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_WangShinShin_2019_CrO__SM_295921111679_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 -162.976781 155.6778 BFGS: 1 16:11:54 -267.331382 110.5998 BFGS: 2 16:11:54 -299.103218 99.9093 BFGS: 3 16:11:54 -316.447520 92.5310 BFGS: 4 16:11:54 -328.443150 91.7513 BFGS: 5 16:11:54 -338.980471 83.5846 BFGS: 6 16:11:54 -347.029046 80.5255 BFGS: 7 16:11:54 -353.637169 77.6370 BFGS: 8 16:11:54 -359.878927 74.8577 BFGS: 9 16:11:54 -366.152421 71.9465 BFGS: 10 16:11:54 -372.429304 69.0184 BFGS: 11 16:11:54 -378.651666 66.0751 BFGS: 12 16:11:54 -384.555273 63.2205 BFGS: 13 16:11:54 -389.870171 60.5642 BFGS: 14 16:11:54 -394.499540 58.1426 BFGS: 15 16:11:54 -398.482797 55.9355 BFGS: 16 16:11:54 -401.925320 53.8984 BFGS: 17 16:11:54 -404.305452 52.2358 BFGS: 18 16:11:54 -407.373451 50.2432 BFGS: 19 16:11:54 -410.238112 48.4776 BFGS: 20 16:11:54 -413.001466 46.8080 BFGS: 21 16:11:54 -415.731643 45.0836 BFGS: 22 16:11:54 -418.440000 43.2709 BFGS: 23 16:11:54 -421.089017 41.3727 BFGS: 24 16:11:54 -423.602066 39.4243 BFGS: 25 16:11:54 -425.889859 37.4809 BFGS: 26 16:11:54 -427.881504 35.6008 BFGS: 27 16:11:54 -429.537378 33.8297 BFGS: 28 16:11:54 -430.857605 32.1947 BFGS: 29 16:11:54 -431.863939 30.7048 BFGS: 30 16:11:54 -432.812597 29.1967 BFGS: 31 16:11:54 -433.718115 27.7158 BFGS: 32 16:11:54 -434.562147 26.2560 BFGS: 33 16:11:54 -435.336097 24.8283 BFGS: 34 16:11:54 -436.035423 23.4421 BFGS: 35 16:11:54 -436.662045 22.1051 BFGS: 36 16:11:54 -437.214040 20.8232 BFGS: 37 16:11:54 -437.695961 19.6007 BFGS: 38 16:11:54 -438.111091 18.4402 BFGS: 39 16:11:54 -438.462900 17.3427 BFGS: 40 16:11:54 -438.759607 16.3963 BFGS: 41 16:11:54 -439.004956 15.9922 BFGS: 42 16:11:54 -439.205129 15.6217 BFGS: 43 16:11:54 -439.364591 15.2816 BFGS: 44 16:11:54 -439.487795 14.9687 BFGS: 45 16:11:54 -439.578465 14.6801 BFGS: 46 16:11:54 -439.639954 14.4913 BFGS: 47 16:11:54 -439.674995 14.4326 BFGS: 48 16:11:54 -439.684897 14.3687 BFGS: 49 16:11:54 -439.673393 14.3002 BFGS: 50 16:11:54 -439.641022 14.2271 BFGS: 51 16:11:54 -439.587978 14.1500 BFGS: 52 16:11:54 -439.516808 14.0691 BFGS: 53 16:11:54 -439.426615 13.9849 BFGS: 54 16:11:54 -439.320752 13.8973 BFGS: 55 16:11:54 -439.197395 13.8069 BFGS: 56 16:11:54 -439.058813 13.7138 BFGS: 57 16:11:54 -438.904496 13.6182 BFGS: 58 16:11:54 -438.734911 13.5206 BFGS: 59 16:11:54 -438.550393 13.4210 BFGS: 60 16:11:54 -438.351394 13.3198 BFGS: 61 16:11:54 -438.138256 13.2170 BFGS: 62 16:11:54 -437.911410 13.1128 BFGS: 63 16:11:54 -437.670804 13.0075 BFGS: 64 16:11:54 -437.415481 12.9012 BFGS: 65 16:11:54 -437.148297 12.7940 BFGS: 66 16:11:54 -436.869649 12.6857 BFGS: 67 16:11:54 -436.577926 12.5767 BFGS: 68 16:11:54 -436.275271 12.4669 BFGS: 69 16:11:54 -435.961013 12.3564 BFGS: 70 16:11:54 -435.635534 12.2453 BFGS: 71 16:11:54 -435.298051 12.1337 BFGS: 72 16:11:54 -434.950741 12.0215 BFGS: 73 16:11:54 -434.592871 11.9089 BFGS: 74 16:11:54 -434.223777 11.7957 BFGS: 75 16:11:54 -433.844545 11.6822 BFGS: 76 16:11:54 -433.456365 11.5681 BFGS: 77 16:11:54 -433.058340 11.4536 BFGS: 78 16:11:54 -432.649775 11.3387 BFGS: 79 16:11:54 -432.232552 11.2233 BFGS: 80 16:11:54 -431.803984 11.1078 BFGS: 81 16:11:54 -431.367801 10.9914 BFGS: 82 16:11:54 -430.921151 10.8745 BFGS: 83 16:11:54 -430.465843 10.7572 BFGS: 84 16:11:54 -430.000309 10.6393 BFGS: 85 16:11:54 -429.525344 10.5209 BFGS: 86 16:11:54 -429.040191 10.4020 BFGS: 87 16:11:54 -428.544421 10.2827 BFGS: 88 16:11:54 -428.037186 10.1629 BFGS: 89 16:11:54 -427.533431 10.0458 BFGS: 90 16:11:54 -427.035101 9.9321 BFGS: 91 16:11:54 -426.542036 9.8220 BFGS: 92 16:11:54 -426.054731 9.7152 BFGS: 93 16:11:54 -425.574563 9.6114 BFGS: 94 16:11:54 -425.099868 9.5565 BFGS: 95 16:11:54 -424.631313 9.5197 BFGS: 96 16:11:54 -424.167784 9.4849 BFGS: 97 16:11:54 -423.713359 9.4518 BFGS: 98 16:11:54 -423.265167 9.4205 BFGS: 99 16:11:54 -422.825072 9.3908 BFGS: 100 16:11:54 -422.392620 9.3626 BFGS: 101 16:11:54 -421.968792 9.3359 BFGS: 102 16:11:54 -421.553721 9.3106 BFGS: 103 16:11:54 -421.148372 9.2866 BFGS: 104 16:11:54 -420.752774 9.2637 BFGS: 105 16:11:54 -420.368570 9.2419 BFGS: 106 16:11:54 -419.996107 9.2210 BFGS: 107 16:11:54 -419.634538 9.2010 BFGS: 108 16:11:54 -419.286753 9.1815 BFGS: 109 16:11:54 -418.950706 9.1624 BFGS: 110 16:11:54 -418.627252 9.1436 BFGS: 111 16:11:55 -418.316001 9.1246 BFGS: 112 16:11:55 -418.014851 9.1051 BFGS: 113 16:11:55 -417.710294 9.0833 BFGS: 114 16:11:55 -417.428418 9.0622 BFGS: 115 16:11:55 -417.185784 9.0425 BFGS: 116 16:11:55 -416.995507 9.0241 BFGS: 117 16:11:55 -416.864593 9.0054 BFGS: 118 16:11:55 -416.784014 8.9834 BFGS: 119 16:11:55 -416.743993 8.9555 BFGS: 120 16:11:55 -416.738330 8.9206 BFGS: 121 16:11:55 -416.767221 8.8781 BFGS: 122 16:11:55 -416.834285 8.8274 BFGS: 123 16:11:55 -416.940942 8.7681 BFGS: 124 16:11:55 -417.093556 8.6991 BFGS: 125 16:11:55 -417.297478 8.6194 BFGS: 126 16:11:55 -417.557205 8.5281 BFGS: 127 16:11:55 -417.878799 8.4242 BFGS: 128 16:11:55 -418.267873 8.3064 BFGS: 129 16:11:55 -418.733267 8.1735 BFGS: 130 16:11:55 -419.285286 8.0242 BFGS: 131 16:11:55 -419.936105 7.8570 BFGS: 132 16:11:55 -420.646430 7.6867 BFGS: 133 16:11:55 -421.369054 7.5123 BFGS: 134 16:11:55 -422.042102 7.3369 BFGS: 135 16:11:55 -422.621147 7.3289 BFGS: 136 16:11:55 -423.027430 7.3820 BFGS: 137 16:11:55 -423.264679 7.4144 BFGS: 138 16:11:55 -423.366612 7.4300 BFGS: 139 16:11:55 -423.358851 7.4330 BFGS: 140 16:11:55 -423.270243 7.4260 BFGS: 141 16:11:55 -423.117332 7.4117 BFGS: 142 16:11:55 -422.913701 7.3917 BFGS: 143 16:11:55 -422.669506 7.3671 BFGS: 144 16:11:55 -422.392349 7.3391 BFGS: 145 16:11:55 -422.088048 7.3081 BFGS: 146 16:11:55 -421.760200 7.2747 BFGS: 147 16:11:55 -421.414041 7.0946 BFGS: 148 16:11:55 -421.093018 7.2046 BFGS: 149 16:11:55 -420.728536 7.0227 BFGS: 150 16:11:55 -420.382545 6.9853 BFGS: 151 16:11:55 -420.023460 6.9466 BFGS: 152 16:11:55 -419.652929 6.9068 BFGS: 153 16:11:55 -419.271432 6.8662 BFGS: 154 16:11:55 -418.881825 6.8247 BFGS: 155 16:11:55 -418.484200 6.7826 BFGS: 156 16:11:55 -418.079332 6.7399 BFGS: 157 16:11:55 -417.667949 6.6968 BFGS: 158 16:11:55 -417.250726 6.6532 BFGS: 159 16:11:55 -416.828208 6.6093 BFGS: 160 16:11:55 -416.400878 6.5651 BFGS: 161 16:11:55 -415.968819 6.5207 BFGS: 162 16:11:55 -415.531454 6.4764 BFGS: 163 16:11:55 -415.092386 6.4316 BFGS: 164 16:11:55 -414.649160 6.3867 BFGS: 165 16:11:55 -414.203990 6.3416 BFGS: 166 16:11:55 -413.756171 6.2965 BFGS: 167 16:11:55 -413.306070 6.2514 BFGS: 168 16:11:55 -412.853742 6.2062 BFGS: 169 16:11:55 -412.399543 6.1610 BFGS: 170 16:11:55 -411.942739 6.1158 BFGS: 171 16:11:55 -411.484454 6.0707 BFGS: 172 16:11:55 -411.025650 6.0256 BFGS: 173 16:11:55 -410.564769 5.9806 BFGS: 174 16:11:55 -410.103668 5.9356 BFGS: 175 16:11:55 -409.640752 5.8907 BFGS: 176 16:11:55 -409.177894 5.8459 BFGS: 177 16:11:55 -408.714343 5.8013 BFGS: 178 16:11:55 -408.249009 5.7569 BFGS: 179 16:11:55 -407.784336 5.7124 BFGS: 180 16:11:55 -407.319153 5.6681 BFGS: 181 16:11:55 -406.853670 5.6240 BFGS: 182 16:11:55 -406.387838 5.5800 BFGS: 183 16:11:55 -405.921843 5.5362 BFGS: 184 16:11:55 -405.455674 5.4925 BFGS: 185 16:11:55 -404.988500 5.4490 BFGS: 186 16:11:55 -404.522211 5.4057 BFGS: 187 16:11:55 -404.055884 5.3626 BFGS: 188 16:11:55 -403.589628 5.3197 BFGS: 189 16:11:55 -403.123456 5.2770 BFGS: 190 16:11:55 -402.657388 5.2345 BFGS: 191 16:11:55 -402.191524 5.1922 BFGS: 192 16:11:55 -401.725849 5.1501 BFGS: 193 16:11:55 -401.260287 4.8908 BFGS: 194 16:11:55 -400.818945 4.8502 BFGS: 195 16:11:55 -400.374750 4.8098 BFGS: 196 16:11:55 -399.929965 4.7696 BFGS: 197 16:11:55 -399.484008 4.7297 BFGS: 198 16:11:55 -399.037090 4.6899 BFGS: 199 16:11:55 -398.589414 4.6504 BFGS: 200 16:11:55 -398.142013 4.6109 BFGS: 201 16:11:55 -397.693223 4.5718 BFGS: 202 16:11:55 -397.244016 4.5330 BFGS: 203 16:11:55 -396.794477 4.4943 BFGS: 204 16:11:55 -396.344510 4.4560 BFGS: 205 16:11:55 -395.893731 4.4179 BFGS: 206 16:11:55 -395.443742 4.3801 BFGS: 207 16:11:55 -394.993720 4.3425 BFGS: 208 16:11:55 -394.543771 4.3052 BFGS: 209 16:11:55 -394.093921 4.2682 BFGS: 210 16:11:55 -393.644167 4.2314 BFGS: 211 16:11:55 -393.194393 4.1949 BFGS: 212 16:11:55 -392.745098 4.1587 BFGS: 213 16:11:55 -392.295810 4.1229 BFGS: 214 16:11:55 -391.847067 4.0872 BFGS: 215 16:11:55 -391.398685 4.0519 BFGS: 216 16:11:55 -390.950635 4.0169 BFGS: 217 16:11:55 -390.503002 3.9822 BFGS: 218 16:11:55 -390.055777 3.9478 BFGS: 219 16:11:55 -389.609022 3.9137 BFGS: 220 16:11:55 -389.162712 3.8799 BFGS: 221 16:11:55 -388.716897 3.8464 BFGS: 222 16:11:55 -388.271603 3.8132 BFGS: 223 16:11:55 -387.827719 3.7802 BFGS: 224 16:11:55 -387.383494 3.7477 BFGS: 225 16:11:55 -386.939804 3.7155 BFGS: 226 16:11:55 -386.496710 3.6836 BFGS: 227 16:11:55 -386.054170 3.6520 BFGS: 228 16:11:55 -385.612208 3.6207 BFGS: 229 16:11:55 -385.170860 3.5898 BFGS: 230 16:11:55 -384.730108 3.5592 BFGS: 231 16:11:55 -384.289953 3.5289 BFGS: 232 16:11:55 -383.850413 3.4989 BFGS: 233 16:11:55 -383.411490 3.4693 BFGS: 234 16:11:55 -382.973180 3.4399 BFGS: 235 16:11:55 -382.535464 3.4109 BFGS: 236 16:11:55 -382.097595 3.1911 BFGS: 237 16:11:55 -381.674761 3.1635 BFGS: 238 16:11:55 -381.251784 3.1362 BFGS: 239 16:11:56 -380.828752 3.1092 BFGS: 240 16:11:56 -380.404790 3.0825 BFGS: 241 16:11:56 -379.981799 3.0561 BFGS: 242 16:11:56 -379.557954 3.0300 BFGS: 243 16:11:56 -379.135118 3.0041 BFGS: 244 16:11:56 -378.712433 2.9786 BFGS: 245 16:11:56 -378.289005 2.9533 BFGS: 246 16:11:56 -377.866696 2.9283 BFGS: 247 16:11:56 -377.444545 2.9036 BFGS: 248 16:11:56 -377.022652 2.8792 BFGS: 249 16:11:56 -376.600102 2.8550 BFGS: 250 16:11:56 -376.178718 2.8312 BFGS: 251 16:11:56 -375.757601 2.8076 BFGS: 252 16:11:56 -375.336801 2.7843 BFGS: 253 16:11:56 -374.916268 2.7612 BFGS: 254 16:11:56 -374.496062 2.7384 BFGS: 255 16:11:56 -374.076180 2.7159 BFGS: 256 16:11:56 -373.653056 2.6941 BFGS: 257 16:11:56 -373.232061 2.6722 BFGS: 258 16:11:56 -372.813196 2.6505 BFGS: 259 16:11:56 -372.394279 2.6290 BFGS: 260 16:11:56 -371.975934 2.6078 BFGS: 261 16:11:56 -371.558191 2.5868 BFGS: 262 16:11:56 -371.140852 2.5661 BFGS: 263 16:11:56 -370.723854 2.5456 BFGS: 264 16:11:56 -370.307268 2.5254 BFGS: 265 16:11:56 -369.891090 2.5054 BFGS: 266 16:11:56 -369.474423 2.4858 BFGS: 267 16:11:56 -369.059054 2.4663 BFGS: 268 16:11:56 -368.644110 2.4470 BFGS: 269 16:11:56 -368.229576 2.4279 BFGS: 270 16:11:56 -367.815494 2.4090 BFGS: 271 16:11:56 -367.402733 2.3903 BFGS: 272 16:11:56 -366.989561 2.3719 BFGS: 273 16:11:56 -366.576820 2.3536 BFGS: 274 16:11:56 -366.164532 2.3356 BFGS: 275 16:11:56 -365.751849 2.3177 BFGS: 276 16:11:56 -365.340534 2.3001 BFGS: 277 16:11:56 -364.928823 2.2828 BFGS: 278 16:11:56 -364.518486 2.2655 BFGS: 279 16:11:56 -364.108644 2.2484 BFGS: 280 16:11:56 -363.699314 2.2315 BFGS: 281 16:11:56 -363.290526 2.2148 BFGS: 282 16:11:56 -362.882246 2.1982 BFGS: 283 16:11:56 -362.474496 2.1818 BFGS: 284 16:11:56 -362.067268 2.1655 BFGS: 285 16:11:56 -361.660602 2.1494 BFGS: 286 16:11:56 -361.254477 2.1335 BFGS: 287 16:11:56 -360.848922 2.1176 BFGS: 288 16:11:56 -360.443931 2.1020 BFGS: 289 16:11:56 -360.039492 2.0864 BFGS: 290 16:11:56 -359.635655 2.0710 BFGS: 291 16:11:56 -359.232388 2.0558 BFGS: 292 16:11:56 -358.829727 2.0406 BFGS: 293 16:11:56 -358.427636 2.0256 BFGS: 294 16:11:56 -358.026165 2.0107 BFGS: 295 16:11:56 -357.625290 1.9958 BFGS: 296 16:11:56 -357.225042 1.9811 BFGS: 297 16:11:56 -356.825403 1.9665 BFGS: 298 16:11:56 -356.426383 1.9520 BFGS: 299 16:11:56 -356.028002 1.9376 BFGS: 300 16:11:56 -355.630271 1.9232 BFGS: 301 16:11:56 -355.233158 1.9089 BFGS: 302 16:11:56 -354.836703 1.8948 BFGS: 303 16:11:56 -354.440900 1.8806 BFGS: 304 16:11:56 -354.045761 1.8666 BFGS: 305 16:11:56 -353.651285 1.8526 BFGS: 306 16:11:56 -353.257503 1.8386 BFGS: 307 16:11:56 -352.864348 1.8247 BFGS: 308 16:11:56 -352.471945 1.8109 BFGS: 309 16:11:56 -352.076716 1.7972 BFGS: 310 16:11:56 -351.685681 1.7834 BFGS: 311 16:11:56 -351.295356 1.7697 BFGS: 312 16:11:56 -350.905755 1.7559 BFGS: 313 16:11:56 -350.516019 1.7423 BFGS: 314 16:11:56 -350.127860 1.7286 BFGS: 315 16:11:56 -349.738753 1.7151 BFGS: 316 16:11:56 -349.352111 1.7014 BFGS: 317 16:11:56 -348.966242 1.6878 BFGS: 318 16:11:56 -348.581161 1.6741 BFGS: 319 16:11:56 -348.196009 1.6605 BFGS: 320 16:11:56 -347.812537 1.6469 BFGS: 321 16:11:56 -347.429855 1.6332 BFGS: 322 16:11:56 -347.048013 1.6196 BFGS: 323 16:11:56 -346.667042 1.6059 BFGS: 324 16:11:56 -346.286901 1.5922 BFGS: 325 16:11:56 -345.907434 1.4229 BFGS: 326 16:11:56 -345.552213 1.4214 BFGS: 327 16:11:56 -345.198495 1.4212 BFGS: 328 16:11:56 -344.844924 1.4216 BFGS: 329 16:11:56 -344.493278 1.4224 BFGS: 330 16:11:56 -344.142706 1.4233 BFGS: 331 16:11:56 -343.793203 1.4242 BFGS: 332 16:11:56 -343.444762 1.4248 BFGS: 333 16:11:56 -343.097426 1.4251 BFGS: 334 16:11:56 -342.751198 1.4250 BFGS: 335 16:11:56 -342.406097 1.4245 BFGS: 336 16:11:56 -342.062142 1.4235 BFGS: 337 16:11:56 -341.719363 1.4220 BFGS: 338 16:11:56 -341.378670 1.4200 BFGS: 339 16:11:56 -341.037407 1.4174 BFGS: 340 16:11:56 -340.698276 1.4143 BFGS: 341 16:11:56 -340.360414 1.4107 BFGS: 342 16:11:56 -340.023854 1.4064 BFGS: 343 16:11:56 -339.688615 1.4017 BFGS: 344 16:11:56 -339.353845 1.3964 BFGS: 345 16:11:56 -339.020465 1.3929 BFGS: 346 16:11:56 -338.689395 1.3913 BFGS: 347 16:11:56 -338.359819 1.3895 BFGS: 348 16:11:56 -338.031725 1.3876 BFGS: 349 16:11:56 -337.705210 1.3855 BFGS: 350 16:11:56 -337.380287 1.3834 BFGS: 351 16:11:56 -337.057029 1.3812 BFGS: 352 16:11:56 -336.735507 1.3791 BFGS: 353 16:11:56 -336.415758 1.3770 BFGS: 354 16:11:56 -336.097880 1.3749 BFGS: 355 16:11:56 -335.781957 1.3730 BFGS: 356 16:11:56 -335.468034 1.3712 BFGS: 357 16:11:56 -335.155787 1.3695 BFGS: 358 16:11:57 -334.846220 1.3681 BFGS: 359 16:11:57 -334.538986 1.3669 BFGS: 360 16:11:57 -334.234244 1.3660 BFGS: 361 16:11:57 -333.932125 1.3653 BFGS: 362 16:11:57 -333.632799 1.3648 BFGS: 363 16:11:57 -333.336440 1.3646 BFGS: 364 16:11:57 -333.043256 1.3647 BFGS: 365 16:11:57 -332.753476 1.3649 BFGS: 366 16:11:57 -332.467364 1.3654 BFGS: 367 16:11:57 -332.185212 1.3660 BFGS: 368 16:11:57 -331.907346 1.3668 BFGS: 369 16:11:57 -331.634126 1.3676 BFGS: 370 16:11:57 -331.365106 1.3685 BFGS: 371 16:11:57 -331.101637 1.3693 BFGS: 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16:15:55 -308.949644 0.0000 BFGS: 9726 16:15:55 -308.949644 0.0000 BFGS: 9727 16:15:55 -308.949645 0.0000 BFGS: 9728 16:15:55 -308.949644 0.0000 BFGS: 9729 16:15:55 -308.949644 0.0000 BFGS: 9730 16:15:55 -308.949645 0.0000 BFGS: 9731 16:15:55 -308.949645 0.0000 BFGS: 9732 16:15:55 -308.949644 0.0000 BFGS: 9733 16:15:55 -308.949644 0.0000 BFGS: 9734 16:15:55 -308.949645 0.0000 BFGS: 9735 16:15:55 -308.949644 0.0000 BFGS: 9736 16:15:55 -308.949644 0.0000 BFGS: 9737 16:15:55 -308.949645 0.0000 BFGS: 9738 16:15:55 -308.949645 0.0000 BFGS: 9739 16:15:55 -308.949644 0.0000 BFGS: 9740 16:15:55 -308.949644 0.0000 BFGS: 9741 16:15:55 -308.949645 0.0000 BFGS: 9742 16:15:55 -308.949644 0.0000 BFGS: 9743 16:15:55 -308.949644 0.0000 BFGS: 9744 16:15:55 -308.949645 0.0000 BFGS: 9745 16:15:55 -308.949644 0.0000 BFGS: 9746 16:15:55 -308.949645 0.0000 BFGS: 9747 16:15:55 -308.949644 0.0000 BFGS: 9748 16:15:55 -308.949644 0.0000 BFGS: 9749 16:15:55 -308.949645 0.0000 BFGS: 9750 16:15:55 -308.949644 0.0000 BFGS: 9751 16:15:55 -308.949644 0.0000 BFGS: 9752 16:15:55 -308.949644 0.0000 BFGS: 9753 16:15:55 -308.949645 0.0000 BFGS: 9754 16:15:55 -308.949644 0.0000 BFGS: 9755 16:15:55 -308.949644 0.0000 BFGS: 9756 16:15:55 -308.949645 0.0000 BFGS: 9757 16:15:55 -308.949644 0.0000 BFGS: 9758 16:15:55 -308.949644 0.0000 BFGS: 9759 16:15:55 -308.949644 0.0000 BFGS: 9760 16:15:55 -308.949645 0.0000 BFGS: 9761 16:15:55 -308.949644 0.0000 BFGS: 9762 16:15:55 -308.949645 0.0000 BFGS: 9763 16:15:55 -308.949644 0.0000 BFGS: 9764 16:15:55 -308.949645 0.0000 BFGS: 9765 16:15:55 -308.949644 0.0000 BFGS: 9766 16:15:55 -308.949644 0.0000 BFGS: 9767 16:15:55 -308.949644 0.0000 BFGS: 9768 16:15:55 -308.949645 0.0000 BFGS: 9769 16:15:55 -308.949644 0.0000 BFGS: 9770 16:15:55 -308.949644 0.0000 BFGS: 9771 16:15:55 -308.949645 0.0000 BFGS: 9772 16:15:56 -308.949645 0.0000 BFGS: 9773 16:15:56 -308.949644 0.0000 BFGS: 9774 16:15:56 -308.949644 0.0000 BFGS: 9775 16:15:56 -308.949645 0.0000 BFGS: 9776 16:15:56 -308.949644 0.0000 BFGS: 9777 16:15:56 -308.949645 0.0000 BFGS: 9778 16:15:56 -308.949645 0.0000 BFGS: 9779 16:15:56 -308.949644 0.0000 BFGS: 9780 16:15:56 -308.949644 0.0000 BFGS: 9781 16:15:56 -308.949645 0.0000 BFGS: 9782 16:15:56 -308.949644 0.0000 BFGS: 9783 16:15:56 -308.949644 0.0000 BFGS: 9784 16:15:56 -308.949644 0.0000 BFGS: 9785 16:15:56 -308.949645 0.0000 BFGS: 9786 16:15:56 -308.949644 0.0000 BFGS: 9787 16:15:56 -308.949644 0.0000 BFGS: 9788 16:15:56 -308.949644 0.0000 BFGS: 9789 16:15:56 -308.949645 0.0000 BFGS: 9790 16:15:56 -308.949644 0.0000 BFGS: 9791 16:15:56 -308.949645 0.0000 BFGS: 9792 16:15:56 -308.949644 0.0000 BFGS: 9793 16:15:56 -308.949644 0.0000 BFGS: 9794 16:15:56 -308.949645 0.0000 BFGS: 9795 16:15:56 -308.949644 0.0000 BFGS: 9796 16:15:56 -308.949644 0.0000 BFGS: 9797 16:15:56 -308.949645 0.0000 BFGS: 9798 16:15:56 -308.949644 0.0000 BFGS: 9799 16:15:56 -308.949645 0.0000 BFGS: 9800 16:15:56 -308.949644 0.0000 BFGS: 9801 16:15:56 -308.949645 0.0000 BFGS: 9802 16:15:56 -308.949644 0.0000 BFGS: 9803 16:15:56 -308.949644 0.0000 BFGS: 9804 16:15:56 -308.949644 0.0000 BFGS: 9805 16:15:56 -308.949645 0.0000 BFGS: 9806 16:15:56 -308.949644 0.0000 BFGS: 9807 16:15:56 -308.949644 0.0000 BFGS: 9808 16:15:56 -308.949644 0.0000 BFGS: 9809 16:15:56 -308.949645 0.0000 BFGS: 9810 16:15:56 -308.949645 0.0000 BFGS: 9811 16:15:56 -308.949644 0.0000 BFGS: 9812 16:15:56 -308.949644 0.0000 BFGS: 9813 16:15:56 -308.949645 0.0000 BFGS: 9814 16:15:56 -308.949644 0.0000 BFGS: 9815 16:15:56 -308.949644 0.0000 BFGS: 9816 16:15:56 -308.949645 0.0000 BFGS: 9817 16:15:56 -308.949644 0.0000 BFGS: 9818 16:15:56 -308.949645 0.0000 BFGS: 9819 16:15:56 -308.949644 0.0000 BFGS: 9820 16:15:56 -308.949645 0.0000 BFGS: 9821 16:15:56 -308.949644 0.0000 BFGS: 9822 16:15:56 -308.949644 0.0000 BFGS: 9823 16:15:56 -308.949644 0.0000 BFGS: 9824 16:15:56 -308.949645 0.0000 BFGS: 9825 16:15:56 -308.949644 0.0000 BFGS: 9826 16:15:56 -308.949644 0.0000 BFGS: 9827 16:15:56 -308.949645 0.0000 BFGS: 9828 16:15:56 -308.949644 0.0000 BFGS: 9829 16:15:56 -308.949644 0.0000 BFGS: 9830 16:15:56 -308.949644 0.0000 BFGS: 9831 16:15:56 -308.949645 0.0000 BFGS: 9832 16:15:56 -308.949645 0.0000 BFGS: 9833 16:15:56 -308.949644 0.0000 BFGS: 9834 16:15:56 -308.949645 0.0000 BFGS: 9835 16:15:56 -308.949645 0.0000 BFGS: 9836 16:15:56 -308.949644 0.0000 BFGS: 9837 16:15:57 -308.949644 0.0000 BFGS: 9838 16:15:57 -308.949645 0.0000 BFGS: 9839 16:15:57 -308.949644 0.0000 BFGS: 9840 16:15:57 -308.949644 0.0000 BFGS: 9841 16:15:57 -308.949644 0.0000 BFGS: 9842 16:15:57 -308.949644 0.0000 BFGS: 9843 16:15:57 -308.949644 0.0000 BFGS: 9844 16:15:57 -308.949644 0.0000 BFGS: 9845 16:15:57 -308.949644 0.0000 BFGS: 9846 16:15:57 -308.949644 0.0000 BFGS: 9847 16:15:57 -308.949644 0.0000 BFGS: 9848 16:15:57 -308.949645 0.0000 BFGS: 9849 16:15:57 -308.949644 0.0000 BFGS: 9850 16:15:57 -308.949645 0.0000 BFGS: 9851 16:15:57 -308.949644 0.0000 BFGS: 9852 16:15:57 -308.949645 0.0000 BFGS: 9853 16:15:57 -308.949644 0.0000 BFGS: 9854 16:15:57 -308.949645 0.0000 BFGS: 9855 16:15:57 -308.949644 0.0000 BFGS: 9856 16:15:57 -308.949644 0.0000 BFGS: 9857 16:15:57 -308.949644 0.0000 BFGS: 9858 16:15:57 -308.949644 0.0000 BFGS: 9859 16:15:57 -308.949644 0.0000 BFGS: 9860 16:15:57 -308.949645 0.0000 BFGS: 9861 16:15:57 -308.949644 0.0000 BFGS: 9862 16:15:57 -308.949644 0.0000 BFGS: 9863 16:15:57 -308.949645 0.0000 BFGS: 9864 16:15:57 -308.949644 0.0000 BFGS: 9865 16:15:57 -308.949644 0.0000 BFGS: 9866 16:15:57 -308.949644 0.0000 BFGS: 9867 16:15:57 -308.949645 0.0000 BFGS: 9868 16:15:57 -308.949644 0.0000 BFGS: 9869 16:15:57 -308.949644 0.0000 BFGS: 9870 16:15:57 -308.949645 0.0000 BFGS: 9871 16:15:57 -308.949644 0.0000 BFGS: 9872 16:15:57 -308.949644 0.0000 BFGS: 9873 16:15:57 -308.949645 0.0000 BFGS: 9874 16:15:57 -308.949644 0.0000 BFGS: 9875 16:15:57 -308.949645 0.0000 BFGS: 9876 16:15:57 -308.949644 0.0000 BFGS: 9877 16:15:57 -308.949645 0.0000 BFGS: 9878 16:15:57 -308.949644 0.0000 BFGS: 9879 16:15:57 -308.949644 0.0000 BFGS: 9880 16:15:57 -308.949644 0.0000 BFGS: 9881 16:15:57 -308.949645 0.0000 BFGS: 9882 16:15:57 -308.949645 0.0000 BFGS: 9883 16:15:57 -308.949644 0.0000 BFGS: 9884 16:15:57 -308.949644 0.0000 BFGS: 9885 16:15:57 -308.949645 0.0000 BFGS: 9886 16:15:57 -308.949644 0.0000 BFGS: 9887 16:15:57 -308.949644 0.0000 BFGS: 9888 16:15:57 -308.949645 0.0000 BFGS: 9889 16:15:57 -308.949644 0.0000 BFGS: 9890 16:15:57 -308.949644 0.0000 BFGS: 9891 16:15:57 -308.949645 0.0000 BFGS: 9892 16:15:57 -308.949644 0.0000 BFGS: 9893 16:15:57 -308.949644 0.0000 BFGS: 9894 16:15:57 -308.949645 0.0000 BFGS: 9895 16:15:57 -308.949644 0.0000 BFGS: 9896 16:15:57 -308.949644 0.0000 BFGS: 9897 16:15:57 -308.949644 0.0000 BFGS: 9898 16:15:57 -308.949644 0.0000 BFGS: 9899 16:15:57 -308.949644 0.0000 BFGS: 9900 16:15:57 -308.949645 0.0000 BFGS: 9901 16:15:58 -308.949645 0.0000 BFGS: 9902 16:15:58 -308.949644 0.0000 BFGS: 9903 16:15:58 -308.949644 0.0000 BFGS: 9904 16:15:58 -308.949644 0.0000 BFGS: 9905 16:15:58 -308.949644 0.0000 BFGS: 9906 16:15:58 -308.949644 0.0000 BFGS: 9907 16:15:58 -308.949645 0.0000 BFGS: 9908 16:15:58 -308.949644 0.0000 BFGS: 9909 16:15:58 -308.949644 0.0000 BFGS: 9910 16:15:58 -308.949645 0.0000 BFGS: 9911 16:15:58 -308.949644 0.0000 BFGS: 9912 16:15:58 -308.949644 0.0000 BFGS: 9913 16:15:58 -308.949644 0.0000 BFGS: 9914 16:15:58 -308.949645 0.0000 BFGS: 9915 16:15:58 -308.949644 0.0000 BFGS: 9916 16:15:58 -308.949645 0.0000 BFGS: 9917 16:15:58 -308.949644 0.0000 BFGS: 9918 16:15:58 -308.949644 0.0000 BFGS: 9919 16:15:58 -308.949645 0.0000 BFGS: 9920 16:15:58 -308.949645 0.0000 BFGS: 9921 16:15:58 -308.949644 0.0000 BFGS: 9922 16:15:58 -308.949644 0.0000 BFGS: 9923 16:15:58 -308.949645 0.0000 BFGS: 9924 16:15:58 -308.949644 0.0000 BFGS: 9925 16:15:58 -308.949644 0.0000 BFGS: 9926 16:15:58 -308.949645 0.0000 BFGS: 9927 16:15:58 -308.949644 0.0000 BFGS: 9928 16:15:58 -308.949644 0.0000 BFGS: 9929 16:15:58 -308.949645 0.0000 BFGS: 9930 16:15:58 -308.949644 0.0000 BFGS: 9931 16:15:58 -308.949644 0.0000 BFGS: 9932 16:15:58 -308.949645 0.0000 BFGS: 9933 16:15:58 -308.949644 0.0000 BFGS: 9934 16:15:58 -308.949644 0.0000 BFGS: 9935 16:15:58 -308.949645 0.0000 BFGS: 9936 16:15:58 -308.949644 0.0000 BFGS: 9937 16:15:58 -308.949644 0.0000 BFGS: 9938 16:15:58 -308.949645 0.0000 BFGS: 9939 16:15:58 -308.949644 0.0000 BFGS: 9940 16:15:58 -308.949644 0.0000 BFGS: 9941 16:15:58 -308.949645 0.0000 BFGS: 9942 16:15:58 -308.949645 0.0000 BFGS: 9943 16:15:58 -308.949644 0.0000 BFGS: 9944 16:15:58 -308.949645 0.0000 BFGS: 9945 16:15:58 -308.949645 0.0000 BFGS: 9946 16:15:58 -308.949644 0.0000 BFGS: 9947 16:15:58 -308.949644 0.0000 BFGS: 9948 16:15:58 -308.949645 0.0000 BFGS: 9949 16:15:58 -308.949644 0.0000 BFGS: 9950 16:15:58 -308.949644 0.0000 BFGS: 9951 16:15:58 -308.949645 0.0000 BFGS: 9952 16:15:58 -308.949644 0.0000 BFGS: 9953 16:15:58 -308.949644 0.0000 BFGS: 9954 16:15:58 -308.949644 0.0000 BFGS: 9955 16:15:58 -308.949645 0.0000 BFGS: 9956 16:15:58 -308.949644 0.0000 BFGS: 9957 16:15:58 -308.949644 0.0000 BFGS: 9958 16:15:58 -308.949645 0.0000 BFGS: 9959 16:15:58 -308.949644 0.0000 BFGS: 9960 16:15:58 -308.949644 0.0000 BFGS: 9961 16:15:58 -308.949645 0.0000 BFGS: 9962 16:15:58 -308.949644 0.0000 BFGS: 9963 16:15:58 -308.949644 0.0000 BFGS: 9964 16:15:58 -308.949644 0.0000 BFGS: 9965 16:15:58 -308.949644 0.0000 BFGS: 9966 16:15:58 -308.949644 0.0000 BFGS: 9967 16:15:58 -308.949645 0.0000 BFGS: 9968 16:15:58 -308.949644 0.0000 BFGS: 9969 16:15:58 -308.949644 0.0000 BFGS: 9970 16:15:58 -308.949645 0.0000 BFGS: 9971 16:15:58 -308.949644 0.0000 BFGS: 9972 16:15:58 -308.949644 0.0000 BFGS: 9973 16:15:58 -308.949645 0.0000 BFGS: 9974 16:15:58 -308.949644 0.0000 BFGS: 9975 16:15:58 -308.949645 0.0000 BFGS: 9976 16:15:58 -308.949644 0.0000 BFGS: 9977 16:15:58 -308.949644 0.0000 BFGS: 9978 16:15:58 -308.949645 0.0000 BFGS: 9979 16:15:58 -308.949644 0.0000 BFGS: 9980 16:15:58 -308.949644 0.0000 BFGS: 9981 16:15:59 -308.949644 0.0000 BFGS: 9982 16:15:59 -308.949645 0.0000 BFGS: 9983 16:15:59 -308.949644 0.0000 BFGS: 9984 16:15:59 -308.949645 0.0000 BFGS: 9985 16:15:59 -308.949644 0.0000 BFGS: 9986 16:15:59 -308.949644 0.0000 BFGS: 9987 16:15:59 -308.949645 0.0000 BFGS: 9988 16:15:59 -308.949644 0.0000 BFGS: 9989 16:15:59 -308.949644 0.0000 BFGS: 9990 16:15:59 -308.949645 0.0000 BFGS: 9991 16:15:59 -308.949644 0.0000 BFGS: 9992 16:15:59 -308.949644 0.0000 BFGS: 9993 16:15:59 -308.949645 0.0000 BFGS: 9994 16:15:59 -308.949644 0.0000 BFGS: 9995 16:15:59 -308.949644 0.0000 BFGS: 9996 16:15:59 -308.949645 0.0000 BFGS: 9997 16:15:59 -308.949644 0.0000 BFGS: 9998 16:15:59 -308.949644 0.0000 BFGS: 9999 16:15:59 -308.949645 0.0000 BFGS: 10000 16:15:59 -308.949644 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.42189646869442e-08 eV/Angstrom Maximum stress component: 6.373289841170381e-10 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 = [[7.91653445e-01 0.00000000e+00 7.50000024e-01] [2.08346555e-01 1.00000000e+00 2.49999976e-01] [2.91653445e-01 5.00000000e-01 7.50000024e-01] [7.08346555e-01 5.00000000e-01 2.49999976e-01] [2.91653445e-01 4.14887310e-18 7.50000024e-01] [7.08346555e-01 1.00000000e+00 2.49999976e-01] [7.91653445e-01 5.00000000e-01 7.50000024e-01] [2.08346555e-01 5.00000000e-01 2.49999976e-01] [9.58346555e-01 7.50000000e-01 2.49999976e-01] [4.16534451e-02 7.50000000e-01 7.50000024e-01] [4.58346555e-01 2.50000000e-01 2.49999976e-01] [5.41653445e-01 2.50000000e-01 7.50000024e-01] [4.16534451e-02 2.50000000e-01 7.50000024e-01] [9.58346555e-01 2.50000000e-01 2.49999976e-01] [5.41653445e-01 7.50000000e-01 7.50000024e-01] [4.58346555e-01 7.50000000e-01 2.49999976e-01]] cellpar = Cell([[16.651380269417672, 5.529866788595803e-16, -1.8433139581123312], [8.025630044605009e-16, 9.673801310314177, 3.612811624336542e-15], [-7.455200946124319, 1.122783425481122e-15, 8.784316096830697]]) forces = [[ 6.42189647e-08 1.41968648e-24 -1.12501483e-08] [-6.42189647e-08 -1.41968648e-24 1.12501483e-08] [ 6.42189647e-08 1.41968648e-24 -1.12501483e-08] [-6.42189647e-08 -1.41968648e-24 1.12501483e-08] [ 2.35489525e-09 -6.62261544e-25 -4.56127828e-09] [-2.35489525e-09 6.62261544e-25 4.56127828e-09] [ 2.35489525e-09 -6.62261544e-25 -4.56127828e-09] [-2.35489525e-09 6.62261544e-25 4.56127828e-09] [ 4.54062251e-08 5.38841977e-08 -3.00226106e-08] [-4.54062251e-08 5.38841977e-08 3.00226106e-08] [ 4.54062251e-08 5.38841977e-08 -3.00226106e-08] [-4.54062251e-08 5.38841977e-08 3.00226106e-08] [-4.54062251e-08 -5.38841977e-08 3.00226106e-08] [ 4.54062251e-08 -5.38841977e-08 -3.00226106e-08] [-4.54062251e-08 -5.38841977e-08 3.00226106e-08] [ 4.54062251e-08 -5.38841977e-08 -3.00226106e-08]] stress = [ 1.21185036e-10 -6.37328984e-10 -2.83303256e-10 -1.28033757e-25 1.34954588e-10 -1.57667615e-25] energy per atom = -19.309352770948045 =============================================== 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_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.