element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 17:44:14 -13.553405 7.9436 BFGS: 1 17:44:14 -15.325970 7.4587 BFGS: 2 17:44:14 -16.414832 7.2234 BFGS: 3 17:44:14 -17.490990 6.9961 BFGS: 4 17:44:14 -18.534195 6.7740 BFGS: 5 17:44:14 -19.544148 6.5570 BFGS: 6 17:44:14 -20.521544 6.3449 BFGS: 7 17:44:14 -21.467118 6.1376 BFGS: 8 17:44:14 -22.381597 5.9351 BFGS: 9 17:44:14 -23.265693 5.7371 BFGS: 10 17:44:14 -24.120103 5.5437 BFGS: 11 17:44:14 -24.945511 5.3548 BFGS: 12 17:44:14 -25.742585 5.1701 BFGS: 13 17:44:14 -26.511982 4.9898 BFGS: 14 17:44:14 -27.254343 4.8136 BFGS: 15 17:44:14 -27.970297 4.6415 BFGS: 16 17:44:14 -28.660459 4.4734 BFGS: 17 17:44:14 -29.325433 4.3092 BFGS: 18 17:44:14 -29.965811 4.1488 BFGS: 19 17:44:14 -30.582169 3.9923 BFGS: 20 17:44:14 -31.175076 3.8394 BFGS: 21 17:44:14 -31.745085 3.6901 BFGS: 22 17:44:14 -32.292740 3.5444 BFGS: 23 17:44:14 -32.818574 3.4021 BFGS: 24 17:44:14 -33.323108 3.2632 BFGS: 25 17:44:14 -33.806852 3.1276 BFGS: 26 17:44:14 -34.270305 2.9953 BFGS: 27 17:44:14 -34.713958 2.8662 BFGS: 28 17:44:14 -35.138288 2.7402 BFGS: 29 17:44:14 -35.543766 2.6172 BFGS: 30 17:44:14 -35.930851 2.4973 BFGS: 31 17:44:14 -36.299992 2.3803 BFGS: 32 17:44:14 -36.651630 2.2661 BFGS: 33 17:44:14 -88.861477 4.1716 BFGS: 34 17:44:14 -37.173746 2.1160 BFGS: 35 17:44:14 -37.323956 2.0490 BFGS: 36 17:44:14 -37.457503 2.2348 BFGS: 37 17:44:14 -37.613229 2.5401 BFGS: 38 17:44:14 -37.791284 2.7121 BFGS: 39 17:44:14 -37.986057 2.7963 BFGS: 40 17:44:14 -38.192252 2.8185 BFGS: 41 17:44:14 -38.405349 2.7943 BFGS: 42 17:44:14 -87.752891 2.2840 BFGS: 43 17:44:14 -87.984017 2.2471 BFGS: 44 17:44:14 -38.387034 2.4054 BFGS: 45 17:44:14 -88.155552 2.2136 BFGS: 46 17:44:14 -88.210540 2.2630 BFGS: 47 17:44:14 -88.398909 2.4643 BFGS: 48 17:44:14 -38.142172 1.7436 BFGS: 49 17:44:14 -38.221974 1.8303 BFGS: 50 17:44:14 -88.305480 2.3528 BFGS: 51 17:44:14 -88.417099 2.4545 BFGS: 52 17:44:14 -38.120282 1.7501 BFGS: 53 17:44:14 -38.202437 1.8495 BFGS: 54 17:44:14 -88.318532 2.3617 BFGS: 55 17:44:14 -38.274519 1.9578 BFGS: 56 17:44:15 -88.386912 2.4215 BFGS: 57 17:44:15 -88.415128 2.4440 BFGS: 58 17:44:15 -38.115947 1.7498 BFGS: 59 17:44:15 -38.199516 1.8696 BFGS: 60 17:44:15 -88.312053 2.3658 BFGS: 61 17:44:15 -38.274769 1.9639 BFGS: 62 17:44:15 -88.383796 2.4200 BFGS: 63 17:44:15 -88.413563 2.4408 BFGS: 64 17:44:15 -38.112074 1.7709 BFGS: 65 17:44:15 -38.197282 1.8800 BFGS: 66 17:44:15 -88.307516 2.3712 BFGS: 67 17:44:15 -38.275011 1.9651 BFGS: 68 17:44:15 -88.381518 2.4208 BFGS: 69 17:44:15 -88.412375 2.4402 BFGS: 70 17:44:15 -38.108606 1.7883 BFGS: 71 17:44:15 -38.195379 1.8866 BFGS: 72 17:44:15 -88.304023 2.3765 BFGS: 73 17:44:15 -38.275169 1.9647 BFGS: 74 17:44:15 -88.379770 2.4224 BFGS: 75 17:44:15 -88.411483 2.4406 BFGS: 76 17:44:15 -38.105448 1.8017 BFGS: 77 17:44:15 -38.193665 1.8914 BFGS: 78 17:44:15 -88.301196 2.3814 BFGS: 79 17:44:15 -38.275234 1.9636 BFGS: 80 17:44:15 -88.378393 2.4242 BFGS: 81 17:44:15 -88.410822 2.4413 BFGS: 82 17:44:15 -38.102532 1.8128 BFGS: 83 17:44:15 -38.192075 1.8952 BFGS: 84 17:44:15 -88.298836 2.3860 BFGS: 85 17:44:15 -38.275218 1.9623 BFGS: 86 17:44:15 -88.377292 2.4261 BFGS: 87 17:44:15 -88.410343 2.4423 BFGS: 88 17:44:15 -38.099807 1.8222 BFGS: 89 17:44:15 -38.190572 1.8985 BFGS: 90 17:44:15 -88.296828 2.3902 BFGS: 91 17:44:15 -38.275131 1.9611 BFGS: 92 17:44:15 -88.376406 2.4279 BFGS: 93 17:44:15 -88.410010 2.4432 BFGS: 94 17:44:15 -38.097240 1.8306 BFGS: 95 17:44:15 -38.189138 1.9013 BFGS: 96 17:44:15 -88.295096 2.3940 BFGS: 97 17:44:15 -38.274987 1.9598 BFGS: 98 17:44:15 -88.375691 2.4297 BFGS: 99 17:44:15 -88.409793 2.4442 BFGS: 100 17:44:15 -38.094806 1.8381 BFGS: 101 17:44:15 -38.187759 1.9039 BFGS: 102 17:44:15 -88.293585 2.3976 BFGS: 103 17:44:15 -38.274795 1.9587 BFGS: 104 17:44:15 -88.375113 2.4314 BFGS: 105 17:44:15 -88.409671 2.4452 BFGS: 106 17:44:15 -38.092485 1.8450 BFGS: 107 17:44:15 -38.186427 1.9064 BFGS: 108 17:44:15 -88.292256 2.4008 BFGS: 109 17:44:15 -38.274565 1.9576 BFGS: 110 17:44:15 -88.374648 2.4329 BFGS: 111 17:44:15 -88.409627 2.4461 BFGS: 112 17:44:15 -38.090264 1.8513 BFGS: 113 17:44:15 -38.185138 1.9086 BFGS: 114 17:44:15 -88.291079 2.4039 BFGS: 115 17:44:15 -38.274303 1.9566 BFGS: 116 17:44:15 -88.374277 2.4344 BFGS: 117 17:44:15 -88.409646 2.4469 BFGS: 118 17:44:15 -38.088133 1.8572 BFGS: 119 17:44:15 -38.183887 1.9108 BFGS: 120 17:44:15 -88.290030 2.4067 BFGS: 121 17:44:15 -38.274015 1.9557 BFGS: 122 17:44:15 -88.373985 2.4358 BFGS: 123 17:44:15 -88.409719 2.4478 BFGS: 124 17:44:15 -38.086081 1.8627 BFGS: 125 17:44:15 -38.182671 1.9128 BFGS: 126 17:44:15 -88.289089 2.4094 BFGS: 127 17:44:15 -38.273708 1.9548 BFGS: 128 17:44:15 -88.373758 2.4371 BFGS: 129 17:44:15 -88.409835 2.4486 BFGS: 130 17:44:15 -38.084103 1.8680 BFGS: 131 17:44:15 -38.181489 1.9147 BFGS: 132 17:44:15 -88.288242 2.4119 BFGS: 133 17:44:15 -38.273385 1.9541 BFGS: 134 17:44:15 -88.373586 2.4384 BFGS: 135 17:44:16 -88.409987 2.4493 BFGS: 136 17:44:16 -38.082193 1.8729 BFGS: 137 17:44:16 -38.180338 1.9166 BFGS: 138 17:44:16 -88.287475 2.4143 BFGS: 139 17:44:16 -38.273049 1.9534 BFGS: 140 17:44:16 -88.373460 2.4395 BFGS: 141 17:44:16 -88.410168 2.4500 BFGS: 142 17:44:16 -38.080345 1.8776 BFGS: 143 17:44:16 -38.179217 1.9184 BFGS: 144 17:44:16 -88.286777 2.4165 BFGS: 145 17:44:16 -38.272705 1.9527 BFGS: 146 17:44:16 -88.373373 2.4407 BFGS: 147 17:44:16 -88.410372 2.4507 BFGS: 148 17:44:16 -38.078556 1.8821 BFGS: 149 17:44:16 -38.178125 1.9202 BFGS: 150 17:44:16 -88.286139 2.4186 BFGS: 151 17:44:16 -38.272355 1.9521 BFGS: 152 17:44:16 -88.373318 2.4417 BFGS: 153 17:44:16 -88.410595 2.4513 BFGS: 154 17:44:16 -38.076823 1.8864 BFGS: 155 17:44:16 -38.177062 1.9218 BFGS: 156 17:44:16 -88.285553 2.4207 BFGS: 157 17:44:16 -38.272001 1.9515 BFGS: 158 17:44:16 -88.373291 2.4427 BFGS: 159 17:44:16 -88.410833 2.4519 BFGS: 160 17:44:16 -38.075142 1.8905 BFGS: 161 17:44:16 -38.176027 1.9235 BFGS: 162 17:44:16 -88.285013 2.4226 BFGS: 163 17:44:16 -38.271646 1.9510 BFGS: 164 17:44:16 -88.373287 2.4437 BFGS: 165 17:44:16 -88.411082 2.4525 BFGS: 166 17:44:16 -38.073512 1.8945 BFGS: 167 17:44:16 -38.175019 1.9250 BFGS: 168 17:44:16 -88.284512 2.4244 BFGS: 169 17:44:16 -38.271291 1.9505 BFGS: 170 17:44:16 -88.373301 2.4446 BFGS: 171 17:44:16 -88.411339 2.4530 BFGS: 172 17:44:16 -38.071929 1.8983 BFGS: 173 17:44:16 -38.174037 1.9266 BFGS: 174 17:44:16 -88.284045 2.4262 BFGS: 175 17:44:16 -38.270937 1.9501 BFGS: 176 17:44:16 -88.373330 2.4455 BFGS: 177 17:44:16 -88.411601 2.4536 BFGS: 178 17:44:16 -38.070392 1.9019 BFGS: 179 17:44:16 -38.173082 1.9281 BFGS: 180 17:44:16 -88.283608 2.4279 BFGS: 181 17:44:16 -38.270587 1.9497 BFGS: 182 17:44:16 -88.373371 2.4464 BFGS: 183 17:44:16 -88.411867 2.4541 BFGS: 184 17:44:16 -38.068900 1.9055 BFGS: 185 17:44:16 -38.172151 1.9295 BFGS: 186 17:44:16 -88.283197 2.4295 BFGS: 187 17:44:16 -38.270241 1.9493 BFGS: 188 17:44:16 -88.373422 2.4472 BFGS: 189 17:44:16 -88.412134 2.4546 BFGS: 190 17:44:16 -38.067449 1.9089 BFGS: 191 17:44:16 -38.171246 1.9309 BFGS: 192 17:44:16 -88.282809 2.4311 BFGS: 193 17:44:16 -38.269899 1.9489 BFGS: 194 17:44:16 -88.373479 2.4480 BFGS: 195 17:44:16 -88.412401 2.4550 BFGS: 196 17:44:16 -38.066040 1.9122 BFGS: 197 17:44:16 -38.170366 1.9323 BFGS: 198 17:44:16 -88.282440 2.4326 BFGS: 199 17:44:16 -38.269564 1.9485 BFGS: 200 17:44:16 -88.373542 2.4487 BFGS: 201 17:44:16 -88.412666 2.4555 BFGS: 202 17:44:16 -38.064670 1.9154 BFGS: 203 17:44:16 -38.169510 1.9336 BFGS: 204 17:44:16 -88.282088 2.4340 BFGS: 205 17:44:16 -38.269236 1.9482 BFGS: 206 17:44:16 -88.373608 2.4495 BFGS: 207 17:44:16 -88.412927 2.4559 BFGS: 208 17:44:16 -38.063338 1.9185 BFGS: 209 17:44:16 -38.168677 1.9349 BFGS: 210 17:44:16 -88.281750 2.4354 BFGS: 211 17:44:16 -38.268915 1.9479 BFGS: 212 17:44:16 -88.373677 2.4502 BFGS: 213 17:44:16 -88.413184 2.4563 BFGS: 214 17:44:16 -38.062044 1.9215 BFGS: 215 17:44:16 -38.167868 1.9362 BFGS: 216 17:44:17 -88.281425 2.4368 BFGS: 217 17:44:17 -38.268602 1.9476 BFGS: 218 17:44:17 -88.373745 2.4508 BFGS: 219 17:44:17 -88.413435 2.4567 BFGS: 220 17:44:17 -38.060785 1.9244 BFGS: 221 17:44:17 -38.167082 1.9374 BFGS: 222 17:44:17 -88.281110 2.4381 BFGS: 223 17:44:17 -38.268297 1.9473 BFGS: 224 17:44:17 -88.373813 2.4515 BFGS: 225 17:44:17 -88.413681 2.4571 BFGS: 226 17:44:17 -38.059562 1.9273 BFGS: 227 17:44:17 -38.166319 1.9386 BFGS: 228 17:44:17 -88.280805 2.4393 BFGS: 229 17:44:17 -38.268001 1.9470 BFGS: 230 17:44:17 -88.373879 2.4521 BFGS: 231 17:44:17 -88.413919 2.4575 BFGS: 232 17:44:17 -38.058372 1.9300 BFGS: 233 17:44:17 -38.165578 1.9398 BFGS: 234 17:44:17 -88.280506 2.4406 BFGS: 235 17:44:17 -38.267714 1.9468 BFGS: 236 17:44:17 -88.373943 2.4528 BFGS: 237 17:44:17 -88.414151 2.4578 BFGS: 238 17:44:17 -38.057215 1.9327 BFGS: 239 17:44:17 -38.164858 1.9410 BFGS: 240 17:44:17 -88.280214 2.4418 BFGS: 241 17:44:17 -38.267437 1.9465 BFGS: 242 17:44:17 -88.374003 2.4534 BFGS: 243 17:44:17 -88.414374 2.4582 BFGS: 244 17:44:17 -38.056090 1.9353 BFGS: 245 17:44:17 -38.164160 1.9421 BFGS: 246 17:44:17 -88.279927 2.4429 BFGS: 247 17:44:17 -38.267168 1.9463 BFGS: 248 17:44:17 -88.374060 2.4540 BFGS: 249 17:44:17 -88.414588 2.4585 BFGS: 250 17:44:17 -38.054996 1.9379 BFGS: 251 17:44:17 -38.163483 1.9432 BFGS: 252 17:44:17 -88.279644 2.4441 BFGS: 253 17:44:17 -38.266909 1.9460 BFGS: 254 17:44:17 -88.374112 2.4545 BFGS: 255 17:44:17 -88.414794 2.4589 BFGS: 256 17:44:17 -38.053933 1.9403 BFGS: 257 17:44:17 -38.162826 1.9442 BFGS: 258 17:44:17 -88.279364 2.4452 BFGS: 259 17:44:17 -38.266660 1.9458 BFGS: 260 17:44:17 -88.374158 2.4551 BFGS: 261 17:44:17 -88.414991 2.4592 BFGS: 262 17:44:17 -38.052899 1.9427 BFGS: 263 17:44:17 -38.162189 1.9453 BFGS: 264 17:44:17 -88.279087 2.4462 BFGS: 265 17:44:17 -38.266421 1.9456 BFGS: 266 17:44:17 -88.374200 2.4556 BFGS: 267 17:44:17 -88.415179 2.4595 BFGS: 268 17:44:17 -38.051894 1.9451 BFGS: 269 17:44:17 -38.161571 1.9463 BFGS: 270 17:44:17 -88.278811 2.4473 BFGS: 271 17:44:17 -38.266191 1.9454 BFGS: 272 17:44:17 -88.374236 2.4562 BFGS: 273 17:44:17 -88.415358 2.4598 BFGS: 274 17:44:17 -38.050916 1.9474 BFGS: 275 17:44:17 -38.160973 1.9472 BFGS: 276 17:44:17 -88.278537 2.4483 BFGS: 277 17:44:17 -38.265971 1.9451 BFGS: 278 17:44:17 -88.374265 2.4567 BFGS: 279 17:44:17 -88.415527 2.4601 BFGS: 280 17:44:17 -38.049966 1.9496 BFGS: 281 17:44:17 -38.160394 1.9482 BFGS: 282 17:44:17 -88.278263 2.4493 BFGS: 283 17:44:17 -38.265760 1.9449 BFGS: 284 17:44:17 -88.374289 2.4572 BFGS: 285 17:44:17 -88.415686 2.4604 BFGS: 286 17:44:17 -38.049042 1.9518 BFGS: 287 17:44:17 -38.159833 1.9491 BFGS: 288 17:44:17 -88.277989 2.4502 BFGS: 289 17:44:17 -38.265559 1.9447 BFGS: 290 17:44:17 -88.374306 2.4577 BFGS: 291 17:44:17 -88.415836 2.4607 BFGS: 292 17:44:17 -38.048143 1.9539 BFGS: 293 17:44:17 -38.159289 1.9501 BFGS: 294 17:44:17 -88.277715 2.4512 BFGS: 295 17:44:18 -38.265367 1.9445 BFGS: 296 17:44:18 -88.374317 2.4581 BFGS: 297 17:44:18 -88.415976 2.4610 BFGS: 298 17:44:18 -38.047270 1.9560 BFGS: 299 17:44:18 -38.158764 1.9509 BFGS: 300 17:44:18 -88.277441 2.4521 BFGS: 301 17:44:18 -38.265185 1.9443 BFGS: 302 17:44:18 -88.374321 2.4586 BFGS: 303 17:44:18 -88.416107 2.4613 BFGS: 304 17:44:18 -38.046421 1.9580 BFGS: 305 17:44:18 -38.158255 1.9518 BFGS: 306 17:44:18 -88.277166 2.4530 BFGS: 307 17:44:18 -38.265012 1.9441 BFGS: 308 17:44:18 -88.374319 2.4591 BFGS: 309 17:44:18 -88.416229 2.4615 BFGS: 310 17:44:18 -38.045595 1.9600 BFGS: 311 17:44:18 -38.157763 1.9527 BFGS: 312 17:44:18 -88.276890 2.4539 BFGS: 313 17:44:18 -38.264848 1.9439 BFGS: 314 17:44:18 -88.374310 2.4595 BFGS: 315 17:44:18 -88.416341 2.4618 BFGS: 316 17:44:18 -38.044792 1.9619 BFGS: 317 17:44:18 -38.157287 1.9535 BFGS: 318 17:44:18 -88.276613 2.4548 BFGS: 319 17:44:18 -38.264693 1.9437 BFGS: 320 17:44:18 -88.374294 2.4600 BFGS: 321 17:44:18 -88.416444 2.4621 BFGS: 322 17:44:18 -38.044012 1.9638 BFGS: 323 17:44:18 -38.156826 1.9543 BFGS: 324 17:44:18 -88.276334 2.4556 BFGS: 325 17:44:18 -38.264546 1.9435 BFGS: 326 17:44:18 -88.374272 2.4604 BFGS: 327 17:44:18 -88.416537 2.4623 BFGS: 328 17:44:18 -38.043254 1.9656 BFGS: 329 17:44:18 -38.156382 1.9551 BFGS: 330 17:44:18 -88.276054 2.4565 BFGS: 331 17:44:18 -38.264408 1.9434 BFGS: 332 17:44:18 -88.374243 2.4608 BFGS: 333 17:44:18 -88.416622 2.4626 BFGS: 334 17:44:18 -38.042516 1.9674 BFGS: 335 17:44:18 -38.155952 1.9558 BFGS: 336 17:44:18 -88.275772 2.4573 BFGS: 337 17:44:18 -38.264279 1.9432 BFGS: 338 17:44:18 -88.374208 2.4613 BFGS: 339 17:44:18 -88.416699 2.4628 BFGS: 340 17:44:18 -38.041799 1.9692 BFGS: 341 17:44:18 -38.155536 1.9566 BFGS: 342 17:44:18 -88.275489 2.4581 BFGS: 343 17:44:18 -38.264158 1.9430 BFGS: 344 17:44:18 -88.374167 2.4617 BFGS: 345 17:44:18 -88.416766 2.4631 BFGS: 346 17:44:18 -38.041102 1.9709 BFGS: 347 17:44:18 -38.155135 1.9573 BFGS: 348 17:44:18 -88.275204 2.4589 BFGS: 349 17:44:18 -38.264044 1.9428 BFGS: 350 17:44:18 -88.374120 2.4621 BFGS: 351 17:44:18 -88.416826 2.4633 BFGS: 352 17:44:18 -38.040425 1.9726 BFGS: 353 17:44:18 -38.154747 1.9580 BFGS: 354 17:44:18 -88.274918 2.4596 BFGS: 355 17:44:18 -38.263939 1.9426 BFGS: 356 17:44:18 -88.374066 2.4625 BFGS: 357 17:44:18 -88.416877 2.4636 BFGS: 358 17:44:18 -38.039766 1.9742 BFGS: 359 17:44:18 -38.154373 1.9587 BFGS: 360 17:44:18 -88.274630 2.4604 BFGS: 361 17:44:18 -38.263841 1.9424 BFGS: 362 17:44:18 -88.374007 2.4629 BFGS: 363 17:44:18 -88.416920 2.4638 BFGS: 364 17:44:18 -38.039125 1.9758 BFGS: 365 17:44:18 -38.154012 1.9594 BFGS: 366 17:44:18 -88.274340 2.4611 BFGS: 367 17:44:18 -38.263750 1.9422 BFGS: 368 17:44:18 -88.373941 2.4633 BFGS: 369 17:44:18 -88.416955 2.4640 BFGS: 370 17:44:18 -38.038503 1.9774 BFGS: 371 17:44:18 -38.153663 1.9601 BFGS: 372 17:44:18 -88.274049 2.4619 BFGS: 373 17:44:19 -38.263667 1.9420 BFGS: 374 17:44:19 -88.373870 2.4636 BFGS: 375 17:44:19 -88.416983 2.4642 BFGS: 376 17:44:19 -38.037897 1.9790 BFGS: 377 17:44:19 -38.153327 1.9607 BFGS: 378 17:44:19 -88.273756 2.4626 BFGS: 379 17:44:19 -38.263591 1.9419 BFGS: 380 17:44:19 -88.373794 2.4640 BFGS: 381 17:44:19 -88.417004 2.4645 BFGS: 382 17:44:19 -38.037308 1.9805 BFGS: 383 17:44:19 -38.153003 1.9614 BFGS: 384 17:44:19 -88.273461 2.4633 BFGS: 385 17:44:19 -38.263521 1.9417 BFGS: 386 17:44:19 -88.373713 2.4644 BFGS: 387 17:44:19 -88.417017 2.4647 BFGS: 388 17:44:19 -38.036736 1.9819 BFGS: 389 17:44:19 -38.152690 1.9620 BFGS: 390 17:44:19 -88.273166 2.4640 BFGS: 391 17:44:19 -38.263458 1.9415 BFGS: 392 17:44:19 -88.373626 2.4647 BFGS: 393 17:44:19 -88.417024 2.4649 BFGS: 394 17:44:19 -38.036179 1.9834 BFGS: 395 17:44:19 -38.152388 1.9626 BFGS: 396 17:44:19 -88.272868 2.4647 BFGS: 397 17:44:19 -38.263401 1.9413 BFGS: 398 17:44:19 -88.373534 2.4651 BFGS: 399 17:44:19 -88.417024 2.4651 BFGS: 400 17:44:19 -38.035638 1.9848 BFGS: 401 17:44:19 -38.152097 1.9632 BFGS: 402 17:44:19 -88.272570 2.4653 BFGS: 403 17:44:19 -38.263350 1.9411 BFGS: 404 17:44:19 -88.373438 2.4654 BFGS: 405 17:44:19 -88.417017 2.4653 BFGS: 406 17:44:19 -38.035112 1.9862 BFGS: 407 17:44:19 -38.151816 1.9637 BFGS: 408 17:44:19 -88.272270 2.4660 BFGS: 409 17:44:19 -38.263305 1.9409 BFGS: 410 17:44:19 -88.373337 2.4658 BFGS: 411 17:44:19 -88.417005 2.4656 BFGS: 412 17:44:19 -38.034600 1.9875 BFGS: 413 17:44:19 -38.151546 1.9643 BFGS: 414 17:44:19 -88.271970 2.4666 BFGS: 415 17:44:19 -38.263266 1.9408 BFGS: 416 17:44:19 -88.373232 2.4661 BFGS: 417 17:44:19 -88.416986 2.4658 BFGS: 418 17:44:19 -38.034102 1.9889 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2.4879 BFGS: 8809 17:46:05 -88.416643 2.4795 BFGS: 8810 17:46:05 -38.002430 2.0690 BFGS: 8811 17:46:05 -38.134862 1.9972 BFGS: 8812 17:46:05 -88.253451 2.5071 BFGS: 8813 17:46:05 -38.260810 1.9283 BFGS: 8814 17:46:05 -88.366919 2.4880 BFGS: 8815 17:46:05 -88.415974 2.4796 BFGS: 8816 17:46:05 -38.002974 2.0688 BFGS: 8817 17:46:05 -38.135384 1.9970 BFGS: 8818 17:46:05 -88.252785 2.5072 BFGS: 8819 17:46:05 -38.261310 1.9280 BFGS: 8820 17:46:05 -88.366276 2.4881 BFGS: 8821 17:46:05 -88.415336 2.4796 BFGS: 8822 17:46:05 -38.003493 2.0685 BFGS: 8823 17:46:05 -38.135881 1.9968 BFGS: 8824 17:46:05 -88.252150 2.5073 BFGS: 8825 17:46:05 -38.261786 1.9278 BFGS: 8826 17:46:05 -88.365663 2.4882 BFGS: 8827 17:46:05 -88.414730 2.4797 BFGS: 8828 17:46:05 -38.003985 2.0683 BFGS: 8829 17:46:05 -38.136354 1.9966 BFGS: 8830 17:46:06 -88.251545 2.5074 BFGS: 8831 17:46:06 -38.262240 1.9276 BFGS: 8832 17:46:06 -88.365080 2.4882 BFGS: 8833 17:46:06 -88.414152 2.4798 BFGS: 8834 17:46:06 -38.004454 2.0681 BFGS: 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9675 17:46:16 -38.131075 1.9991 BFGS: 9676 17:46:16 -88.258256 2.5064 BFGS: 9677 17:46:16 -38.257191 1.9301 BFGS: 9678 17:46:16 -88.371561 2.4873 BFGS: 9679 17:46:16 -88.420577 2.4789 BFGS: 9680 17:46:16 -37.999209 2.0705 BFGS: 9681 17:46:16 -38.131783 1.9987 BFGS: 9682 17:46:16 -88.257358 2.5065 BFGS: 9683 17:46:16 -38.257868 1.9298 BFGS: 9684 17:46:16 -88.370694 2.4874 BFGS: 9685 17:46:16 -88.419717 2.4790 BFGS: 9686 17:46:16 -37.999914 2.0702 BFGS: 9687 17:46:16 -38.132457 1.9984 BFGS: 9688 17:46:16 -88.256504 2.5067 BFGS: 9689 17:46:16 -38.258511 1.9294 BFGS: 9690 17:46:16 -88.369868 2.4875 BFGS: 9691 17:46:16 -88.418899 2.4791 BFGS: 9692 17:46:16 -38.000583 2.0699 BFGS: 9693 17:46:16 -38.133097 1.9981 BFGS: 9694 17:46:16 -88.255690 2.5068 BFGS: 9695 17:46:16 -38.259123 1.9291 BFGS: 9696 17:46:16 -88.369083 2.4877 BFGS: 9697 17:46:16 -88.418120 2.4792 BFGS: 9698 17:46:16 -38.001220 2.0696 BFGS: 9699 17:46:16 -38.133706 1.9978 BFGS: 9700 17:46:16 -88.254916 2.5069 BFGS: 9701 17:46:16 -38.259706 1.9288 BFGS: 9702 17:46:16 -88.368334 2.4878 BFGS: 9703 17:46:16 -88.417378 2.4793 BFGS: 9704 17:46:16 -38.001825 2.0693 BFGS: 9705 17:46:16 -38.134286 1.9975 BFGS: 9706 17:46:17 -88.254177 2.5070 BFGS: 9707 17:46:17 -38.260261 1.9286 BFGS: 9708 17:46:17 -88.367622 2.4879 BFGS: 9709 17:46:17 -88.416672 2.4795 BFGS: 9710 17:46:17 -38.002401 2.0690 BFGS: 9711 17:46:17 -38.134837 1.9973 BFGS: 9712 17:46:17 -88.253475 2.5071 BFGS: 9713 17:46:17 -38.260789 1.9283 BFGS: 9714 17:46:17 -88.366944 2.4880 BFGS: 9715 17:46:17 -88.416000 2.4796 BFGS: 9716 17:46:17 -38.002948 2.0688 BFGS: 9717 17:46:17 -38.135361 1.9970 BFGS: 9718 17:46:17 -88.252805 2.5072 BFGS: 9719 17:46:17 -38.261291 1.9280 BFGS: 9720 17:46:17 -88.366298 2.4881 BFGS: 9721 17:46:17 -88.415360 2.4796 BFGS: 9722 17:46:17 -38.003469 2.0686 BFGS: 9723 17:46:17 -38.135860 1.9968 BFGS: 9724 17:46:17 -88.252167 2.5073 BFGS: 9725 17:46:17 -38.261770 1.9278 BFGS: 9726 17:46:17 -88.365683 2.4882 BFGS: 9727 17:46:17 -88.414750 2.4797 BFGS: 9728 17:46:17 -38.003964 2.0683 BFGS: 9729 17:46:17 -38.136335 1.9966 BFGS: 9730 17:46:17 -88.251559 2.5074 BFGS: 9731 17:46:17 -38.262225 1.9276 BFGS: 9732 17:46:17 -88.365097 2.4882 BFGS: 9733 17:46:17 -88.414170 2.4798 BFGS: 9734 17:46:17 -38.004435 2.0681 BFGS: 9735 17:46:17 -38.136787 1.9964 BFGS: 9736 17:46:17 -88.250981 2.5075 BFGS: 9737 17:46:17 -38.262659 1.9274 BFGS: 9738 17:46:17 -88.364539 2.4883 BFGS: 9739 17:46:17 -88.413617 2.4799 BFGS: 9740 17:46:17 -38.004884 2.0679 BFGS: 9741 17:46:17 -38.137218 1.9962 BFGS: 9742 17:46:17 -88.250429 2.5076 BFGS: 9743 17:46:17 -38.263072 1.9272 BFGS: 9744 17:46:17 -88.364007 2.4884 BFGS: 9745 17:46:17 -88.413091 2.4800 BFGS: 9746 17:46:17 -38.005310 2.0678 BFGS: 9747 17:46:17 -38.137627 1.9960 BFGS: 9748 17:46:17 -88.249904 2.5076 BFGS: 9749 17:46:17 -38.263465 1.9270 BFGS: 9750 17:46:17 -88.363501 2.4885 BFGS: 9751 17:46:17 -88.412589 2.4800 BFGS: 9752 17:46:17 -38.005716 2.0676 BFGS: 9753 17:46:17 -38.138017 1.9958 BFGS: 9754 17:46:17 -88.249403 2.5077 BFGS: 9755 17:46:17 -38.263839 1.9268 BFGS: 9756 17:46:17 -88.363019 2.4885 BFGS: 9757 17:46:17 -88.412112 2.4801 BFGS: 9758 17:46:17 -38.006103 2.0674 BFGS: 9759 17:46:17 -38.138388 1.9956 BFGS: 9760 17:46:17 -88.248926 2.5078 BFGS: 9761 17:46:17 -38.264196 1.9267 BFGS: 9762 17:46:17 -88.362560 2.4886 BFGS: 9763 17:46:17 -88.411657 2.4802 BFGS: 9764 17:46:17 -38.006471 2.0673 BFGS: 9765 17:46:17 -38.138742 1.9955 BFGS: 9766 17:46:17 -88.248472 2.5079 BFGS: 9767 17:46:17 -38.264536 1.9265 BFGS: 9768 17:46:17 -88.362122 2.4887 BFGS: 9769 17:46:17 -88.411224 2.4802 BFGS: 9770 17:46:17 -38.006821 2.0671 BFGS: 9771 17:46:17 -38.139078 1.9953 BFGS: 9772 17:46:17 -88.248039 2.5079 BFGS: 9773 17:46:17 -38.264859 1.9263 BFGS: 9774 17:46:17 -88.361705 2.4887 BFGS: 9775 17:46:17 -88.410811 2.4803 BFGS: 9776 17:46:17 -38.007154 2.0670 BFGS: 9777 17:46:17 -38.139399 1.9952 BFGS: 9778 17:46:17 -88.247626 2.5080 BFGS: 9779 17:46:17 -38.265167 1.9262 BFGS: 9780 17:46:17 -88.361308 2.4888 BFGS: 9781 17:46:17 -88.410418 2.4803 BFGS: 9782 17:46:17 -38.007472 2.0669 BFGS: 9783 17:46:17 -38.139704 1.9951 BFGS: 9784 17:46:17 -88.247233 2.5080 BFGS: 9785 17:46:17 -38.265461 1.9261 BFGS: 9786 17:46:18 -88.360930 2.4888 BFGS: 9787 17:46:18 -88.410044 2.4804 BFGS: 9788 17:46:18 -38.007774 2.0668 BFGS: 9789 17:46:18 -38.139995 1.9950 BFGS: 9790 17:46:18 -88.246858 2.5081 BFGS: 9791 17:46:18 -38.265740 1.9259 BFGS: 9792 17:46:18 -88.360569 2.4889 BFGS: 9793 17:46:18 -88.409687 2.4804 BFGS: 9794 17:46:18 -38.008062 2.0667 BFGS: 9795 17:46:18 -38.140272 1.9948 BFGS: 9796 17:46:18 -88.246501 2.5081 BFGS: 9797 17:46:18 -38.266006 1.9258 BFGS: 9798 17:46:18 -88.360226 2.4889 BFGS: 9799 17:46:18 -88.409347 2.4805 BFGS: 9800 17:46:18 -38.008336 2.0666 BFGS: 9801 17:46:18 -38.140535 1.9947 BFGS: 9802 17:46:18 -88.246161 2.5082 BFGS: 9803 17:46:18 -38.266260 1.9257 BFGS: 9804 17:46:18 -88.359898 2.4890 BFGS: 9805 17:46:18 -88.409023 2.4805 BFGS: 9806 17:46:18 -38.008597 2.0665 BFGS: 9807 17:46:18 -38.140786 1.9946 BFGS: 9808 17:46:18 -88.245837 2.5082 BFGS: 9809 17:46:18 -38.266502 1.9256 BFGS: 9810 17:46:18 -88.359587 2.4890 BFGS: 9811 17:46:18 -88.408714 2.4805 BFGS: 9812 17:46:18 -38.008845 2.0664 BFGS: 9813 17:46:18 -38.141026 1.9945 BFGS: 9814 17:46:18 -88.245528 2.5083 BFGS: 9815 17:46:18 -38.266732 1.9255 BFGS: 9816 17:46:18 -88.359289 2.4890 BFGS: 9817 17:46:18 -88.408420 2.4806 BFGS: 9818 17:46:18 -38.009082 2.0663 BFGS: 9819 17:46:18 -38.141254 1.9944 BFGS: 9820 17:46:18 -88.245233 2.5083 BFGS: 9821 17:46:18 -38.266952 1.9254 BFGS: 9822 17:46:18 -88.359006 2.4891 BFGS: 9823 17:46:18 -88.408140 2.4806 BFGS: 9824 17:46:18 -38.009307 2.0662 BFGS: 9825 17:46:18 -38.141471 1.9943 BFGS: 9826 17:46:18 -88.244953 2.5083 BFGS: 9827 17:46:18 -38.267161 1.9253 BFGS: 9828 17:46:18 -88.358736 2.4891 BFGS: 9829 17:46:18 -88.407873 2.4807 BFGS: 9830 17:46:18 -38.009522 2.0661 BFGS: 9831 17:46:18 -38.141678 1.9943 BFGS: 9832 17:46:18 -88.244685 2.5084 BFGS: 9833 17:46:18 -38.267360 1.9252 BFGS: 9834 17:46:18 -88.358479 2.4891 BFGS: 9835 17:46:18 -88.407618 2.4807 BFGS: 9836 17:46:18 -38.009727 2.0660 BFGS: 9837 17:46:18 -38.141875 1.9942 BFGS: 9838 17:46:18 -88.244430 2.5084 BFGS: 9839 17:46:18 -38.267550 1.9251 BFGS: 9840 17:46:18 -88.358234 2.4892 BFGS: 9841 17:46:18 -88.407376 2.4807 BFGS: 9842 17:46:18 -38.009922 2.0660 BFGS: 9843 17:46:18 -38.142062 1.9941 BFGS: 9844 17:46:18 -88.244187 2.5084 BFGS: 9845 17:46:18 -38.267731 1.9251 BFGS: 9846 17:46:18 -88.358000 2.4892 BFGS: 9847 17:46:18 -88.407145 2.4807 BFGS: 9848 17:46:18 -38.010108 2.0659 BFGS: 9849 17:46:18 -38.142241 1.9940 BFGS: 9850 17:46:18 -88.243956 2.5085 BFGS: 9851 17:46:18 -38.267903 1.9250 BFGS: 9852 17:46:18 -88.357778 2.4892 BFGS: 9853 17:46:18 -88.406924 2.4808 BFGS: 9854 17:46:18 -38.010285 2.0658 BFGS: 9855 17:46:18 -38.142412 1.9940 BFGS: 9856 17:46:18 -88.243735 2.5085 BFGS: 9857 17:46:18 -38.268067 1.9249 BFGS: 9858 17:46:18 -88.357566 2.4892 BFGS: 9859 17:46:18 -88.406714 2.4808 BFGS: 9860 17:46:18 -38.010453 2.0658 BFGS: 9861 17:46:18 -38.142574 1.9939 BFGS: 9862 17:46:18 -88.243524 2.5085 BFGS: 9863 17:46:18 -38.268224 1.9248 BFGS: 9864 17:46:18 -88.357363 2.4893 BFGS: 9865 17:46:18 -88.406514 2.4808 BFGS: 9866 17:46:19 -38.010614 2.0657 BFGS: 9867 17:46:19 -38.142729 1.9938 BFGS: 9868 17:46:19 -88.243324 2.5086 BFGS: 9869 17:46:19 -38.268373 1.9248 BFGS: 9870 17:46:19 -88.357171 2.4893 BFGS: 9871 17:46:19 -88.406324 2.4808 BFGS: 9872 17:46:19 -38.010767 2.0657 BFGS: 9873 17:46:19 -38.142877 1.9938 BFGS: 9874 17:46:19 -88.243133 2.5086 BFGS: 9875 17:46:19 -88.444225 2.4744 BFGS: 9876 17:46:19 -37.979476 2.0820 BFGS: 9877 17:46:19 -38.113060 2.0097 BFGS: 9878 17:46:19 -88.280655 2.5024 BFGS: 9879 17:46:19 -38.240111 1.9401 BFGS: 9880 17:46:19 -88.393314 2.4832 BFGS: 9881 17:46:19 -88.442197 2.4748 BFGS: 9882 17:46:19 -37.981194 2.0809 BFGS: 9883 17:46:19 -38.114680 2.0086 BFGS: 9884 17:46:19 -88.278672 2.5028 BFGS: 9885 17:46:19 -38.241638 1.9391 BFGS: 9886 17:46:19 -88.391380 2.4836 BFGS: 9887 17:46:19 -88.440272 2.4752 BFGS: 9888 17:46:19 -37.982821 2.0798 BFGS: 9889 17:46:19 -38.116217 2.0076 BFGS: 9890 17:46:19 -88.276786 2.5031 BFGS: 9891 17:46:19 -38.243087 1.9382 BFGS: 9892 17:46:19 -88.389543 2.4840 BFGS: 9893 17:46:19 -88.438443 2.4756 BFGS: 9894 17:46:19 -37.984363 2.0788 BFGS: 9895 17:46:19 -38.117673 2.0067 BFGS: 9896 17:46:19 -88.274992 2.5035 BFGS: 9897 17:46:19 -38.244463 1.9374 BFGS: 9898 17:46:19 -88.387796 2.4844 BFGS: 9899 17:46:19 -88.436705 2.4759 BFGS: 9900 17:46:19 -37.985823 2.0779 BFGS: 9901 17:46:19 -38.119055 2.0059 BFGS: 9902 17:46:19 -88.273286 2.5038 BFGS: 9903 17:46:19 -38.245770 1.9366 BFGS: 9904 17:46:19 -88.386137 2.4847 BFGS: 9905 17:46:19 -88.435055 2.4763 BFGS: 9906 17:46:19 -37.987208 2.0771 BFGS: 9907 17:46:19 -38.120366 2.0051 BFGS: 9908 17:46:19 -88.271663 2.5041 BFGS: 9909 17:46:19 -38.247010 1.9358 BFGS: 9910 17:46:19 -88.384559 2.4850 BFGS: 9911 17:46:19 -88.433486 2.4766 BFGS: 9912 17:46:19 -37.988521 2.0763 BFGS: 9913 17:46:19 -38.121611 2.0043 BFGS: 9914 17:46:19 -88.270119 2.5044 BFGS: 9915 17:46:19 -38.248189 1.9351 BFGS: 9916 17:46:19 -88.383059 2.4853 BFGS: 9917 17:46:19 -88.431994 2.4769 BFGS: 9918 17:46:19 -37.989766 2.0756 BFGS: 9919 17:46:19 -38.122792 2.0036 BFGS: 9920 17:46:19 -88.268650 2.5046 BFGS: 9921 17:46:19 -38.249309 1.9345 BFGS: 9922 17:46:19 -88.381632 2.4855 BFGS: 9923 17:46:19 -88.430577 2.4771 BFGS: 9924 17:46:19 -37.990947 2.0749 BFGS: 9925 17:46:19 -38.123913 2.0030 BFGS: 9926 17:46:19 -88.267253 2.5049 BFGS: 9927 17:46:19 -38.250373 1.9339 BFGS: 9928 17:46:19 -88.380276 2.4858 BFGS: 9929 17:46:19 -88.429229 2.4774 BFGS: 9930 17:46:19 -37.992067 2.0743 BFGS: 9931 17:46:19 -38.124978 2.0024 BFGS: 9932 17:46:19 -88.265923 2.5051 BFGS: 9933 17:46:19 -38.251385 1.9333 BFGS: 9934 17:46:19 -88.378986 2.4860 BFGS: 9935 17:46:19 -88.427947 2.4776 BFGS: 9936 17:46:19 -37.993131 2.0737 BFGS: 9937 17:46:19 -38.125989 2.0018 BFGS: 9938 17:46:19 -88.264657 2.5053 BFGS: 9939 17:46:19 -38.252346 1.9328 BFGS: 9940 17:46:19 -88.377759 2.4862 BFGS: 9941 17:46:19 -88.426728 2.4778 BFGS: 9942 17:46:19 -37.994140 2.0731 BFGS: 9943 17:46:19 -38.126950 2.0013 BFGS: 9944 17:46:19 -88.263452 2.5055 BFGS: 9945 17:46:19 -38.253260 1.9322 BFGS: 9946 17:46:20 -88.376591 2.4864 BFGS: 9947 17:46:20 -88.425569 2.4780 BFGS: 9948 17:46:20 -37.995099 2.0726 BFGS: 9949 17:46:20 -38.127862 2.0008 BFGS: 9950 17:46:20 -88.262305 2.5057 BFGS: 9951 17:46:20 -38.254129 1.9318 BFGS: 9952 17:46:20 -88.375480 2.4866 BFGS: 9953 17:46:20 -88.424467 2.4782 BFGS: 9954 17:46:20 -37.996009 2.0721 BFGS: 9955 17:46:20 -38.128730 2.0003 BFGS: 9956 17:46:20 -88.261213 2.5059 BFGS: 9957 17:46:20 -38.254955 1.9313 BFGS: 9958 17:46:20 -88.374423 2.4868 BFGS: 9959 17:46:20 -88.423418 2.4784 BFGS: 9960 17:46:20 -37.996873 2.0717 BFGS: 9961 17:46:20 -38.129554 1.9999 BFGS: 9962 17:46:20 -88.260174 2.5061 BFGS: 9963 17:46:20 -38.255741 1.9309 BFGS: 9964 17:46:20 -88.373418 2.4870 BFGS: 9965 17:46:20 -88.422419 2.4786 BFGS: 9966 17:46:20 -37.997695 2.0713 BFGS: 9967 17:46:20 -38.130338 1.9995 BFGS: 9968 17:46:20 -88.259185 2.5062 BFGS: 9969 17:46:20 -38.256488 1.9305 BFGS: 9970 17:46:20 -88.372460 2.4871 BFGS: 9971 17:46:20 -88.421470 2.4787 BFGS: 9972 17:46:20 -37.998475 2.0709 BFGS: 9973 17:46:20 -38.131082 1.9991 BFGS: 9974 17:46:20 -88.258242 2.5064 BFGS: 9975 17:46:20 -38.257199 1.9301 BFGS: 9976 17:46:20 -88.371549 2.4873 BFGS: 9977 17:46:20 -88.420566 2.4789 BFGS: 9978 17:46:20 -37.999216 2.0705 BFGS: 9979 17:46:20 -38.131791 1.9987 BFGS: 9980 17:46:20 -88.257345 2.5065 BFGS: 9981 17:46:20 -38.257876 1.9298 BFGS: 9982 17:46:20 -88.370682 2.4874 BFGS: 9983 17:46:20 -88.419706 2.4790 BFGS: 9984 17:46:20 -37.999921 2.0702 BFGS: 9985 17:46:20 -38.132464 1.9984 BFGS: 9986 17:46:20 -88.256491 2.5067 BFGS: 9987 17:46:20 -38.258520 1.9294 BFGS: 9988 17:46:20 -88.369857 2.4875 BFGS: 9989 17:46:20 -88.418888 2.4791 BFGS: 9990 17:46:20 -38.000590 2.0699 BFGS: 9991 17:46:20 -38.133105 1.9981 BFGS: 9992 17:46:20 -88.255677 2.5068 BFGS: 9993 17:46:20 -38.259132 1.9291 BFGS: 9994 17:46:20 -88.369071 2.4877 BFGS: 9995 17:46:20 -88.418108 2.4792 BFGS: 9996 17:46:20 -38.001227 2.0696 BFGS: 9997 17:46:20 -38.133714 1.9978 BFGS: 9998 17:46:20 -88.254902 2.5069 BFGS: 9999 17:46:20 -38.259715 1.9288 BFGS: 10000 17:46:20 -88.368323 2.4878 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2813066852901887 eV/Angstrom Maximum stress component: 0.23700204622319143 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.16181443 0.16181443 0.16181443] [0.83818557 0.83818557 0.16181443] [0.83818557 0.16181443 0.83818557] [0.16181443 0.83818557 0.83818557] [0.16181443 0.16181443 0.83818557] [0.83818557 0.83818557 0.83818557] [0.16181443 0.83818557 0.16181443] [0.83818557 0.16181443 0.16181443] [0.66181443 0.66181443 0.66181443] [0.33818557 0.33818557 0.66181443] [0.33818557 0.66181443 0.33818557] [0.66181443 0.33818557 0.33818557] [0.66181443 0.66181443 0.33818557] [0.33818557 0.33818557 0.33818557] [0.66181443 0.33818557 0.66181443] [0.33818557 0.66181443 0.66181443]] cellpar = Cell([[5.4663310204126105, 5.577486774340101e-32, -3.477201912314578e-32], [5.178904171220276e-32, 5.4663310204126105, -3.0579984520003234e-19], [3.4800923637483083e-32, -3.0579984520009907e-19, 5.4663310204126105]]) forces = [[-1.28130669 -1.28130669 -1.28130669] [ 1.28130669 1.28130669 -1.28130669] [ 1.28130669 -1.28130669 1.28130669] [-1.28130669 1.28130669 1.28130669] [-1.28130669 -1.28130669 1.28130669] [ 1.28130669 1.28130669 1.28130669] [-1.28130669 1.28130669 -1.28130669] [ 1.28130669 -1.28130669 -1.28130669] [-1.28130669 -1.28130669 -1.28130669] [ 1.28130669 1.28130669 -1.28130669] [ 1.28130669 -1.28130669 1.28130669] [-1.28130669 1.28130669 1.28130669] [-1.28130669 -1.28130669 1.28130669] [ 1.28130669 1.28130669 1.28130669] [-1.28130669 1.28130669 -1.28130669] [ 1.28130669 -1.28130669 -1.28130669]] stress = [ 2.37002046e-01 2.37002046e-01 2.37002046e-01 -1.55128811e-22 4.40004713e-33 -1.60419542e-49] energy per atom = -5.523020163952806 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0