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_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 11:38:19 -179.222186 0.978226 BFGS: 1 11:38:19 -179.261662 0.944449 BFGS: 2 11:38:19 -179.388758 0.857218 BFGS: 3 11:38:19 -179.504262 0.797443 BFGS: 4 11:38:19 -179.611206 0.733223 BFGS: 5 11:38:19 -179.709936 0.665821 BFGS: 6 11:38:19 -179.800061 0.595883 BFGS: 7 11:38:19 -179.881000 0.523779 BFGS: 8 11:38:19 -179.952168 0.449734 BFGS: 9 11:38:19 -180.013034 0.373885 BFGS: 10 11:38:19 -180.063122 0.305977 BFGS: 11 11:38:19 -180.102005 0.245847 BFGS: 12 11:38:19 -180.129287 0.176714 BFGS: 13 11:38:19 -180.144582 0.097438 BFGS: 14 11:38:19 -180.147969 0.028234 BFGS: 15 11:38:19 -180.148051 0.020272 BFGS: 16 11:38:19 -180.148178 0.007943 BFGS: 17 11:38:19 -180.148182 0.007651 BFGS: 18 11:38:19 -180.148190 0.006124 BFGS: 19 11:38:19 -180.148193 0.005766 BFGS: 20 11:38:19 -180.148202 0.004911 BFGS: 21 11:38:19 -180.148206 0.004390 BFGS: 22 11:38:19 -180.148211 0.005228 BFGS: 23 11:38:19 -180.148215 0.004857 BFGS: 24 11:38:19 -180.148220 0.004337 BFGS: 25 11:38:19 -180.148223 0.002537 BFGS: 26 11:38:19 -180.148224 0.002167 BFGS: 27 11:38:20 -180.148224 0.001374 BFGS: 28 11:38:20 -180.148224 0.000532 BFGS: 29 11:38:20 -180.148225 0.000276 BFGS: 30 11:38:20 -180.148225 0.000283 BFGS: 31 11:38:20 -180.148225 0.000334 BFGS: 32 11:38:20 -180.148225 0.000297 BFGS: 33 11:38:20 -180.148225 0.000148 BFGS: 34 11:38:20 -180.148225 0.000053 BFGS: 35 11:38:20 -180.148225 0.000021 BFGS: 36 11:38:20 -180.148225 0.000007 BFGS: 37 11:38:20 -180.148225 0.000002 BFGS: 38 11:38:20 -180.148225 0.000001 BFGS: 39 11:38:20 -180.148225 0.000001 BFGS: 40 11:38:20 -180.148225 0.000001 BFGS: 41 11:38:20 -180.148225 0.000000 BFGS: 42 11:38:20 -180.148225 0.000000 BFGS: 43 11:38:20 -180.148225 0.000000 BFGS: 44 11:38:20 -180.148225 0.000000 BFGS: 45 11:38:20 -180.148225 0.000000 BFGS: 46 11:38:20 -180.148225 0.000000 BFGS: 47 11:38:20 -180.148225 0.000000 BFGS: 48 11:38:20 -180.148225 0.000000 BFGS: 49 11:38:20 -180.148225 0.000000 BFGS: 50 11:38:20 -180.148225 0.000000 BFGS: 51 11:38:20 -180.148225 0.000000 BFGS: 52 11:38:20 -180.148225 0.000000 BFGS: 53 11:38:20 -180.148225 0.000000 BFGS: 54 11:38:20 -180.148225 0.000000 BFGS: 55 11:38:20 -180.148225 0.000000 BFGS: 56 11:38:20 -180.148225 0.000000 BFGS: 57 11:38:20 -180.148225 0.000000 BFGS: 58 11:38:20 -180.148225 0.000000 BFGS: 59 11:38:20 -180.148225 0.000000 BFGS: 60 11:38:20 -180.148225 0.000000 BFGS: 61 11:38:20 -180.148225 0.000000 BFGS: 62 11:38:20 -180.148225 0.000000 BFGS: 63 11:38:20 -180.148225 0.000000 BFGS: 64 11:38:20 -180.148225 0.000000 BFGS: 65 11:38:20 -180.148225 0.000000 BFGS: 66 11:38:20 -180.148225 0.000000 BFGS: 67 11:38:20 -180.148225 0.000000 BFGS: 68 11:38:20 -180.148225 0.000000 BFGS: 69 11:38:20 -180.148225 0.000000 BFGS: 70 11:38:20 -180.148225 0.000000 BFGS: 71 11:38:20 -180.148225 0.000000 BFGS: 72 11:38:20 -180.148225 0.000000 BFGS: 73 11:38:20 -180.148225 0.000000 BFGS: 74 11:38:20 -180.148225 0.000000 BFGS: 75 11:38:20 -180.148225 0.000000 BFGS: 76 11:38:20 -180.148225 0.000000 BFGS: 77 11:38:20 -180.148225 0.000000 BFGS: 78 11:38:20 -180.148225 0.000000 BFGS: 79 11:38:21 -180.148225 0.000000 BFGS: 80 11:38:21 -180.148225 0.000000 BFGS: 81 11:38:21 -180.148225 0.000000 BFGS: 82 11:38:21 -180.148225 0.000000 BFGS: 83 11:38:21 -180.148225 0.000000 BFGS: 84 11:38:21 -180.148225 0.000000 BFGS: 85 11:38:21 -180.148225 0.000000 BFGS: 86 11:38:21 -180.148225 0.000000 BFGS: 87 11:38:21 -180.148225 0.000000 BFGS: 88 11:38:21 -180.148225 0.000000 BFGS: 89 11:38:21 -180.148225 0.000000 BFGS: 90 11:38:21 -180.148225 0.000000 BFGS: 91 11:38:21 -180.148225 0.000000 BFGS: 92 11:38:21 -180.148225 0.000000 BFGS: 93 11:38:21 -180.148225 0.000000 BFGS: 94 11:38:21 -180.148225 0.000000 BFGS: 95 11:38:21 -180.148225 0.000000 BFGS: 96 11:38:21 -180.148225 0.000000 BFGS: 97 11:38:21 -180.148225 0.000000 BFGS: 98 11:38:21 -180.148225 0.000000 BFGS: 99 11:38:21 -180.148225 0.000000 BFGS: 100 11:38:21 -180.148225 0.000000 BFGS: 101 11:38:21 -180.148225 0.000000 BFGS: 102 11:38:21 -180.148225 0.000000 BFGS: 103 11:38:21 -180.148225 0.000000 BFGS: 104 11:38:21 -180.148225 0.000000 BFGS: 105 11:38:21 -180.148225 0.000000 BFGS: 106 11:38:21 -180.148225 0.000000 BFGS: 107 11:38:21 -180.148225 0.000000 BFGS: 108 11:38:21 -180.148225 0.000000 BFGS: 109 11:38:21 -180.148225 0.000000 BFGS: 110 11:38:21 -180.148225 0.000000 BFGS: 111 11:38:22 -180.148225 0.000000 BFGS: 112 11:38:22 -180.148225 0.000000 BFGS: 113 11:38:22 -180.148225 0.000000 BFGS: 114 11:38:22 -180.148225 0.000000 BFGS: 115 11:38:22 -180.148225 0.000000 BFGS: 116 11:38:22 -180.148225 0.000000 BFGS: 117 11:38:22 -180.148225 0.000000 BFGS: 118 11:38:22 -180.148225 0.000000 BFGS: 119 11:38:22 -180.148225 0.000000 BFGS: 120 11:38:22 -180.148225 0.000000 BFGS: 121 11:38:22 -180.148225 0.000000 BFGS: 122 11:38:22 -180.148225 0.000000 BFGS: 123 11:38:22 -180.148225 0.000000 BFGS: 124 11:38:22 -180.148225 0.000000 BFGS: 125 11:38:22 -180.148225 0.000000 BFGS: 126 11:38:22 -180.148225 0.000000 BFGS: 127 11:38:22 -180.148225 0.000000 BFGS: 128 11:38:22 -180.148225 0.000000 BFGS: 129 11:38:22 -180.148225 0.000000 BFGS: 130 11:38:22 -180.148225 0.000000 BFGS: 131 11:38:22 -180.148225 0.000000 BFGS: 132 11:38:22 -180.148225 0.000000 BFGS: 133 11:38:22 -180.148225 0.000000 BFGS: 134 11:38:22 -180.148225 0.000000 BFGS: 135 11:38:22 -180.148225 0.000000 BFGS: 136 11:38:22 -180.148225 0.000000 BFGS: 137 11:38:22 -180.148225 0.000000 BFGS: 138 11:38:22 -180.148225 0.000000 BFGS: 139 11:38:22 -180.148225 0.000000 BFGS: 140 11:38:22 -180.148225 0.000000 BFGS: 141 11:38:22 -180.148225 0.000000 BFGS: 142 11:38:22 -180.148225 0.000000 BFGS: 143 11:38:22 -180.148225 0.000000 BFGS: 144 11:38:22 -180.148225 0.000000 BFGS: 145 11:38:22 -180.148225 0.000000 BFGS: 146 11:38:23 -180.148225 0.000000 BFGS: 147 11:38:23 -180.148225 0.000000 BFGS: 148 11:38:23 -180.148225 0.000000 BFGS: 149 11:38:23 -180.148225 0.000000 BFGS: 150 11:38:23 -180.148225 0.000000 BFGS: 151 11:38:23 -180.148225 0.000000 BFGS: 152 11:38:23 -180.148225 0.000000 BFGS: 153 11:38:23 -180.148225 0.000000 BFGS: 154 11:38:23 -180.148225 0.000000 BFGS: 155 11:38:23 -180.148225 0.000000 BFGS: 156 11:38:23 -180.148225 0.000000 BFGS: 157 11:38:23 -180.148225 0.000000 BFGS: 158 11:38:23 -180.148225 0.000000 BFGS: 159 11:38:23 -180.148225 0.000000 BFGS: 160 11:38:23 -180.148225 0.000000 BFGS: 161 11:38:23 -180.148225 0.000000 BFGS: 162 11:38:23 -180.148225 0.000000 BFGS: 163 11:38:23 -180.148225 0.000000 BFGS: 164 11:38:23 -180.148225 0.000000 BFGS: 165 11:38:23 -180.148225 0.000000 BFGS: 166 11:38:23 -180.148225 0.000000 BFGS: 167 11:38:23 -180.148225 0.000000 BFGS: 168 11:38:23 -180.148225 0.000000 BFGS: 169 11:38:23 -180.148225 0.000000 BFGS: 170 11:38:23 -180.148225 0.000000 BFGS: 171 11:38:23 -180.148225 0.000000 BFGS: 172 11:38:23 -180.148225 0.000000 BFGS: 173 11:38:23 -180.148225 0.000000 BFGS: 174 11:38:23 -180.148225 0.000000 BFGS: 175 11:38:23 -180.148225 0.000000 BFGS: 176 11:38:23 -180.148225 0.000000 BFGS: 177 11:38:23 -180.148225 0.000000 BFGS: 178 11:38:23 -180.148225 0.000000 BFGS: 179 11:38:23 -180.148225 0.000000 BFGS: 180 11:38:23 -180.148225 0.000000 BFGS: 181 11:38:23 -180.148225 0.000000 BFGS: 182 11:38:23 -180.148225 0.000000 BFGS: 183 11:38:23 -180.148225 0.000000 BFGS: 184 11:38:23 -180.148225 0.000000 BFGS: 185 11:38:23 -180.148225 0.000000 BFGS: 186 11:38:23 -180.148225 0.000000 BFGS: 187 11:38:23 -180.148225 0.000000 BFGS: 188 11:38:23 -180.148225 0.000000 BFGS: 189 11:38:23 -180.148225 0.000000 BFGS: 190 11:38:23 -180.148225 0.000000 BFGS: 191 11:38:23 -180.148225 0.000000 BFGS: 192 11:38:23 -180.148225 0.000000 BFGS: 193 11:38:23 -180.148225 0.000000 BFGS: 194 11:38:23 -180.148225 0.000000 BFGS: 195 11:38:23 -180.148225 0.000000 BFGS: 196 11:38:23 -180.148225 0.000000 BFGS: 197 11:38:23 -180.148225 0.000000 BFGS: 198 11:38:23 -180.148225 0.000000 BFGS: 199 11:38:23 -180.148225 0.000000 BFGS: 200 11:38:23 -180.148225 0.000000 BFGS: 201 11:38:23 -180.148225 0.000000 BFGS: 202 11:38:23 -180.148225 0.000000 BFGS: 203 11:38:23 -180.148225 0.000000 BFGS: 204 11:38:23 -180.148225 0.000000 BFGS: 205 11:38:23 -180.148225 0.000000 BFGS: 206 11:38:23 -180.148225 0.000000 BFGS: 207 11:38:23 -180.148225 0.000000 BFGS: 208 11:38:23 -180.148225 0.000000 BFGS: 209 11:38:23 -180.148225 0.000000 BFGS: 210 11:38:23 -180.148225 0.000000 BFGS: 211 11:38:23 -180.148225 0.000000 BFGS: 212 11:38:23 -180.148225 0.000000 BFGS: 213 11:38:23 -180.148225 0.000000 BFGS: 214 11:38:23 -180.148225 0.000000 BFGS: 215 11:38:23 -180.148225 0.000000 BFGS: 216 11:38:23 -180.148225 0.000000 BFGS: 217 11:38:23 -180.148225 0.000000 BFGS: 218 11:38:23 -180.148225 0.000000 BFGS: 219 11:38:23 -180.148225 0.000000 BFGS: 220 11:38:23 -180.148225 0.000000 BFGS: 221 11:38:23 -180.148225 0.000000 BFGS: 222 11:38:23 -180.148225 0.000000 BFGS: 223 11:38:23 -180.148225 0.000000 BFGS: 224 11:38:23 -180.148225 0.000000 BFGS: 225 11:38:23 -180.148225 0.000000 BFGS: 226 11:38:23 -180.148225 0.000000 BFGS: 227 11:38:23 -180.148225 0.000000 BFGS: 228 11:38:23 -180.148225 0.000000 BFGS: 229 11:38:23 -180.148225 0.000000 BFGS: 230 11:38:23 -180.148225 0.000000 BFGS: 231 11:38:23 -180.148225 0.000000 BFGS: 232 11:38:23 -180.148225 0.000000 BFGS: 233 11:38:23 -180.148225 0.000000 BFGS: 234 11:38:23 -180.148225 0.000000 BFGS: 235 11:38:23 -180.148225 0.000000 BFGS: 236 11:38:23 -180.148225 0.000000 BFGS: 237 11:38:23 -180.148225 0.000000 BFGS: 238 11:38:23 -180.148225 0.000000 BFGS: 239 11:38:23 -180.148225 0.000000 BFGS: 240 11:38:23 -180.148225 0.000000 BFGS: 241 11:38:23 -180.148225 0.000000 BFGS: 242 11:38:23 -180.148225 0.000000 BFGS: 243 11:38:23 -180.148225 0.000000 BFGS: 244 11:38:23 -180.148225 0.000000 BFGS: 245 11:38:23 -180.148225 0.000000 BFGS: 246 11:38:23 -180.148225 0.000000 BFGS: 247 11:38:23 -180.148225 0.000000 BFGS: 248 11:38:23 -180.148225 0.000000 BFGS: 249 11:38:23 -180.148225 0.000000 BFGS: 250 11:38:23 -180.148225 0.000000 BFGS: 251 11:38:23 -180.148225 0.000000 BFGS: 252 11:38:23 -180.148225 0.000000 BFGS: 253 11:38:23 -180.148225 0.000000 BFGS: 254 11:38:23 -180.148225 0.000000 BFGS: 255 11:38:23 -180.148225 0.000000 BFGS: 256 11:38:23 -180.148225 0.000000 BFGS: 257 11:38:23 -180.148225 0.000000 BFGS: 258 11:38:23 -180.148225 0.000000 BFGS: 259 11:38:23 -180.148225 0.000000 BFGS: 260 11:38:23 -180.148225 0.000000 BFGS: 261 11:38:23 -180.148225 0.000000 BFGS: 262 11:38:23 -180.148225 0.000000 BFGS: 263 11:38:23 -180.148225 0.000000 BFGS: 264 11:38:23 -180.148225 0.000000 BFGS: 265 11:38:23 -180.148225 0.000000 BFGS: 266 11:38:24 -180.148225 0.000000 BFGS: 267 11:38:24 -180.148225 0.000000 BFGS: 268 11:38:24 -180.148225 0.000000 BFGS: 269 11:38:24 -180.148225 0.000000 BFGS: 270 11:38:24 -180.148225 0.000000 BFGS: 271 11:38:24 -180.148225 0.000000 BFGS: 272 11:38:24 -180.148225 0.000000 BFGS: 273 11:38:24 -180.148225 0.000000 BFGS: 274 11:38:24 -180.148225 0.000000 BFGS: 275 11:38:24 -180.148225 0.000000 BFGS: 276 11:38:24 -180.148225 0.000000 BFGS: 277 11:38:24 -180.148225 0.000000 BFGS: 278 11:38:24 -180.148225 0.000000 BFGS: 279 11:38:24 -180.148225 0.000000 BFGS: 280 11:38:24 -180.148225 0.000000 BFGS: 281 11:38:24 -180.148225 0.000000 BFGS: 282 11:38:24 -180.148225 0.000000 BFGS: 283 11:38:24 -180.148225 0.000000 BFGS: 284 11:38:24 -180.148225 0.000000 BFGS: 285 11:38:24 -180.148225 0.000000 BFGS: 286 11:38:24 -180.148225 0.000000 BFGS: 287 11:38:24 -180.148225 0.000000 BFGS: 288 11:38:24 -180.148225 0.000000 BFGS: 289 11:38:24 -180.148225 0.000000 Minimization converged after 289 steps. Maximum force component: 1.0201085753891448e-08 eV/Angstrom Maximum stress component: 6.530625529658531e-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 = [[2.39154917e-43 0.00000000e+00 1.25000001e-01] [0.00000000e+00 0.00000000e+00 3.39285715e-01] [0.00000000e+00 3.02445762e-36 5.53571429e-01] [2.83698119e-36 0.00000000e+00 9.82142858e-01] [0.00000000e+00 6.27706378e-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] [1.34951161e-36 0.00000000e+00 9.28571429e-01] [1.49130622e-37 0.00000000e+00 7.14285715e-01] [0.00000000e+00 4.59227225e-36 5.00000001e-01] [4.18748099e-37 0.00000000e+00 2.85714287e-01] [3.70625391e-36 0.00000000e+00 7.14285723e-02] [3.33333333e-01 6.66666667e-01 7.50822737e-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([[3.026135526963825, 1.8095810678221665e-18, 9.897698433739111e-36], [-1.5130677634819125, 2.620710241645281, 1.9851599658568578e-35], [1.1317354147088469e-34, 3.278492110188396e-34, 34.59161035716942]]) forces = [[-1.69315843e-44 -4.90486246e-44 -5.17515630e-09] [-3.33749424e-44 -9.66829206e-44 -1.02010858e-08] [-1.49200001e-31 1.72281321e-31 7.04439174e-10] [ 5.99246846e-45 1.73594113e-44 1.83160420e-09] [ 2.04013295e-44 5.91000307e-44 6.23568752e-09] [ 2.41179520e-44 6.98666087e-44 7.37167705e-09] [-9.85983669e-45 -2.85626803e-44 -3.01366931e-09] [-2.02688660e-44 -5.87163009e-44 -6.19519991e-09] [-1.83647824e-44 -5.32004153e-44 -5.61321478e-09] [ 2.56110761e-44 7.41919974e-44 7.82805198e-09] [ 3.97866669e-31 -3.44562642e-31 -1.73977099e-09] [ 1.19023713e-44 3.44796407e-44 3.63797215e-09] [ 7.15758373e-45 2.07346006e-44 2.18772289e-09] [-3.05693644e-44 -8.85555215e-44 -9.34355793e-09] [ 8.37974970e-45 2.42750584e-44 2.56127919e-09] [ 3.11930965e-44 9.03623935e-44 9.53420232e-09] [ 3.96098044e-45 1.14744515e-44 1.21067778e-09] [-2.24594511e-44 -6.50621448e-44 -6.86475454e-09] [-4.36269202e-45 -1.26381583e-44 -1.33346134e-09] [ 4.09544755e-45 1.18639854e-44 1.25177779e-09] [-2.02064336e-44 -5.85354424e-44 -6.17611740e-09] [-1.78095863e-44 -5.15920836e-44 -5.44351852e-09] [ 1.92353672e-44 5.57223876e-44 5.87930993e-09] [ 2.96966452e-44 8.60273662e-44 9.07681041e-09] [-2.23924871e-44 -6.48681585e-44 -6.84428691e-09] [-1.07036062e-44 -3.10069722e-44 -3.27156835e-09] [ 1.49200001e-31 -1.72281321e-31 5.07831288e-09] [ 2.23321484e-44 6.46933651e-44 6.82584433e-09]] stress = [-1.03383510e-11 -1.03383510e-11 6.53062553e-11 -1.45030519e-33 -4.78928953e-42 1.54285709e-27] energy per atom = -6.4338651632223565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0