.000000 BFGS: 167 11:36:38 -180.110000 0.000000 BFGS: 168 11:36:38 -180.110000 0.000000 BFGS: 169 11:36:38 -180.110000 0.000000 BFGS: 170 11:36:38 -180.110000 0.000000 BFGS: 171 11:36:38 -180.110000 0.000000 BFGS: 172 11:36:38 -180.110000 0.000000 BFGS: 173 11:36:38 -180.110000 0.000000 BFGS: 174 11:36:38 -180.110000 0.000000 BFGS: 175 11:36:38 -180.110000 0.000000 BFGS: 176 11:36:38 -180.110000 0.000000 BFGS: 177 11:36:38 -180.110000 0.000000 BFGS: 178 11:36:38 -180.110000 0.000000 BFGS: 179 11:36:38 -180.110000 0.000000 BFGS: 180 11:36:38 -180.110000 0.000000 BFGS: 181 11:36:38 -180.110000 0.000000 BFGS: 182 11:36:38 -180.110000 0.000000 BFGS: 183 11:36:38 -180.110000 0.000000 BFGS: 184 11:36:38 -180.110000 0.000000 BFGS: 185 11:36:38 -180.110000 0.000000 BFGS: 186 11:36:38 -180.110000 0.000000 BFGS: 187 11:36:38 -180.110000 0.000000 BFGS: 188 11:36:38 -180.110000 0.000000 BFGS: 189 11:36:39 -180.110000 0.000000 BFGS: 190 11:36:39 -180.110000 0.000000 BFGS: 191 11:36:39 -180.110000 0.000000 BFGS: 192 11:36:39 -180.110000 0.000000 BFGS: 193 11:36:39 -180.110000 0.000000 BFGS: 194 11:36:39 -180.110000 0.000000 BFGS: 195 11:36:39 -180.110000 0.000000 BFGS: 196 11:36:39 -180.110000 0.000000 BFGS: 197 11:36:39 -180.110000 0.000000 BFGS: 198 11:36:39 -180.110000 0.000000 BFGS: 199 11:36:39 -180.110000 0.000000 BFGS: 200 11:36:39 -180.110000 0.000000 BFGS: 201 11:36:39 -180.110000 0.000000 BFGS: 202 11:36:39 -180.110000 0.000000 BFGS: 203 11:36:39 -180.110000 0.000000 BFGS: 204 11:36:39 -180.110000 0.000000 BFGS: 205 11:36:39 -180.110000 0.000000 BFGS: 206 11:36:39 -180.110000 0.000000 BFGS: 207 11:36:39 -180.110000 0.000000 BFGS: 208 11:36:39 -180.110000 0.000000 BFGS: 209 11:36:39 -180.110000 0.000000 BFGS: 210 11:36:39 -180.110000 0.000000 BFGS: 211 11:36:39 -180.110000 0.000000 BFGS: 212 11:36:39 -180.110000 0.000000 BFGS: 213 11:36:39 -180.110000 0.000000 BFGS: 214 11:36:39 -180.110000 0.000000 BFGS: 215 11:36:39 -180.110000 0.000000 BFGS: 216 11:36:39 -180.110000 0.000000 BFGS: 217 11:36:39 -180.110000 0.000000 BFGS: 218 11:36:39 -180.110000 0.000000 BFGS: 219 11:36:39 -180.110000 0.000000 BFGS: 220 11:36:39 -180.110000 0.000000 BFGS: 221 11:36:39 -180.110000 0.000000 BFGS: 222 11:36:39 -180.110000 0.000000 BFGS: 223 11:36:39 -180.110000 0.000000 BFGS: 224 11:36:39 -180.110000 0.000000 BFGS: 225 11:36:39 -180.110000 0.000000 BFGS: 226 11:36:39 -180.110000 0.000000 BFGS: 227 11:36:39 -180.110000 0.000000 BFGS: 228 11:36:39 -180.110000 0.000000 BFGS: 229 11:36:39 -180.110000 0.000000 BFGS: 230 11:36:39 -180.110000 0.000000 BFGS: 231 11:36:39 -180.110000 0.000000 BFGS: 232 11:36:39 -180.110000 0.000000 BFGS: 233 11:36:39 -180.110000 0.000000 BFGS: 234 11:36:39 -180.110000 0.000000 BFGS: 235 11:36:40 -180.110000 0.000000 BFGS: 236 11:36:40 -180.110000 0.000000 BFGS: 237 11:36:40 -180.110000 0.000000 BFGS: 238 11:36:40 -180.110000 0.000000 BFGS: 239 11:36:40 -180.110000 0.000000 BFGS: 240 11:36:40 -180.110000 0.000000 BFGS: 241 11:36:40 -180.110000 0.000000 BFGS: 242 11:36:40 -180.110000 0.000000 BFGS: 243 11:36:40 -180.110000 0.000000 BFGS: 244 11:36:40 -180.110000 0.000000 BFGS: 245 11:36:40 -180.110000 0.000000 BFGS: 246 11:36:40 -180.110000 0.000000 BFGS: 247 11:36:40 -180.110000 0.000000 BFGS: 248 11:36:40 -180.110000 0.000000 BFGS: 249 11:36:40 -180.110000 0.000000 BFGS: 250 11:36:40 -180.110000 0.000000 BFGS: 251 11:36:40 -180.110000 0.000000 BFGS: 252 11:36:40 -180.110000 0.000000 BFGS: 253 11:36:40 -180.110000 0.000000 BFGS: 254 11:36:40 -180.110000 0.000000 BFGS: 255 11:36:40 -180.110000 0.000000 BFGS: 256 11:36:40 -180.110000 0.000000 BFGS: 257 11:36:40 -180.110000 0.000000 BFGS: 258 11:36:40 -180.110000 0.000000 BFGS: 259 11:36:40 -180.110000 0.000000 BFGS: 260 11:36:40 -180.110000 0.000000 BFGS: 261 11:36:40 -180.110000 0.000000 BFGS: 262 11:36:40 -180.110000 0.000000 BFGS: 263 11:36:40 -180.110000 0.000000 BFGS: 264 11:36:40 -180.110000 0.000000 BFGS: 265 11:36:40 -180.110000 0.000000 BFGS: 266 11:36:40 -180.110000 0.000000 BFGS: 267 11:36:40 -180.110000 0.000000 BFGS: 268 11:36:40 -180.110000 0.000000 BFGS: 269 11:36:40 -180.110000 0.000000 BFGS: 270 11:36:41 -180.110000 0.000000 BFGS: 271 11:36:41 -180.110000 0.000000 BFGS: 272 11:36:41 -180.110000 0.000000 BFGS: 273 11:36:41 -180.110000 0.000000 BFGS: 274 11:36:41 -180.110000 0.000000 BFGS: 275 11:36:41 -180.110000 0.000000 BFGS: 276 11:36:41 -180.110000 0.000000 BFGS: 277 11:36:41 -180.110000 0.000000 BFGS: 278 11:36:41 -180.110000 0.000000 BFGS: 279 11:36:41 -180.110000 0.000000 BFGS: 280 11:36:41 -180.110000 0.000000 BFGS: 281 11:36:41 -180.110000 0.000000 BFGS: 282 11:36:41 -180.110000 0.000000 Minimization converged after 282 steps. Maximum force component: 1.0038739395312746e-08 eV/Angstrom Maximum stress component: 1.034752972205822e-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 = [[1.91323995e-42 0.00000000e+00 1.25000001e-01] [6.97351764e-36 0.00000000e+00 3.39285715e-01] [0.00000000e+00 1.91673901e-35 5.53571429e-01] [3.10562852e-35 0.00000000e+00 9.82142858e-01] [0.00000000e+00 7.96287220e-36 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] [4.78012845e-37 0.00000000e+00 9.28571429e-01] [0.00000000e+00 1.45391805e-36 7.14285715e-01] [0.00000000e+00 2.48982293e-36 5.00000001e-01] [2.03448843e-36 0.00000000e+00 2.85714287e-01] [0.00000000e+00 4.05055989e-36 7.14285723e-02] [3.33333333e-01 6.66666667e-01 7.52361506e-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([[3.0827644885242953, -1.7266102664815323e-18, 4.423845895838924e-36], [-1.5413822442621476, 2.669752360946582, 8.822876086799298e-36], [5.05795563954166e-35, 1.4595922252379267e-34, 35.23893330593895]]) forces = [[ 3.24249651e-30 -2.80808435e-30 -2.35681230e-09] [-8.76660368e-45 -2.52980996e-44 -6.10771989e-09] [-4.05312064e-31 1.87789231e-45 4.53324711e-10] [-2.59399721e-29 2.24646748e-29 4.17436308e-10] [ 2.59399721e-29 -2.24646748e-29 5.83571880e-09] [-2.59399721e-29 2.24646748e-29 7.59395968e-09] [-2.68002442e-45 -7.73384167e-45 -1.86718130e-09] [-1.44089204e-44 -4.15803334e-44 -1.00387394e-08] [-2.77980955e-45 -8.02179517e-45 -1.93670191e-09] [ 8.09959701e-45 2.33732948e-44 5.64301428e-09] [-1.83476329e-45 -5.29464160e-45 -1.27828526e-09] [ 6.86046741e-45 1.97974945e-44 4.77970885e-09] [ 8.10624128e-31 3.04291111e-44 7.34660954e-09] [-2.59399721e-29 2.24646748e-29 -5.85047455e-09] [-3.24249651e-30 2.80808435e-30 1.87793159e-09] [ 8.82922145e-45 2.54787980e-44 6.15134588e-09] [ 3.24249651e-30 -2.80808435e-30 -2.63884092e-09] [-1.03059310e-44 -2.97401913e-44 -7.18017401e-09] [ 1.29699861e-29 -1.12323374e-29 -2.54261212e-09] [-1.29699861e-29 1.12323374e-29 -1.68911596e-09] [-1.20000789e-44 -3.46290540e-44 -8.36049208e-09] [-6.77184756e-45 -1.95417610e-44 -4.71796713e-09] [ 2.59399721e-29 -2.24646748e-29 7.36258632e-09] [ 1.29699861e-29 -1.12323374e-29 5.46516765e-09] [-3.24249651e-30 2.80808435e-30 -3.91154598e-09] [-6.66559776e-45 -1.92351522e-44 -4.64394256e-09] [-3.24249651e-30 2.80808435e-30 4.69765271e-09] [ 1.07594600e-44 3.10489559e-44 7.49614903e-09]] stress = [-1.03475297e-11 -1.03475297e-11 4.04368160e-12 -3.75551530e-43 -1.30094874e-43 -2.23430659e-27] energy per atom = -6.432499999995335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0