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 15:30:38 -180.072668 0.3609 BFGS: 1 15:30:39 -180.076236 0.2135 BFGS: 2 15:30:39 -180.080046 0.1840 BFGS: 3 15:30:39 -180.082253 0.1964 BFGS: 4 15:30:39 -180.088809 0.2006 BFGS: 5 15:30:39 -180.095121 0.2361 BFGS: 6 15:30:39 -180.102188 0.1925 BFGS: 7 15:30:39 -180.106639 0.1271 BFGS: 8 15:30:39 -180.108847 0.0939 BFGS: 9 15:30:40 -180.109628 0.0701 BFGS: 10 15:30:40 -180.109869 0.0371 BFGS: 11 15:30:40 -180.109937 0.0239 BFGS: 12 15:30:40 -180.109957 0.0098 BFGS: 13 15:30:40 -180.109965 0.0058 BFGS: 14 15:30:40 -180.109970 0.0048 BFGS: 15 15:30:40 -180.109974 0.0049 BFGS: 16 15:30:40 -180.109978 0.0047 BFGS: 17 15:30:40 -180.109980 0.0046 BFGS: 18 15:30:40 -180.109983 0.0044 BFGS: 19 15:30:40 -180.109985 0.0042 BFGS: 20 15:30:40 -180.109989 0.0071 BFGS: 21 15:30:40 -180.109995 0.0066 BFGS: 22 15:30:40 -180.109999 0.0037 BFGS: 23 15:30:40 -180.110000 0.0012 BFGS: 24 15:30:40 -180.110000 0.0006 BFGS: 25 15:30:40 -180.110000 0.0005 BFGS: 26 15:30:40 -180.110000 0.0006 BFGS: 27 15:30:40 -180.110000 0.0006 BFGS: 28 15:30:40 -180.110000 0.0004 BFGS: 29 15:30:40 -180.110000 0.0001 BFGS: 30 15:30:40 -180.110000 0.0000 BFGS: 31 15:30:40 -180.110000 0.0000 BFGS: 32 15:30:40 -180.110000 0.0000 BFGS: 33 15:30:40 -180.110000 0.0000 BFGS: 34 15:30:40 -180.110000 0.0000 BFGS: 35 15:30:40 -180.110000 0.0000 BFGS: 36 15:30:40 -180.110000 0.0000 BFGS: 37 15:30:40 -180.110000 0.0000 BFGS: 38 15:30:40 -180.110000 0.0000 BFGS: 39 15:30:40 -180.110000 0.0000 BFGS: 40 15:30:40 -180.110000 0.0000 BFGS: 41 15:30:40 -180.110000 0.0000 BFGS: 42 15:30:40 -180.110000 0.0000 BFGS: 43 15:30:40 -180.110000 0.0000 BFGS: 44 15:30:40 -180.110000 0.0000 BFGS: 45 15:30:40 -180.110000 0.0000 BFGS: 46 15:30:40 -180.110000 0.0000 BFGS: 47 15:30:40 -180.110000 0.0000 BFGS: 48 15:30:40 -180.110000 0.0000 BFGS: 49 15:30:40 -180.110000 0.0000 BFGS: 50 15:30:41 -180.110000 0.0000 BFGS: 51 15:30:41 -180.110000 0.0000 BFGS: 52 15:30:41 -180.110000 0.0000 BFGS: 53 15:30:41 -180.110000 0.0000 BFGS: 54 15:30:41 -180.110000 0.0000 BFGS: 55 15:30:41 -180.110000 0.0000 BFGS: 56 15:30:41 -180.110000 0.0000 BFGS: 57 15:30:41 -180.110000 0.0000 BFGS: 58 15:30:41 -180.110000 0.0000 BFGS: 59 15:30:41 -180.110000 0.0000 BFGS: 60 15:30:41 -180.110000 0.0000 BFGS: 61 15:30:41 -180.110000 0.0000 BFGS: 62 15:30:41 -180.110000 0.0000 BFGS: 63 15:30:41 -180.110000 0.0000 BFGS: 64 15:30:41 -180.110000 0.0000 BFGS: 65 15:30:41 -180.110000 0.0000 BFGS: 66 15:30:41 -180.110000 0.0000 BFGS: 67 15:30:41 -180.110000 0.0000 BFGS: 68 15:30:41 -180.110000 0.0000 BFGS: 69 15:30:41 -180.110000 0.0000 BFGS: 70 15:30:41 -180.110000 0.0000 BFGS: 71 15:30:41 -180.110000 0.0000 BFGS: 72 15:30:41 -180.110000 0.0000 BFGS: 73 15:30:41 -180.110000 0.0000 BFGS: 74 15:30:41 -180.110000 0.0000 BFGS: 75 15:30:41 -180.110000 0.0000 BFGS: 76 15:30:41 -180.110000 0.0000 BFGS: 77 15:30:41 -180.110000 0.0000 BFGS: 78 15:30:41 -180.110000 0.0000 BFGS: 79 15:30:41 -180.110000 0.0000 BFGS: 80 15:30:41 -180.110000 0.0000 BFGS: 81 15:30:41 -180.110000 0.0000 BFGS: 82 15:30:41 -180.110000 0.0000 BFGS: 83 15:30:41 -180.110000 0.0000 BFGS: 84 15:30:41 -180.110000 0.0000 BFGS: 85 15:30:42 -180.110000 0.0000 BFGS: 86 15:30:42 -180.110000 0.0000 BFGS: 87 15:30:42 -180.110000 0.0000 BFGS: 88 15:30:42 -180.110000 0.0000 BFGS: 89 15:30:42 -180.110000 0.0000 BFGS: 90 15:30:42 -180.110000 0.0000 BFGS: 91 15:30:42 -180.110000 0.0000 BFGS: 92 15:30:42 -180.110000 0.0000 BFGS: 93 15:30:42 -180.110000 0.0000 BFGS: 94 15:30:42 -180.110000 0.0000 BFGS: 95 15:30:42 -180.110000 0.0000 BFGS: 96 15:30:42 -180.110000 0.0000 BFGS: 97 15:30:42 -180.110000 0.0000 BFGS: 98 15:30:42 -180.110000 0.0000 BFGS: 99 15:30:42 -180.110000 0.0000 BFGS: 100 15:30:42 -180.110000 0.0000 BFGS: 101 15:30:42 -180.110000 0.0000 BFGS: 102 15:30:42 -180.110000 0.0000 BFGS: 103 15:30:42 -180.110000 0.0000 BFGS: 104 15:30:42 -180.110000 0.0000 BFGS: 105 15:30:42 -180.110000 0.0000 BFGS: 106 15:30:42 -180.110000 0.0000 BFGS: 107 15:30:42 -180.110000 0.0000 BFGS: 108 15:30:42 -180.110000 0.0000 BFGS: 109 15:30:42 -180.110000 0.0000 BFGS: 110 15:30:42 -180.110000 0.0000 BFGS: 111 15:30:42 -180.110000 0.0000 BFGS: 112 15:30:42 -180.110000 0.0000 BFGS: 113 15:30:42 -180.110000 0.0000 BFGS: 114 15:30:42 -180.110000 0.0000 BFGS: 115 15:30:42 -180.110000 0.0000 BFGS: 116 15:30:42 -180.110000 0.0000 BFGS: 117 15:30:42 -180.110000 0.0000 BFGS: 118 15:30:42 -180.110000 0.0000 BFGS: 119 15:30:42 -180.110000 0.0000 BFGS: 120 15:30:42 -180.110000 0.0000 BFGS: 121 15:30:42 -180.110000 0.0000 BFGS: 122 15:30:42 -180.110000 0.0000 BFGS: 123 15:30:42 -180.110000 0.0000 BFGS: 124 15:30:42 -180.110000 0.0000 BFGS: 125 15:30:42 -180.110000 0.0000 BFGS: 126 15:30:42 -180.110000 0.0000 BFGS: 127 15:30:43 -180.110000 0.0000 BFGS: 128 15:30:43 -180.110000 0.0000 BFGS: 129 15:30:43 -180.110000 0.0000 BFGS: 130 15:30:43 -180.110000 0.0000 BFGS: 131 15:30:43 -180.110000 0.0000 BFGS: 132 15:30:43 -180.110000 0.0000 BFGS: 133 15:30:43 -180.110000 0.0000 BFGS: 134 15:30:43 -180.110000 0.0000 BFGS: 135 15:30:43 -180.110000 0.0000 BFGS: 136 15:30:43 -180.110000 0.0000 BFGS: 137 15:30:43 -180.110000 0.0000 BFGS: 138 15:30:43 -180.110000 0.0000 BFGS: 139 15:30:43 -180.110000 0.0000 BFGS: 140 15:30:43 -180.110000 0.0000 BFGS: 141 15:30:43 -180.110000 0.0000 BFGS: 142 15:30:43 -180.110000 0.0000 BFGS: 143 15:30:43 -180.110000 0.0000 BFGS: 144 15:30:43 -180.110000 0.0000 BFGS: 145 15:30:43 -180.110000 0.0000 BFGS: 146 15:30:43 -180.110000 0.0000 BFGS: 147 15:30:43 -180.110000 0.0000 BFGS: 148 15:30:43 -180.110000 0.0000 BFGS: 149 15:30:43 -180.110000 0.0000 BFGS: 150 15:30:44 -180.110000 0.0000 BFGS: 151 15:30:44 -180.110000 0.0000 BFGS: 152 15:30:44 -180.110000 0.0000 BFGS: 153 15:30:44 -180.110000 0.0000 BFGS: 154 15:30:44 -180.110000 0.0000 BFGS: 155 15:30:44 -180.110000 0.0000 BFGS: 156 15:30:44 -180.110000 0.0000 BFGS: 157 15:30:44 -180.110000 0.0000 BFGS: 158 15:30:44 -180.110000 0.0000 BFGS: 159 15:30:44 -180.110000 0.0000 BFGS: 160 15:30:44 -180.110000 0.0000 BFGS: 161 15:30:44 -180.110000 0.0000 BFGS: 162 15:30:44 -180.110000 0.0000 BFGS: 163 15:30:44 -180.110000 0.0000 BFGS: 164 15:30:44 -180.110000 0.0000 BFGS: 165 15:30:44 -180.110000 0.0000 BFGS: 166 15:30:44 -180.110000 0.0000 BFGS: 167 15:30:44 -180.110000 0.0000 BFGS: 168 15:30:44 -180.110000 0.0000 BFGS: 169 15:30:44 -180.110000 0.0000 BFGS: 170 15:30:44 -180.110000 0.0000 BFGS: 171 15:30:44 -180.110000 0.0000 BFGS: 172 15:30:44 -180.110000 0.0000 BFGS: 173 15:30:44 -180.110000 0.0000 BFGS: 174 15:30:44 -180.110000 0.0000 BFGS: 175 15:30:44 -180.110000 0.0000 BFGS: 176 15:30:44 -180.110000 0.0000 BFGS: 177 15:30:44 -180.110000 0.0000 BFGS: 178 15:30:44 -180.110000 0.0000 BFGS: 179 15:30:44 -180.110000 0.0000 BFGS: 180 15:30:44 -180.110000 0.0000 BFGS: 181 15:30:44 -180.110000 0.0000 BFGS: 182 15:30:44 -180.110000 0.0000 BFGS: 183 15:30:44 -180.110000 0.0000 BFGS: 184 15:30:45 -180.110000 0.0000 BFGS: 185 15:30:45 -180.110000 0.0000 BFGS: 186 15:30:45 -180.110000 0.0000 BFGS: 187 15:30:45 -180.110000 0.0000 BFGS: 188 15:30:45 -180.110000 0.0000 BFGS: 189 15:30:45 -180.110000 0.0000 BFGS: 190 15:30:45 -180.110000 0.0000 BFGS: 191 15:30:45 -180.110000 0.0000 BFGS: 192 15:30:45 -180.110000 0.0000 BFGS: 193 15:30:45 -180.110000 0.0000 BFGS: 194 15:30:45 -180.110000 0.0000 BFGS: 195 15:30:45 -180.110000 0.0000 BFGS: 196 15:30:45 -180.110000 0.0000 BFGS: 197 15:30:45 -180.110000 0.0000 BFGS: 198 15:30:45 -180.110000 0.0000 BFGS: 199 15:30:45 -180.110000 0.0000 BFGS: 200 15:30:45 -180.110000 0.0000 BFGS: 201 15:30:45 -180.110000 0.0000 BFGS: 202 15:30:45 -180.110000 0.0000 BFGS: 203 15:30:45 -180.110000 0.0000 BFGS: 204 15:30:45 -180.110000 0.0000 BFGS: 205 15:30:45 -180.110000 0.0000 BFGS: 206 15:30:45 -180.110000 0.0000 BFGS: 207 15:30:45 -180.110000 0.0000 BFGS: 208 15:30:45 -180.110000 0.0000 BFGS: 209 15:30:45 -180.110000 0.0000 BFGS: 210 15:30:45 -180.110000 0.0000 BFGS: 211 15:30:45 -180.110000 0.0000 BFGS: 212 15:30:45 -180.110000 0.0000 BFGS: 213 15:30:45 -180.110000 0.0000 BFGS: 214 15:30:45 -180.110000 0.0000 BFGS: 215 15:30:45 -180.110000 0.0000 BFGS: 216 15:30:45 -180.110000 0.0000 BFGS: 217 15:30:45 -180.110000 0.0000 BFGS: 218 15:30:46 -180.110000 0.0000 BFGS: 219 15:30:46 -180.110000 0.0000 BFGS: 220 15:30:46 -180.110000 0.0000 BFGS: 221 15:30:46 -180.110000 0.0000 BFGS: 222 15:30:46 -180.110000 0.0000 BFGS: 223 15:30:46 -180.110000 0.0000 BFGS: 224 15:30:46 -180.110000 0.0000 BFGS: 225 15:30:46 -180.110000 0.0000 BFGS: 226 15:30:46 -180.110000 0.0000 BFGS: 227 15:30:46 -180.110000 0.0000 BFGS: 228 15:30:46 -180.110000 0.0000 BFGS: 229 15:30:46 -180.110000 0.0000 BFGS: 230 15:30:46 -180.110000 0.0000 BFGS: 231 15:30:46 -180.110000 0.0000 BFGS: 232 15:30:46 -180.110000 0.0000 BFGS: 233 15:30:46 -180.110000 0.0000 BFGS: 234 15:30:46 -180.110000 0.0000 BFGS: 235 15:30:46 -180.110000 0.0000 BFGS: 236 15:30:46 -180.110000 0.0000 BFGS: 237 15:30:46 -180.110000 0.0000 BFGS: 238 15:30:46 -180.110000 0.0000 BFGS: 239 15:30:46 -180.110000 0.0000 BFGS: 240 15:30:46 -180.110000 0.0000 BFGS: 241 15:30:46 -180.110000 0.0000 BFGS: 242 15:30:46 -180.110000 0.0000 BFGS: 243 15:30:46 -180.110000 0.0000 BFGS: 244 15:30:46 -180.110000 0.0000 BFGS: 245 15:30:46 -180.110000 0.0000 BFGS: 246 15:30:46 -180.110000 0.0000 BFGS: 247 15:30:46 -180.110000 0.0000 BFGS: 248 15:30:46 -180.110000 0.0000 BFGS: 249 15:30:46 -180.110000 0.0000 BFGS: 250 15:30:46 -180.110000 0.0000 BFGS: 251 15:30:46 -180.110000 0.0000 BFGS: 252 15:30:46 -180.110000 0.0000 BFGS: 253 15:30:46 -180.110000 0.0000 BFGS: 254 15:30:46 -180.110000 0.0000 BFGS: 255 15:30:46 -180.110000 0.0000 BFGS: 256 15:30:46 -180.110000 0.0000 BFGS: 257 15:30:46 -180.110000 0.0000 BFGS: 258 15:30:46 -180.110000 0.0000 BFGS: 259 15:30:46 -180.110000 0.0000 BFGS: 260 15:30:46 -180.110000 0.0000 BFGS: 261 15:30:46 -180.110000 0.0000 BFGS: 262 15:30:46 -180.110000 0.0000 BFGS: 263 15:30:46 -180.110000 0.0000 BFGS: 264 15:30:46 -180.110000 0.0000 BFGS: 265 15:30:46 -180.110000 0.0000 BFGS: 266 15:30:46 -180.110000 0.0000 BFGS: 267 15:30:46 -180.110000 0.0000 BFGS: 268 15:30:46 -180.110000 0.0000 BFGS: 269 15:30:46 -180.110000 0.0000 BFGS: 270 15:30:46 -180.110000 0.0000 BFGS: 271 15:30:46 -180.110000 0.0000 BFGS: 272 15:30:46 -180.110000 0.0000 BFGS: 273 15:30:46 -180.110000 0.0000 BFGS: 274 15:30:46 -180.110000 0.0000 BFGS: 275 15:30:46 -180.110000 0.0000 BFGS: 276 15:30:46 -180.110000 0.0000 BFGS: 277 15:30:46 -180.110000 0.0000 BFGS: 278 15:30:46 -180.110000 0.0000 BFGS: 279 15:30:46 -180.110000 0.0000 BFGS: 280 15:30:46 -180.110000 0.0000 BFGS: 281 15:30:46 -180.110000 0.0000 BFGS: 282 15:30:46 -180.110000 0.0000 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