element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 16:11:54 323.492296 232.4384 BFGS: 1 16:11:54 166.968712 156.3780 BFGS: 2 16:11:54 135.022059 142.4751 BFGS: 3 16:11:54 117.139680 134.4404 BFGS: 4 16:11:54 102.261723 129.8596 BFGS: 5 16:11:54 89.522494 131.1257 BFGS: 6 16:11:54 77.551762 124.4860 BFGS: 7 16:11:54 67.489348 119.7122 BFGS: 8 16:11:54 57.399221 114.8911 BFGS: 9 16:11:54 46.254058 109.4457 BFGS: 10 16:11:54 36.311392 104.6574 BFGS: 11 16:11:54 25.782366 99.5139 BFGS: 12 16:11:54 16.545644 95.1421 BFGS: 13 16:11:54 6.979490 90.7364 BFGS: 14 16:11:54 -2.264311 86.7236 BFGS: 15 16:11:54 -11.522068 82.7903 BFGS: 16 16:11:54 -20.808639 78.7701 BFGS: 17 16:11:54 -29.963655 74.6160 BFGS: 18 16:11:54 -38.275292 70.6501 BFGS: 19 16:11:54 -46.750355 66.3424 BFGS: 20 16:11:54 -54.535707 62.1841 BFGS: 21 16:11:54 -61.558965 58.2470 BFGS: 22 16:11:54 -67.365779 54.8470 BFGS: 23 16:11:54 -72.573336 51.6451 BFGS: 24 16:11:54 -76.925509 48.8554 BFGS: 25 16:11:54 -80.600151 46.4029 BFGS: 26 16:11:54 -83.733992 44.2280 BFGS: 27 16:11:54 -86.432509 42.2833 BFGS: 28 16:11:54 -88.777449 40.5313 BFGS: 29 16:11:54 -90.832200 38.9420 BFGS: 30 16:11:54 -92.645645 37.4915 BFGS: 31 16:11:54 -94.257364 36.1602 BFGS: 32 16:11:54 -95.698955 34.9322 BFGS: 33 16:11:54 -96.995119 33.7942 BFGS: 34 16:11:54 -98.166436 32.7355 BFGS: 35 16:11:54 -99.229174 31.7467 BFGS: 36 16:11:54 -100.198311 30.8201 BFGS: 37 16:11:54 -101.084675 29.9491 BFGS: 38 16:11:54 -101.897846 29.1280 BFGS: 39 16:11:54 -102.646655 28.3519 BFGS: 40 16:11:54 -103.337390 27.6165 BFGS: 41 16:11:54 -103.976503 26.9182 BFGS: 42 16:11:54 -104.568664 26.2537 BFGS: 43 16:11:54 -105.118989 25.6202 BFGS: 44 16:11:54 -105.560510 25.0695 BFGS: 45 16:11:54 -106.049900 24.4765 BFGS: 46 16:11:54 -106.404296 23.9897 BFGS: 47 16:11:54 -106.718608 23.5350 BFGS: 48 16:11:54 -107.127274 23.0009 BFGS: 49 16:11:54 -107.483236 22.5094 BFGS: 50 16:11:54 -107.796831 22.0526 BFGS: 51 16:11:54 -108.027788 21.6585 BFGS: 52 16:11:54 -108.368922 21.1735 BFGS: 53 16:11:54 -108.658125 20.7305 BFGS: 54 16:11:54 -108.906564 20.3209 BFGS: 55 16:11:54 -109.122349 19.9386 BFGS: 56 16:11:54 -109.311956 19.5789 BFGS: 57 16:11:54 -109.479297 19.2381 BFGS: 58 16:11:54 -109.627760 18.9135 BFGS: 59 16:11:54 -109.758728 18.6027 BFGS: 60 16:11:55 -109.920446 18.2682 BFGS: 61 16:11:55 -110.061812 17.9503 BFGS: 62 16:11:55 -110.186234 17.6468 BFGS: 63 16:11:55 -110.296547 17.3556 BFGS: 64 16:11:55 -110.393913 17.0753 BFGS: 65 16:11:55 -110.480193 16.8046 BFGS: 66 16:11:55 -110.556573 16.5424 BFGS: 67 16:11:55 -110.624398 16.2879 BFGS: 68 16:11:55 -110.684348 16.0402 BFGS: 69 16:11:55 -110.736965 15.7988 BFGS: 70 16:11:55 -110.782895 15.5632 BFGS: 71 16:11:55 -110.823480 15.3327 BFGS: 72 16:11:55 -110.858536 15.1072 BFGS: 73 16:11:55 -110.888490 14.8861 BFGS: 74 16:11:55 -110.913504 14.6693 BFGS: 75 16:11:55 -110.934157 14.4564 BFGS: 76 16:11:55 -110.950306 14.2471 BFGS: 77 16:11:55 -110.962789 14.0414 BFGS: 78 16:11:55 -110.971585 13.8389 BFGS: 79 16:11:55 -110.976788 13.6395 BFGS: 80 16:11:55 -110.978791 13.4431 BFGS: 81 16:11:55 -110.977472 13.2494 BFGS: 82 16:11:55 -110.973516 13.0585 BFGS: 83 16:11:55 -110.966853 12.8700 BFGS: 84 16:11:55 -110.957545 12.6840 BFGS: 85 16:11:55 -110.944655 12.5003 BFGS: 86 16:11:55 -110.930508 12.3188 BFGS: 87 16:11:55 -110.914147 12.1394 BFGS: 88 16:11:55 -110.895509 11.9620 BFGS: 89 16:11:55 -110.875037 11.7865 BFGS: 90 16:11:55 -110.852670 11.6128 BFGS: 91 16:11:55 -110.828826 11.4409 BFGS: 92 16:11:55 -110.803074 11.2706 BFGS: 93 16:11:55 -110.776361 11.1019 BFGS: 94 16:11:55 -110.748403 10.9347 BFGS: 95 16:11:55 -110.719183 10.7690 BFGS: 96 16:11:55 -110.688644 10.6045 BFGS: 97 16:11:55 -110.657911 10.4414 BFGS: 98 16:11:55 -110.626371 10.2794 BFGS: 99 16:11:55 -110.594480 10.1186 BFGS: 100 16:11:55 -110.562248 9.9588 BFGS: 101 16:11:55 -110.530063 9.8000 BFGS: 102 16:11:55 -110.496808 9.6422 BFGS: 103 16:11:55 -110.464556 9.4852 BFGS: 104 16:11:55 -110.433079 9.3291 BFGS: 105 16:11:55 -110.402558 9.1736 BFGS: 106 16:11:55 -110.363991 9.0221 BFGS: 107 16:11:55 -110.354732 8.8515 BFGS: 108 16:11:55 -110.343710 8.6835 BFGS: 109 16:11:55 -110.331954 8.5178 BFGS: 110 16:11:55 -110.310877 8.3574 BFGS: 111 16:11:55 -110.317601 8.1801 BFGS: 112 16:11:55 -110.321764 8.0064 BFGS: 113 16:11:55 -110.324893 7.8358 BFGS: 114 16:11:55 -110.317953 7.6713 BFGS: 115 16:11:55 -110.337491 7.4917 BFGS: 116 16:11:55 -110.354959 7.3163 BFGS: 117 16:11:55 -110.370840 7.1445 BFGS: 118 16:11:55 -110.385802 6.9760 BFGS: 119 16:11:55 -110.400370 6.8106 BFGS: 120 16:11:55 -110.414783 6.6480 BFGS: 121 16:11:55 -110.429455 6.4880 BFGS: 122 16:11:55 -110.444669 6.3306 BFGS: 123 16:11:55 -110.460457 6.1755 BFGS: 124 16:11:55 -110.477116 6.0228 BFGS: 125 16:11:55 -110.494169 5.8724 BFGS: 126 16:11:55 -110.511812 5.7243 BFGS: 127 16:11:55 -110.529998 5.5786 BFGS: 128 16:11:55 -110.548399 5.4361 BFGS: 129 16:11:55 -110.566788 5.3655 BFGS: 130 16:11:55 -110.584867 5.2954 BFGS: 131 16:11:55 -110.602384 5.2259 BFGS: 132 16:11:55 -110.619005 5.1571 BFGS: 133 16:11:55 -110.634160 5.0889 BFGS: 134 16:11:55 -110.647945 5.0215 BFGS: 135 16:11:55 -110.659848 4.9548 BFGS: 136 16:11:55 -110.669461 4.8889 BFGS: 137 16:11:55 -110.675705 4.6942 BFGS: 138 16:11:55 -110.703822 4.6292 BFGS: 139 16:11:55 -110.726076 4.2615 BFGS: 140 16:11:55 -110.800017 4.1962 BFGS: 141 16:11:55 -110.863381 4.1326 BFGS: 142 16:11:55 -110.917143 4.0706 BFGS: 143 16:11:55 -110.961489 4.0103 BFGS: 144 16:11:55 -110.996855 3.9514 BFGS: 145 16:11:55 -111.023712 3.8939 BFGS: 146 16:11:55 -111.042405 3.8378 BFGS: 147 16:11:55 -111.053166 3.7830 BFGS: 148 16:11:55 -111.055864 3.7295 BFGS: 149 16:11:55 -111.050857 3.7977 BFGS: 150 16:11:55 -111.028064 3.7455 BFGS: 151 16:11:55 -110.998322 3.6944 BFGS: 152 16:11:55 -110.961765 3.6445 BFGS: 153 16:11:55 -110.918937 3.5955 BFGS: 154 16:11:55 -110.869630 3.5477 BFGS: 155 16:11:55 -110.814290 3.6645 BFGS: 156 16:11:55 -110.743187 3.4554 BFGS: 157 16:11:55 -110.686500 3.4096 BFGS: 158 16:11:55 -110.622467 3.3649 BFGS: 159 16:11:55 -110.551648 3.3212 BFGS: 160 16:11:55 -110.473976 3.2787 BFGS: 161 16:11:55 -110.390221 3.2371 BFGS: 162 16:11:55 -110.300488 3.1965 BFGS: 163 16:11:55 -110.204976 3.1569 BFGS: 164 16:11:55 -110.104199 3.1182 BFGS: 165 16:11:55 -109.998139 3.0804 BFGS: 166 16:11:55 -109.886628 3.0435 BFGS: 167 16:11:55 -109.771251 3.0074 BFGS: 168 16:11:55 -109.651800 2.9721 BFGS: 169 16:11:55 -109.528347 2.9376 BFGS: 170 16:11:55 -109.401146 2.9038 BFGS: 171 16:11:55 -109.270402 2.8708 BFGS: 172 16:11:55 -109.136390 2.8384 BFGS: 173 16:11:55 -108.999277 2.8067 BFGS: 174 16:11:55 -108.859316 2.7757 BFGS: 175 16:11:55 -108.716705 2.7452 BFGS: 176 16:11:55 -108.571619 2.7153 BFGS: 177 16:11:55 -108.424150 2.6860 BFGS: 178 16:11:55 -108.274706 2.6572 BFGS: 179 16:11:55 -108.123112 2.6289 BFGS: 180 16:11:55 -107.969841 2.6010 BFGS: 181 16:11:55 -107.814867 2.5736 BFGS: 182 16:11:55 -107.658609 2.5466 BFGS: 183 16:11:55 -107.500966 2.5199 BFGS: 184 16:11:55 -107.341780 2.4937 BFGS: 185 16:11:55 -107.181899 2.4678 BFGS: 186 16:11:55 -107.021056 2.4422 BFGS: 187 16:11:55 -106.859364 2.4169 BFGS: 188 16:11:55 -106.696544 2.3919 BFGS: 189 16:11:55 -106.533464 2.3672 BFGS: 190 16:11:55 -106.369453 2.3428 BFGS: 191 16:11:55 -106.205324 2.3185 BFGS: 192 16:11:55 -106.040680 2.2945 BFGS: 193 16:11:55 -105.875934 2.2707 BFGS: 194 16:11:55 -105.710967 2.2470 BFGS: 195 16:11:55 -105.545850 2.2236 BFGS: 196 16:11:55 -105.380559 2.2002 BFGS: 197 16:11:55 -105.215347 2.1771 BFGS: 198 16:11:55 -105.049976 2.1541 BFGS: 199 16:11:55 -104.884599 2.1312 BFGS: 200 16:11:56 -104.719454 2.1084 BFGS: 201 16:11:56 -104.554687 2.0857 BFGS: 202 16:11:56 -104.390141 2.0632 BFGS: 203 16:11:56 -104.225826 2.0407 BFGS: 204 16:11:56 -104.061712 2.0183 BFGS: 205 16:11:56 -103.897898 1.9960 BFGS: 206 16:11:56 -103.734504 1.9737 BFGS: 207 16:11:56 -103.571437 1.9516 BFGS: 208 16:11:56 -103.408538 1.9295 BFGS: 209 16:11:56 -103.246160 1.9075 BFGS: 210 16:11:56 -103.083953 1.8855 BFGS: 211 16:11:56 -102.922277 1.8637 BFGS: 212 16:11:56 -102.760919 1.8419 BFGS: 213 16:11:56 -102.599872 1.8202 BFGS: 214 16:11:56 -102.438935 1.7986 BFGS: 215 16:11:56 -102.278078 1.7771 BFGS: 216 16:11:56 -102.117644 1.7557 BFGS: 217 16:11:56 -101.957306 1.7343 BFGS: 218 16:11:56 -101.797410 1.7131 BFGS: 219 16:11:56 -101.637451 1.6921 BFGS: 220 16:11:56 -101.477753 1.6711 BFGS: 221 16:11:56 -101.318073 1.6503 BFGS: 222 16:11:56 -101.158365 1.6296 BFGS: 223 16:11:56 -100.998530 1.6091 BFGS: 224 16:11:56 -100.838607 1.5888 BFGS: 225 16:11:56 -100.678489 1.5687 BFGS: 226 16:11:56 -100.518045 1.5553 BFGS: 227 16:11:56 -100.357199 1.5451 BFGS: 228 16:11:56 -100.196010 1.5350 BFGS: 229 16:11:56 -100.034413 1.5250 BFGS: 230 16:11:56 -99.872453 1.5150 BFGS: 231 16:11:56 -99.710085 1.5051 BFGS: 232 16:11:56 -99.547083 1.4952 BFGS: 233 16:11:56 -99.383591 1.4854 BFGS: 234 16:11:56 -99.219477 1.4757 BFGS: 235 16:11:56 -99.054712 1.4660 BFGS: 236 16:11:56 -98.889095 1.4564 BFGS: 237 16:11:56 -98.722959 1.4468 BFGS: 238 16:11:56 -98.556101 1.4372 BFGS: 239 16:11:56 -98.388496 1.4277 BFGS: 240 16:11:56 -98.220206 1.4182 BFGS: 241 16:11:56 -98.051180 1.4088 BFGS: 242 16:11:56 -97.881435 1.3994 BFGS: 243 16:11:56 -97.710979 1.3900 BFGS: 244 16:11:56 -97.539826 1.3807 BFGS: 245 16:11:56 -97.367990 1.3714 BFGS: 246 16:11:56 -97.195516 1.3622 BFGS: 247 16:11:56 -97.022411 1.3529 BFGS: 248 16:11:56 -96.848711 1.3437 BFGS: 249 16:11:56 -96.674282 1.3346 BFGS: 250 16:11:56 -96.499342 1.3254 BFGS: 251 16:11:56 -96.324092 1.3163 BFGS: 252 16:11:56 -96.148419 1.3072 BFGS: 253 16:11:56 -95.972358 1.2982 BFGS: 254 16:11:56 -95.795958 1.2891 BFGS: 255 16:11:56 -95.619274 1.2801 BFGS: 256 16:11:56 -95.442340 1.2712 BFGS: 257 16:11:56 -95.265223 1.2622 BFGS: 258 16:11:56 -95.087959 1.2533 BFGS: 259 16:11:56 -94.910613 1.2444 BFGS: 260 16:11:56 -94.733052 1.2355 BFGS: 261 16:11:56 -94.555677 1.2267 BFGS: 262 16:11:56 -94.378351 1.2179 BFGS: 263 16:11:56 -94.201132 1.2091 BFGS: 264 16:11:56 -94.024073 1.2003 BFGS: 265 16:11:56 -93.847208 1.1916 BFGS: 266 16:11:56 -93.670580 1.1829 BFGS: 267 16:11:56 -93.494253 1.1742 BFGS: 268 16:11:56 -93.318249 1.1656 BFGS: 269 16:11:56 -93.142610 1.1570 BFGS: 270 16:11:56 -92.967297 1.1484 BFGS: 271 16:11:56 -92.792343 1.1399 BFGS: 272 16:11:56 -92.618029 1.1313 BFGS: 273 16:11:56 -92.444233 1.1229 BFGS: 274 16:11:56 -92.270977 1.1144 BFGS: 275 16:11:56 -92.098211 1.1060 BFGS: 276 16:11:56 -91.926129 1.0976 BFGS: 277 16:11:56 -91.754509 1.1030 BFGS: 278 16:11:56 -91.583708 1.1160 BFGS: 279 16:11:56 -91.413577 1.1287 BFGS: 280 16:11:56 -91.244150 1.1413 BFGS: 281 16:11:56 -91.075435 1.1535 BFGS: 282 16:11:56 -90.907379 1.1655 BFGS: 283 16:11:56 -90.740149 1.1773 BFGS: 284 16:11:56 -90.573695 1.1888 BFGS: 285 16:11:56 -90.408018 1.2001 BFGS: 286 16:11:56 -90.243135 1.2112 BFGS: 287 16:11:56 -90.079060 1.2219 BFGS: 288 16:11:56 -89.915809 1.2325 BFGS: 289 16:11:56 -89.752748 1.2428 BFGS: 290 16:11:56 -89.590992 1.2529 BFGS: 291 16:11:56 -89.430236 1.2627 BFGS: 292 16:11:56 -89.270332 1.2723 BFGS: 293 16:11:56 -89.111120 1.2816 BFGS: 294 16:11:56 -88.952846 1.2907 BFGS: 295 16:11:56 -88.795505 1.2996 BFGS: 296 16:11:56 -88.639032 1.3083 BFGS: 297 16:11:56 -88.483418 1.3167 BFGS: 298 16:11:56 -88.328669 1.3249 BFGS: 299 16:11:56 -88.174789 1.3329 BFGS: 300 16:11:56 -88.021772 1.3406 BFGS: 301 16:11:56 -87.869614 1.3482 BFGS: 302 16:11:56 -87.718324 1.3555 BFGS: 303 16:11:56 -87.567884 1.3626 BFGS: 304 16:11:56 -87.418153 1.3696 BFGS: 305 16:11:56 -87.269429 1.3763 BFGS: 306 16:11:56 -87.121544 1.3828 BFGS: 307 16:11:57 -86.974503 1.3891 BFGS: 308 16:11:57 -86.828310 1.3952 BFGS: 309 16:11:57 -86.682950 1.4011 BFGS: 310 16:11:57 -86.538266 1.4069 BFGS: 311 16:11:57 -86.394553 1.4124 BFGS: 312 16:11:57 -86.250936 1.4178 BFGS: 313 16:11:57 -86.108851 1.4230 BFGS: 314 16:11:57 -85.967508 1.4280 BFGS: 315 16:11:57 -85.826983 1.4328 BFGS: 316 16:11:57 -85.687264 1.4375 BFGS: 317 16:11:57 -85.548347 1.4420 BFGS: 318 16:11:57 -85.410221 1.4463 BFGS: 319 16:11:57 -85.272859 1.4505 BFGS: 320 16:11:57 -85.136190 1.4545 BFGS: 321 16:11:57 -85.000353 1.4584 BFGS: 322 16:11:57 -84.865117 1.4621 BFGS: 323 16:11:57 -84.730773 1.4657 BFGS: 324 16:11:57 -84.597158 1.4692 BFGS: 325 16:11:57 -84.464265 1.4725 BFGS: 326 16:11:57 -84.332093 1.4757 BFGS: 327 16:11:57 -84.200569 1.4787 BFGS: 328 16:11:57 -84.069771 1.4817 BFGS: 329 16:11:57 -83.941512 1.4843 BFGS: 330 16:11:57 -83.813773 1.4868 BFGS: 331 16:11:57 -83.686941 1.4891 BFGS: 332 16:11:57 -83.560527 1.4914 BFGS: 333 16:11:57 -83.434941 1.4935 BFGS: 334 16:11:57 -83.310004 1.4955 BFGS: 335 16:11:57 -83.185705 1.4974 BFGS: 336 16:11:57 -83.062045 1.4993 BFGS: 337 16:11:57 -82.939019 1.5010 BFGS: 338 16:11:57 -82.816620 1.5026 BFGS: 339 16:11:57 -82.694839 1.5042 BFGS: 340 16:11:57 -82.573675 1.5056 BFGS: 341 16:11:57 -82.453120 1.5070 BFGS: 342 16:11:57 -82.333167 1.5083 BFGS: 343 16:11:57 -82.213813 1.5096 BFGS: 344 16:11:57 -82.095057 1.5107 BFGS: 345 16:11:57 -81.976891 1.5118 BFGS: 346 16:11:57 -81.859311 1.5129 BFGS: 347 16:11:57 -81.742307 1.5138 BFGS: 348 16:11:57 -81.625730 1.5147 BFGS: 349 16:11:57 -81.509876 1.5156 BFGS: 350 16:11:57 -81.394599 1.5164 BFGS: 351 16:11:57 -81.279727 1.5171 BFGS: 352 16:11:57 -81.165574 1.5178 BFGS: 353 16:11:57 -81.051828 1.5184 BFGS: 354 16:11:57 -80.938716 1.5190 BFGS: 355 16:11:57 -80.826298 1.5195 BFGS: 356 16:11:57 -80.714362 1.5200 BFGS: 357 16:11:57 -80.602819 1.5204 BFGS: 358 16:11:57 -80.491973 1.5208 BFGS: 359 16:11:57 -80.381439 1.5211 BFGS: 360 16:11:57 -80.271678 1.5214 BFGS: 361 16:11:57 -80.162440 1.5216 BFGS: 362 16:11:57 -80.053745 1.5218 BFGS: 363 16:11:57 -79.945581 1.5220 BFGS: 364 16:11:57 -79.837949 1.5221 BFGS: 365 16:11:57 -79.730848 1.5221 BFGS: 366 16:11:57 -79.624266 1.5221 BFGS: 367 16:11:57 -79.518208 1.5220 BFGS: 368 16:11:57 -79.412679 1.5219 BFGS: 369 16:11:57 -79.307673 1.5217 BFGS: 370 16:11:57 -79.203038 1.5215 BFGS: 371 16:11:57 -79.099063 1.5212 BFGS: 372 16:11:57 -78.995605 1.5209 BFGS: 373 16:11:57 -78.892666 1.5205 BFGS: 374 16:11:57 -78.790238 1.5200 BFGS: 375 16:11:57 -78.688318 1.5195 BFGS: 376 16:11:57 -78.586908 1.5189 BFGS: 377 16:11:57 -78.486007 1.5182 BFGS: 378 16:11:57 -78.385638 1.5174 BFGS: 379 16:11:57 -78.285749 1.5166 BFGS: 380 16:11:57 -78.186362 1.5157 BFGS: 381 16:11:57 -78.087343 1.5148 BFGS: 382 16:11:57 -77.988958 1.5137 BFGS: 383 16:11:57 -77.891073 1.5126 BFGS: 384 16:11:57 -77.793549 1.5114 BFGS: 385 16:11:57 -77.696519 1.5101 BFGS: 386 16:11:57 -77.600116 1.5087 BFGS: 387 16:11:57 -77.504203 1.5073 BFGS: 388 16:11:57 -77.408784 1.5057 BFGS: 389 16:11:57 -77.313846 1.5040 BFGS: 390 16:11:57 -77.219399 1.5023 BFGS: 391 16:11:57 -77.125435 1.5005 BFGS: 392 16:11:57 -77.031949 1.4985 BFGS: 393 16:11:57 -76.938947 1.4965 BFGS: 394 16:11:57 -76.846358 1.4943 BFGS: 395 16:11:57 -76.754307 1.4921 BFGS: 396 16:11:57 -76.662727 1.4898 BFGS: 397 16:11:57 -76.571627 1.4873 BFGS: 398 16:11:57 -76.480991 1.4848 BFGS: 399 16:11:57 -76.390824 1.4821 BFGS: 400 16:11:57 -76.301123 1.4794 BFGS: 401 16:11:57 -76.211887 1.4765 BFGS: 402 16:11:57 -76.123107 1.4735 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BFGS: 565 16:11:59 -66.885602 1.0450 BFGS: 566 16:11:59 -66.853697 1.0403 BFGS: 567 16:11:59 -66.821844 1.0354 BFGS: 568 16:11:59 -66.790042 1.0305 BFGS: 569 16:11:59 -66.758289 1.0255 BFGS: 570 16:11:59 -66.727360 1.0204 BFGS: 571 16:11:59 -66.695229 1.0150 BFGS: 572 16:11:59 -66.665058 1.0091 BFGS: 573 16:11:59 -66.634908 1.0031 BFGS: 574 16:11:59 -66.604785 0.9970 BFGS: 575 16:11:59 -66.574612 0.9908 BFGS: 576 16:11:59 -66.544532 0.9845 BFGS: 577 16:11:59 -66.514467 0.9781 BFGS: 578 16:11:59 -66.484426 0.9716 BFGS: 579 16:11:59 -66.455194 0.9650 BFGS: 580 16:11:59 -66.424628 0.9582 BFGS: 581 16:11:59 -66.395953 0.9508 BFGS: 582 16:11:59 -66.367272 0.9433 BFGS: 583 16:11:59 -66.338581 0.9357 BFGS: 584 16:11:59 -66.309878 0.9280 BFGS: 585 16:11:59 -66.281164 0.9202 BFGS: 586 16:11:59 -66.252431 0.9123 BFGS: 587 16:11:59 -66.223684 0.9043 BFGS: 588 16:11:59 -66.194920 0.8962 BFGS: 589 16:11:59 -66.166895 0.8881 BFGS: 590 16:11:59 -66.137500 0.8796 BFGS: 591 16:11:59 -66.109870 0.8706 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BFGS: 970 16:12:02 -69.869528 0.0039 BFGS: 971 16:12:02 -69.862723 0.0050 BFGS: 972 16:12:02 -69.855641 0.0052 BFGS: 973 16:12:02 -69.851061 0.0047 BFGS: 974 16:12:02 -69.850465 0.0042 BFGS: 975 16:12:02 -69.850833 0.0040 BFGS: 976 16:12:02 -69.851013 0.0039 BFGS: 977 16:12:02 -69.851091 0.0038 BFGS: 978 16:12:02 -69.851070 0.0037 BFGS: 979 16:12:02 -69.850967 0.0037 BFGS: 980 16:12:02 -69.850902 0.0037 BFGS: 981 16:12:02 -69.848385 0.0344 BFGS: 982 16:12:02 -69.848094 0.0345 BFGS: 983 16:12:02 -69.850431 0.0050 BFGS: 984 16:12:02 -69.850588 0.0042 BFGS: 985 16:12:02 -69.850555 0.0038 BFGS: 986 16:12:02 -69.850561 0.0037 BFGS: 987 16:12:02 -69.850599 0.0039 BFGS: 988 16:12:02 -69.850662 0.0040 BFGS: 989 16:12:02 -69.850878 0.0043 BFGS: 990 16:12:02 -69.851378 0.0056 BFGS: 991 16:12:02 -69.852723 0.0081 BFGS: 992 16:12:02 -69.855873 0.0113 BFGS: 993 16:12:02 -69.861889 0.0138 BFGS: 994 16:12:02 -69.868097 0.0129 BFGS: 995 16:12:02 -69.874407 0.0085 BFGS: 996 16:12:02 -69.878483 0.0034 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16:12:03 -69.882403 0.0160 BFGS: 1024 16:12:03 -69.874887 0.0020 BFGS: 1025 16:12:03 -69.877956 0.0020 BFGS: 1026 16:12:03 -69.885411 0.0163 BFGS: 1027 16:12:03 -69.880342 0.0020 BFGS: 1028 16:12:03 -69.881366 0.0160 BFGS: 1029 16:12:03 -69.880736 0.0020 BFGS: 1030 16:12:03 -69.881005 0.0020 BFGS: 1031 16:12:03 -69.888227 0.0165 BFGS: 1032 16:12:03 -69.882364 0.0160 BFGS: 1033 16:12:03 -69.874985 0.0020 BFGS: 1034 16:12:03 -69.878068 0.0020 BFGS: 1035 16:12:03 -69.885383 0.0163 BFGS: 1036 16:12:03 -69.880449 0.0020 BFGS: 1037 16:12:03 -69.881453 0.0160 BFGS: 1038 16:12:03 -69.880843 0.0020 BFGS: 1039 16:12:03 -69.881111 0.0020 BFGS: 1040 16:12:03 -69.888032 0.0165 BFGS: 1041 16:12:03 -69.882422 0.0161 BFGS: 1042 16:12:03 -69.875208 0.0020 BFGS: 1043 16:12:03 -69.878276 0.0020 BFGS: 1044 16:12:03 -69.885424 0.0163 BFGS: 1045 16:12:03 -69.880627 0.0020 BFGS: 1046 16:12:03 -69.881601 0.0160 BFGS: 1047 16:12:03 -69.881017 0.0020 BFGS: 1048 16:12:03 -69.880921 0.0159 BFGS: 1049 16:12:03 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16:14:57 -69.473421 0.0103 BFGS: 9739 16:14:57 -69.463475 0.0101 BFGS: 9740 16:14:57 -69.394181 0.0054 BFGS: 9741 16:14:57 -69.420374 0.0051 BFGS: 9742 16:14:57 -69.489900 0.0105 BFGS: 9743 16:14:57 -69.444788 0.0049 BFGS: 9744 16:14:57 -69.459939 0.0047 BFGS: 9745 16:14:57 -69.529662 0.0112 BFGS: 9746 16:14:57 -69.481229 0.0104 BFGS: 9747 16:14:57 -69.411848 0.0052 BFGS: 9748 16:14:57 -69.436818 0.0050 BFGS: 9749 16:14:57 -69.506412 0.0108 BFGS: 9750 16:14:57 -69.460084 0.0047 BFGS: 9751 16:14:57 -69.474504 0.0103 BFGS: 9752 16:14:57 -69.464564 0.0101 BFGS: 9753 16:14:57 -69.395298 0.0054 BFGS: 9754 16:14:57 -69.421401 0.0051 BFGS: 9755 16:14:57 -69.490899 0.0106 BFGS: 9756 16:14:57 -69.445732 0.0049 BFGS: 9757 16:14:57 -69.460855 0.0047 BFGS: 9758 16:14:57 -69.530553 0.0112 BFGS: 9759 16:14:57 -69.482072 0.0104 BFGS: 9760 16:14:57 -69.412720 0.0052 BFGS: 9761 16:14:57 -69.437618 0.0050 BFGS: 9762 16:14:57 -69.507181 0.0108 BFGS: 9763 16:14:57 -69.460816 0.0047 BFGS: 9764 16:14:57 -69.475211 0.0103 BFGS: 9765 16:14:57 -69.465276 0.0101 BFGS: 9766 16:14:57 -69.396048 0.0054 BFGS: 9767 16:14:57 -69.422084 0.0051 BFGS: 9768 16:14:57 -69.491548 0.0106 BFGS: 9769 16:14:57 -69.446354 0.0049 BFGS: 9770 16:14:57 -69.461081 0.0101 BFGS: 9771 16:14:57 -69.451533 0.0048 BFGS: 9772 16:14:57 -69.454899 0.0048 BFGS: 9773 16:14:57 -69.524690 0.0111 BFGS: 9774 16:14:57 -69.476563 0.0103 BFGS: 9775 16:14:57 -69.407119 0.0053 BFGS: 9776 16:14:57 -69.432444 0.0050 BFGS: 9777 16:14:57 -69.502105 0.0107 BFGS: 9778 16:14:57 -69.456040 0.0048 BFGS: 9779 16:14:57 -69.470573 0.0102 BFGS: 9780 16:14:57 -69.460996 0.0047 BFGS: 9781 16:14:57 -69.463895 0.0101 BFGS: 9782 16:14:57 -69.461706 0.0101 BFGS: 9783 16:14:57 -69.392561 0.0054 BFGS: 9784 16:14:57 -69.418811 0.0051 BFGS: 9785 16:14:57 -69.488176 0.0105 BFGS: 9786 16:14:57 -69.443277 0.0049 BFGS: 9787 16:14:57 -69.458429 0.0047 BFGS: 9788 16:14:57 -69.527985 0.0112 BFGS: 9789 16:14:57 -69.479771 0.0104 BFGS: 9790 16:14:57 -69.410557 0.0052 BFGS: 9791 16:14:57 -69.435557 0.0050 BFGS: 9792 16:14:57 -69.504990 0.0108 BFGS: 9793 16:14:57 -69.458857 0.0047 BFGS: 9794 16:14:57 -69.473273 0.0103 BFGS: 9795 16:14:57 -69.463354 0.0101 BFGS: 9796 16:14:57 -69.394255 0.0054 BFGS: 9797 16:14:57 -69.420368 0.0051 BFGS: 9798 16:14:57 -69.489697 0.0105 BFGS: 9799 16:14:57 -69.444711 0.0049 BFGS: 9800 16:14:57 -69.459822 0.0047 BFGS: 9801 16:14:57 -69.529350 0.0112 BFGS: 9802 16:14:57 -69.481057 0.0104 BFGS: 9803 16:14:57 -69.411875 0.0052 BFGS: 9804 16:14:57 -69.436770 0.0050 BFGS: 9805 16:14:57 -69.506169 0.0108 BFGS: 9806 16:14:57 -69.459972 0.0047 BFGS: 9807 16:14:57 -69.474353 0.0103 BFGS: 9808 16:14:57 -69.464440 0.0101 BFGS: 9809 16:14:57 -69.395374 0.0054 BFGS: 9810 16:14:57 -69.421395 0.0051 BFGS: 9811 16:14:57 -69.490695 0.0106 BFGS: 9812 16:14:57 -69.445655 0.0049 BFGS: 9813 16:14:57 -69.460737 0.0047 BFGS: 9814 16:14:57 -69.530243 0.0112 BFGS: 9815 16:14:57 -69.481900 0.0104 BFGS: 9816 16:14:57 -69.412746 0.0052 BFGS: 9817 16:14:57 -69.437569 0.0050 BFGS: 9818 16:14:57 -69.506937 0.0108 BFGS: 9819 16:14:57 -69.460704 0.0047 BFGS: 9820 16:14:57 -69.475060 0.0103 BFGS: 9821 16:14:57 -69.465152 0.0101 BFGS: 9822 16:14:57 -69.396122 0.0054 BFGS: 9823 16:14:57 -69.422077 0.0051 BFGS: 9824 16:14:57 -69.491345 0.0106 BFGS: 9825 16:14:57 -69.446277 0.0049 BFGS: 9826 16:14:57 -69.460963 0.0101 BFGS: 9827 16:14:57 -69.451442 0.0048 BFGS: 9828 16:14:57 -69.454799 0.0048 BFGS: 9829 16:14:57 -69.524408 0.0111 BFGS: 9830 16:14:57 -69.476411 0.0103 BFGS: 9831 16:14:57 -69.407158 0.0053 BFGS: 9832 16:14:57 -69.432408 0.0050 BFGS: 9833 16:14:57 -69.501880 0.0107 BFGS: 9834 16:14:57 -69.455940 0.0048 BFGS: 9835 16:14:57 -69.470435 0.0102 BFGS: 9836 16:14:57 -69.460884 0.0047 BFGS: 9837 16:14:57 -69.463775 0.0101 BFGS: 9838 16:14:57 -69.461592 0.0101 BFGS: 9839 16:14:57 -69.392639 0.0054 BFGS: 9840 16:14:57 -69.418809 0.0051 BFGS: 9841 16:14:57 -69.487980 0.0105 BFGS: 9842 16:14:57 -69.443205 0.0049 BFGS: 9843 16:14:57 -69.458316 0.0047 BFGS: 9844 16:14:57 -69.527682 0.0112 BFGS: 9845 16:14:57 -69.479605 0.0104 BFGS: 9846 16:14:57 -69.410584 0.0052 BFGS: 9847 16:14:57 -69.435511 0.0050 BFGS: 9848 16:14:57 -69.504753 0.0108 BFGS: 9849 16:14:57 -69.458748 0.0047 BFGS: 9850 16:14:57 -69.473126 0.0103 BFGS: 9851 16:14:57 -69.463233 0.0101 BFGS: 9852 16:14:57 -69.394329 0.0054 BFGS: 9853 16:14:57 -69.420361 0.0051 BFGS: 9854 16:14:57 -69.489498 0.0105 BFGS: 9855 16:14:57 -69.444635 0.0049 BFGS: 9856 16:14:57 -69.459706 0.0047 BFGS: 9857 16:14:57 -69.529045 0.0112 BFGS: 9858 16:14:57 -69.480888 0.0104 BFGS: 9859 16:14:57 -69.411899 0.0052 BFGS: 9860 16:14:57 -69.436722 0.0050 BFGS: 9861 16:14:57 -69.505929 0.0108 BFGS: 9862 16:14:57 -69.459861 0.0047 BFGS: 9863 16:14:58 -69.474204 0.0103 BFGS: 9864 16:14:58 -69.464317 0.0101 BFGS: 9865 16:14:58 -69.395446 0.0054 BFGS: 9866 16:14:58 -69.421387 0.0051 BFGS: 9867 16:14:58 -69.490495 0.0106 BFGS: 9868 16:14:58 -69.445579 0.0049 BFGS: 9869 16:14:58 -69.460621 0.0047 BFGS: 9870 16:14:58 -69.529936 0.0112 BFGS: 9871 16:14:58 -69.481731 0.0104 BFGS: 9872 16:14:58 -69.412770 0.0052 BFGS: 9873 16:14:58 -69.437521 0.0050 BFGS: 9874 16:14:58 -69.506700 0.0108 BFGS: 9875 16:14:58 -69.460594 0.0047 BFGS: 9876 16:14:58 -69.474913 0.0103 BFGS: 9877 16:14:58 -69.465030 0.0101 BFGS: 9878 16:14:58 -69.396191 0.0054 BFGS: 9879 16:14:58 -69.422068 0.0051 BFGS: 9880 16:14:58 -69.491146 0.0106 BFGS: 9881 16:14:58 -69.446201 0.0049 BFGS: 9882 16:14:58 -69.461222 0.0047 BFGS: 9883 16:14:58 -69.530515 0.0112 BFGS: 9884 16:14:58 -69.482282 0.0104 BFGS: 9885 16:14:58 -69.413347 0.0052 BFGS: 9886 16:14:58 -69.438048 0.0049 BFGS: 9887 16:14:58 -69.507198 0.0108 BFGS: 9888 16:14:58 -69.461074 0.0047 BFGS: 9889 16:14:58 -69.475374 0.0103 BFGS: 9890 16:14:58 -69.465496 0.0101 BFGS: 9891 16:14:58 -69.396683 0.0054 BFGS: 9892 16:14:58 -69.422515 0.0051 BFGS: 9893 16:14:58 -69.491568 0.0106 BFGS: 9894 16:14:58 -69.446608 0.0049 BFGS: 9895 16:14:58 -69.461239 0.0101 BFGS: 9896 16:14:58 -69.451746 0.0048 BFGS: 9897 16:14:58 -69.455090 0.0048 BFGS: 9898 16:14:58 -69.524479 0.0111 BFGS: 9899 16:14:58 -69.476609 0.0103 BFGS: 9900 16:14:58 -69.407573 0.0053 BFGS: 9901 16:14:58 -69.432713 0.0050 BFGS: 9902 16:14:58 -69.501969 0.0107 BFGS: 9903 16:14:58 -69.456149 0.0048 BFGS: 9904 16:14:58 -69.470592 0.0102 BFGS: 9905 16:14:58 -69.461071 0.0047 BFGS: 9906 16:14:58 -69.463948 0.0101 BFGS: 9907 16:14:58 -69.461773 0.0101 BFGS: 9908 16:14:58 -69.393042 0.0054 BFGS: 9909 16:14:58 -69.419098 0.0051 BFGS: 9910 16:14:58 -69.488054 0.0105 BFGS: 9911 16:14:58 -69.443396 0.0049 BFGS: 9912 16:14:58 -69.458456 0.0047 BFGS: 9913 16:14:58 -69.527610 0.0112 BFGS: 9914 16:14:58 -69.479666 0.0104 BFGS: 9915 16:14:58 -69.410861 0.0052 BFGS: 9916 16:14:58 -69.435689 0.0050 BFGS: 9917 16:14:58 -69.504716 0.0108 BFGS: 9918 16:14:58 -69.458839 0.0047 BFGS: 9919 16:14:58 -69.473168 0.0103 BFGS: 9920 16:14:58 -69.463305 0.0101 BFGS: 9921 16:14:58 -69.394620 0.0054 BFGS: 9922 16:14:58 -69.420548 0.0051 BFGS: 9923 16:14:58 -69.489470 0.0105 BFGS: 9924 16:14:58 -69.444732 0.0049 BFGS: 9925 16:14:58 -69.459753 0.0047 BFGS: 9926 16:14:58 -69.528880 0.0112 BFGS: 9927 16:14:58 -69.480864 0.0104 BFGS: 9928 16:14:58 -69.412090 0.0052 BFGS: 9929 16:14:58 -69.436820 0.0050 BFGS: 9930 16:14:58 -69.505815 0.0108 BFGS: 9931 16:14:58 -69.459879 0.0047 BFGS: 9932 16:14:58 -69.474176 0.0103 BFGS: 9933 16:14:58 -69.464318 0.0101 BFGS: 9934 16:14:58 -69.395663 0.0054 BFGS: 9935 16:14:58 -69.421506 0.0051 BFGS: 9936 16:14:58 -69.490400 0.0106 BFGS: 9937 16:14:58 -69.445613 0.0049 BFGS: 9938 16:14:58 -69.460607 0.0047 BFGS: 9939 16:14:58 -69.529714 0.0112 BFGS: 9940 16:14:58 -69.481651 0.0104 BFGS: 9941 16:14:58 -69.412904 0.0052 BFGS: 9942 16:14:58 -69.437567 0.0049 BFGS: 9943 16:14:58 -69.506534 0.0108 BFGS: 9944 16:14:58 -69.460564 0.0047 BFGS: 9945 16:14:58 -69.474838 0.0103 BFGS: 9946 16:14:58 -69.464985 0.0101 BFGS: 9947 16:14:58 -69.396361 0.0054 BFGS: 9948 16:14:58 -69.422143 0.0051 BFGS: 9949 16:14:58 -69.491007 0.0106 BFGS: 9950 16:14:58 -69.446194 0.0049 BFGS: 9951 16:14:58 -69.461169 0.0047 BFGS: 9952 16:14:58 -69.530250 0.0112 BFGS: 9953 16:14:58 -69.482165 0.0104 BFGS: 9954 16:14:58 -69.413444 0.0052 BFGS: 9955 16:14:58 -69.438060 0.0049 BFGS: 9956 16:14:58 -69.506999 0.0108 BFGS: 9957 16:14:58 -69.461012 0.0047 BFGS: 9958 16:14:58 -69.475269 0.0103 BFGS: 9959 16:14:58 -69.465420 0.0101 BFGS: 9960 16:14:58 -69.396828 0.0054 BFGS: 9961 16:14:58 -69.422566 0.0051 BFGS: 9962 16:14:58 -69.491403 0.0106 BFGS: 9963 16:14:58 -69.446578 0.0049 BFGS: 9964 16:14:58 -69.461162 0.0101 BFGS: 9965 16:14:58 -69.451700 0.0048 BFGS: 9966 16:14:58 -69.455032 0.0048 BFGS: 9967 16:14:58 -69.524226 0.0111 BFGS: 9968 16:14:58 -69.476491 0.0103 BFGS: 9969 16:14:58 -69.407660 0.0053 BFGS: 9970 16:14:58 -69.432718 0.0050 BFGS: 9971 16:14:58 -69.501770 0.0107 BFGS: 9972 16:14:58 -69.456082 0.0048 BFGS: 9973 16:14:58 -69.470483 0.0102 BFGS: 9974 16:14:58 -69.460989 0.0047 BFGS: 9975 16:14:58 -69.463858 0.0101 BFGS: 9976 16:14:58 -69.461689 0.0101 BFGS: 9977 16:14:58 -69.393152 0.0054 BFGS: 9978 16:14:58 -69.419125 0.0051 BFGS: 9979 16:14:58 -69.487879 0.0105 BFGS: 9980 16:14:58 -69.443348 0.0049 BFGS: 9981 16:14:58 -69.458365 0.0047 BFGS: 9982 16:14:58 -69.527313 0.0112 BFGS: 9983 16:14:58 -69.479515 0.0104 BFGS: 9984 16:14:58 -69.410920 0.0052 BFGS: 9985 16:14:58 -69.435666 0.0050 BFGS: 9986 16:14:58 -69.504485 0.0108 BFGS: 9987 16:14:58 -69.458746 0.0047 BFGS: 9988 16:14:58 -69.473033 0.0103 BFGS: 9989 16:14:58 -69.463198 0.0101 BFGS: 9990 16:14:58 -69.394725 0.0054 BFGS: 9991 16:14:58 -69.420564 0.0051 BFGS: 9992 16:14:58 -69.489277 0.0105 BFGS: 9993 16:14:58 -69.444672 0.0049 BFGS: 9994 16:14:58 -69.459649 0.0047 BFGS: 9995 16:14:58 -69.528572 0.0112 BFGS: 9996 16:14:58 -69.480701 0.0104 BFGS: 9997 16:14:58 -69.412136 0.0052 BFGS: 9998 16:14:58 -69.436786 0.0050 BFGS: 9999 16:14:58 -69.505574 0.0108 BFGS: 10000 16:14:58 -69.459776 0.0047 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00014773928737926896 eV/Angstrom Maximum stress component: 6.930267339352797e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.28246202e-04 0.00000000e+00 7.50290087e-01] [9.99871754e-01 1.00000000e+00 2.49709913e-01] [5.00128246e-01 5.00000000e-01 7.50290087e-01] [4.99871754e-01 5.00000000e-01 2.49709913e-01] [4.99868251e-01 4.14887310e-18 2.49770858e-01] [5.00131749e-01 1.00000000e+00 7.50229142e-01] [9.99868251e-01 5.00000000e-01 2.49770858e-01] [1.31749000e-04 5.00000000e-01 7.50229142e-01] [2.50135330e-01 7.49971693e-01 2.50266234e-01] [7.49864670e-01 7.49971693e-01 7.49733766e-01] [7.50135330e-01 2.49971693e-01 2.50266234e-01] [2.49864670e-01 2.49971693e-01 7.49733766e-01] [7.49864670e-01 2.50028307e-01 7.49733766e-01] [2.50135330e-01 2.50028307e-01 2.50266234e-01] [2.49864670e-01 7.50028307e-01 7.49733766e-01] [7.50135330e-01 7.50028307e-01 2.50266234e-01]] cellpar = Cell([[22.253521863497806, 4.103707315114055e-15, -2.8727809152425734], [1.1030063168116546e-15, 13.062305280308667, 1.3532438579782377e-14], [-6.197953980589058, 3.5367910125667746e-15, 11.536527248946514]]) forces = [[-3.77728335e-05 -7.34869164e-20 -1.47739287e-04] [ 3.77728335e-05 7.34869164e-20 1.47739287e-04] [-3.77728335e-05 -7.34869164e-20 -1.47739287e-04] [ 3.77728335e-05 7.34869164e-20 1.47739287e-04] [ 1.29632418e-04 3.12550168e-20 1.27663211e-07] [-1.29632418e-04 -3.12550168e-20 -1.27663211e-07] [ 1.29632418e-04 3.12550168e-20 1.27663211e-07] [-1.29632418e-04 -3.12550168e-20 -1.27663211e-07] [-9.69838488e-05 4.86492217e-05 -1.45918550e-04] [ 9.69838488e-05 4.86492217e-05 1.45918550e-04] [-9.69838488e-05 4.86492217e-05 -1.45918550e-04] [ 9.69838488e-05 4.86492217e-05 1.45918550e-04] [ 9.69838488e-05 -4.86492217e-05 1.45918550e-04] [-9.69838488e-05 -4.86492217e-05 -1.45918550e-04] [ 9.69838488e-05 -4.86492217e-05 1.45918550e-04] [-9.69838488e-05 -4.86492217e-05 -1.45918550e-04]] stress = [ 4.18789055e-05 4.45653740e-05 6.93026734e-05 -2.12364113e-20 -5.13393190e-06 1.01031688e-20] energy per atom = -4.34123602730465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_mC2_12_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.