element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] 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 = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 16:10:27 510.211946 191.657983 BFGS: 1 16:10:28 311.307890 148.377723 BFGS: 2 16:10:28 242.188179 138.969620 BFGS: 3 16:10:28 187.529104 130.738678 BFGS: 4 16:10:28 137.478189 121.294611 BFGS: 5 16:10:28 93.200070 111.272767 BFGS: 6 16:10:28 59.354193 102.388670 BFGS: 7 16:10:28 34.233935 95.096551 BFGS: 8 16:10:28 11.230722 87.890954 BFGS: 9 16:10:28 -11.257994 80.376269 BFGS: 10 16:10:28 -31.887959 73.088601 BFGS: 11 16:10:28 -49.576813 66.546007 BFGS: 12 16:10:28 -64.144261 60.955921 BFGS: 13 16:10:28 -75.999591 56.272197 BFGS: 14 16:10:28 -85.708784 52.347544 BFGS: 15 16:10:28 -93.230322 49.243399 BFGS: 16 16:10:28 -100.239801 46.321394 BFGS: 17 16:10:28 -106.270129 43.778772 BFGS: 18 16:10:28 -111.556968 41.531292 BFGS: 19 16:10:28 -116.284180 39.511544 BFGS: 20 16:10:28 -120.601499 37.663703 BFGS: 21 16:10:28 -124.635781 35.940048 BFGS: 22 16:10:28 -128.496131 34.299867 BFGS: 23 16:10:28 -132.266022 32.710919 BFGS: 24 16:10:28 -136.000275 31.152071 BFGS: 25 16:10:28 -139.633944 29.639377 BFGS: 26 16:10:28 -143.672317 27.987366 BFGS: 27 16:10:28 -147.528367 26.412443 BFGS: 28 16:10:28 -151.671613 24.743684 BFGS: 29 16:10:28 -155.515835 23.192819 BFGS: 30 16:10:28 -159.587107 21.569632 BFGS: 31 16:10:28 -163.456794 20.026513 BFGS: 32 16:10:28 -167.068903 18.581309 BFGS: 33 16:10:28 -170.386381 17.245111 BFGS: 34 16:10:28 -173.392290 16.022295 BFGS: 35 16:10:28 -176.079690 15.237913 BFGS: 36 16:10:28 -178.444645 14.762895 BFGS: 37 16:10:28 -180.522576 14.586257 BFGS: 38 16:10:29 -182.260291 13.949233 BFGS: 39 16:10:29 -183.887301 13.586407 BFGS: 40 16:10:29 -185.323504 13.252141 BFGS: 41 16:10:29 -186.594482 12.942633 BFGS: 42 16:10:29 -187.720435 12.654693 BFGS: 43 16:10:29 -188.720510 12.385561 BFGS: 44 16:10:29 -189.609878 12.132932 BFGS: 45 16:10:29 -190.401927 11.902573 BFGS: 46 16:10:29 -191.107544 11.727718 BFGS: 47 16:10:29 -191.736569 11.558149 BFGS: 48 16:10:29 -192.296773 11.393630 BFGS: 49 16:10:29 -192.794398 11.233948 BFGS: 50 16:10:29 -193.236508 11.078849 BFGS: 51 16:10:29 -193.627807 10.928165 BFGS: 52 16:10:29 -193.972650 10.781689 BFGS: 53 16:10:30 -194.275046 10.639250 BFGS: 54 16:10:30 -194.537440 10.500711 BFGS: 55 16:10:30 -194.764810 10.365874 BFGS: 56 16:10:30 -194.958596 10.234618 BFGS: 57 16:10:30 -195.121760 10.106802 BFGS: 58 16:10:30 -195.256334 9.835538 BFGS: 59 16:10:30 -195.377662 9.713509 BFGS: 60 16:10:30 -195.472792 9.594627 BFGS: 61 16:10:30 -195.543676 9.478765 BFGS: 62 16:10:30 -195.592166 9.365795 BFGS: 63 16:10:30 -195.619282 9.033044 BFGS: 64 16:10:30 -195.643997 9.146859 BFGS: 65 16:10:30 -195.634208 8.820223 BFGS: 66 16:10:30 -195.622714 8.716984 BFGS: 67 16:10:30 -195.593403 8.616292 BFGS: 68 16:10:30 -195.547571 8.518042 BFGS: 69 16:10:30 -195.485789 8.422127 BFGS: 70 16:10:31 -195.409638 8.547685 BFGS: 71 16:10:31 -195.310704 8.456245 BFGS: 72 16:10:31 -195.198943 8.148644 BFGS: 73 16:10:31 -195.088468 8.060760 BFGS: 74 16:10:31 -194.966132 7.974821 BFGS: 75 16:10:31 -194.833335 7.890706 BFGS: 76 16:10:31 -194.690514 7.808346 BFGS: 77 16:10:31 -194.538552 7.956609 BFGS: 78 16:10:31 -194.372028 7.648885 BFGS: 79 16:10:31 -194.207950 7.570951 BFGS: 80 16:10:31 -194.035607 7.494550 BFGS: 81 16:10:31 -193.856247 7.419605 BFGS: 82 16:10:31 -193.669505 7.346077 BFGS: 83 16:10:31 -193.477102 7.273858 BFGS: 84 16:10:31 -193.278958 7.428846 BFGS: 85 16:10:31 -193.071145 7.133344 BFGS: 86 16:10:31 -192.866881 7.064443 BFGS: 87 16:10:31 -192.657142 6.996763 BFGS: 88 16:10:31 -192.443235 6.930171 BFGS: 89 16:10:31 -192.224617 6.864679 BFGS: 90 16:10:31 -192.002166 6.800243 BFGS: 91 16:10:31 -191.776225 6.736806 BFGS: 92 16:10:31 -191.546680 6.674350 BFGS: 93 16:10:31 -191.314193 6.612829 BFGS: 94 16:10:32 -191.078963 6.773660 BFGS: 95 16:10:32 -190.838269 6.492459 BFGS: 96 16:10:32 -190.601343 6.433237 BFGS: 97 16:10:32 -190.362112 6.374863 BFGS: 98 16:10:32 -190.119947 6.317323 BFGS: 99 16:10:32 -189.876412 6.260564 BFGS: 100 16:10:32 -189.631353 6.423256 BFGS: 101 16:10:32 -189.381549 6.149272 BFGS: 102 16:10:32 -189.135984 6.094446 BFGS: 103 16:10:32 -188.888889 6.040351 BFGS: 104 16:10:32 -188.640202 6.187262 BFGS: 105 16:10:32 -188.387004 5.934218 BFGS: 106 16:10:32 -188.138943 6.097817 BFGS: 107 16:10:32 -187.886386 5.830234 BFGS: 108 16:10:32 -187.638215 5.778995 BFGS: 109 16:10:32 -187.388878 5.728398 BFGS: 110 16:10:32 -187.138807 5.892461 BFGS: 111 16:10:32 -186.885179 5.825129 BFGS: 112 16:10:32 -186.630245 5.580181 BFGS: 113 16:10:33 -186.379967 5.744373 BFGS: 114 16:10:33 -186.126133 5.483870 BFGS: 115 16:10:33 -185.876065 5.436387 BFGS: 116 16:10:33 -185.625403 5.389466 BFGS: 117 16:10:33 -185.373818 5.343097 BFGS: 118 16:10:33 -185.121804 5.297265 BFGS: 119 16:10:33 -184.869054 5.251968 BFGS: 120 16:10:33 -184.615843 5.207172 BFGS: 121 16:10:33 -184.362719 5.352957 BFGS: 122 16:10:33 -184.106484 5.119011 BFGS: 123 16:10:33 -183.854265 5.075503 BFGS: 124 16:10:33 -183.602202 5.239855 BFGS: 125 16:10:33 -183.347095 4.989829 BFGS: 126 16:10:33 -183.096008 4.947535 BFGS: 127 16:10:33 -182.844587 4.905701 BFGS: 128 16:10:33 -182.593105 4.864307 BFGS: 129 16:10:33 -182.341533 4.823349 BFGS: 130 16:10:33 -182.089860 4.782817 BFGS: 131 16:10:33 -181.838166 4.742704 BFGS: 132 16:10:33 -181.586083 4.703006 BFGS: 133 16:10:34 -181.334845 4.846453 BFGS: 134 16:10:34 -181.081220 4.624736 BFGS: 135 16:10:34 -180.831151 4.586076 BFGS: 136 16:10:34 -180.580943 4.547811 BFGS: 137 16:10:34 -180.330870 4.509924 BFGS: 138 16:10:34 -180.081110 4.472406 BFGS: 139 16:10:34 -179.831367 4.435253 BFGS: 140 16:10:34 -179.582174 4.576891 BFGS: 141 16:10:34 -179.331048 4.361971 BFGS: 142 16:10:34 -179.083128 4.325757 BFGS: 143 16:10:34 -178.835618 4.289890 BFGS: 144 16:10:34 -178.587824 4.254369 BFGS: 145 16:10:34 -178.340522 4.219183 BFGS: 146 16:10:34 -178.093399 4.184337 BFGS: 147 16:10:34 -177.846914 4.323870 BFGS: 148 16:10:34 -177.598749 4.115573 BFGS: 149 16:10:34 -177.353983 4.081574 BFGS: 150 16:10:34 -177.109167 4.047893 BFGS: 151 16:10:34 -176.865056 4.161324 BFGS: 152 16:10:34 -176.619503 3.981428 BFGS: 153 16:10:35 -176.376867 3.948579 BFGS: 154 16:10:35 -176.134319 3.916034 BFGS: 155 16:10:35 -175.892147 3.883786 BFGS: 156 16:10:35 -175.650872 4.020325 BFGS: 157 16:10:35 -175.407762 3.820125 BFGS: 158 16:10:35 -175.167630 3.788649 BFGS: 159 16:10:35 -174.927957 3.757458 BFGS: 160 16:10:35 -174.688633 3.726550 BFGS: 161 16:10:35 -174.448747 3.695925 BFGS: 162 16:10:35 -174.209756 3.574687 BFGS: 163 16:10:35 -173.972469 3.544795 BFGS: 164 16:10:35 -173.735741 3.515170 BFGS: 165 16:10:35 -173.499380 3.485810 BFGS: 166 16:10:35 -173.263214 3.456712 BFGS: 167 16:10:36 -173.027392 3.427875 BFGS: 168 16:10:36 -172.792157 3.399294 BFGS: 169 16:10:36 -172.557116 3.370968 BFGS: 170 16:10:36 -172.322635 3.342894 BFGS: 171 16:10:36 -172.088360 3.315069 BFGS: 172 16:10:36 -171.854497 3.287490 BFGS: 173 16:10:36 -171.621208 3.260155 BFGS: 174 16:10:36 -171.388311 3.233063 BFGS: 175 16:10:36 -171.155459 3.206212 BFGS: 176 16:10:36 -170.923366 3.179597 BFGS: 177 16:10:36 -170.691523 3.153218 BFGS: 178 16:10:36 -170.459880 3.127072 BFGS: 179 16:10:36 -170.229038 3.101156 BFGS: 180 16:10:36 -169.998501 3.075470 BFGS: 181 16:10:36 -169.768480 3.050011 BFGS: 182 16:10:36 -169.538687 3.024778 BFGS: 183 16:10:36 -169.309515 2.999768 BFGS: 184 16:10:36 -169.080742 2.974980 BFGS: 185 16:10:36 -168.852242 2.950413 BFGS: 186 16:10:36 -168.624321 2.926063 BFGS: 187 16:10:36 -168.396488 2.901932 BFGS: 188 16:10:37 -168.169437 2.878013 BFGS: 189 16:10:37 -167.943122 2.939699 BFGS: 190 16:10:37 -167.715932 2.830801 BFGS: 191 16:10:37 -167.490490 2.807482 BFGS: 192 16:10:37 -167.265491 2.784372 BFGS: 193 16:10:37 -167.040925 2.761469 BFGS: 194 16:10:37 -166.816789 2.738773 BFGS: 195 16:10:37 -166.593105 2.716282 BFGS: 196 16:10:37 -166.369687 2.693993 BFGS: 197 16:10:37 -166.146702 2.671908 BFGS: 198 16:10:37 -165.924195 2.650022 BFGS: 199 16:10:37 -165.701927 2.628336 BFGS: 200 16:10:37 -165.480300 2.606848 BFGS: 201 16:10:37 -165.259487 2.668710 BFGS: 202 16:10:37 -165.037856 2.564444 BFGS: 203 16:10:37 -164.818046 2.546857 BFGS: 204 16:10:37 -164.599209 2.617415 BFGS: 205 16:10:37 -164.379464 2.516008 BFGS: 206 16:10:37 -164.161195 2.500785 BFGS: 207 16:10:37 -163.943872 2.485688 BFGS: 208 16:10:37 -163.727298 2.470711 BFGS: 209 16:10:37 -163.511669 2.455856 BFGS: 210 16:10:37 -163.296585 2.441119 BFGS: 211 16:10:37 -163.082256 2.426497 BFGS: 212 16:10:38 -162.868854 2.411989 BFGS: 213 16:10:38 -162.656012 2.397593 BFGS: 214 16:10:38 -162.444620 2.467476 BFGS: 215 16:10:38 -162.232359 2.369130 BFGS: 216 16:10:38 -162.021965 2.355079 BFGS: 217 16:10:38 -161.812301 2.341134 BFGS: 218 16:10:38 -161.603527 2.327290 BFGS: 219 16:10:38 -161.395489 2.313547 BFGS: 220 16:10:38 -161.188663 2.382995 BFGS: 221 16:10:38 -160.980971 2.286359 BFGS: 222 16:10:38 -160.775316 2.272926 BFGS: 223 16:10:38 -160.570200 2.259585 BFGS: 224 16:10:38 -160.365940 2.246337 BFGS: 225 16:10:38 -160.162884 2.315401 BFGS: 226 16:10:38 -159.958962 2.220114 BFGS: 227 16:10:38 -159.757537 2.289026 BFGS: 228 16:10:38 -159.555418 2.194272 BFGS: 229 16:10:38 -159.354981 2.181487 BFGS: 230 16:10:38 -159.155202 2.168788 BFGS: 231 16:10:38 -158.955933 2.156168 BFGS: 232 16:10:38 -158.757666 2.143633 BFGS: 233 16:10:38 -158.560059 2.131177 BFGS: 234 16:10:38 -158.363122 2.118801 BFGS: 235 16:10:38 -158.166649 2.106498 BFGS: 236 16:10:38 -157.970824 2.094276 BFGS: 237 16:10:39 -157.775647 2.082123 BFGS: 238 16:10:39 -157.581021 2.070045 BFGS: 239 16:10:39 -157.387275 2.058048 BFGS: 240 16:10:39 -157.193986 2.046124 BFGS: 241 16:10:39 -157.001494 2.034272 BFGS: 242 16:10:39 -156.809599 2.022492 BFGS: 243 16:10:39 -156.618149 2.010777 BFGS: 244 16:10:39 -156.427300 1.999137 BFGS: 245 16:10:39 -156.237210 1.987565 BFGS: 246 16:10:39 -156.047551 1.976057 BFGS: 247 16:10:39 -155.858476 1.964618 BFGS: 248 16:10:39 -155.669959 1.953247 BFGS: 249 16:10:39 -155.482008 1.941940 BFGS: 250 16:10:39 -155.294625 1.930700 BFGS: 251 16:10:39 -155.107950 1.919530 BFGS: 252 16:10:39 -154.921327 1.908388 BFGS: 253 16:10:39 -154.735733 1.897349 BFGS: 254 16:10:39 -154.550657 1.886374 BFGS: 255 16:10:39 -154.366099 1.875463 BFGS: 256 16:10:39 -154.181901 1.864611 BFGS: 257 16:10:39 -153.998351 1.853825 BFGS: 258 16:10:39 -153.815293 1.843101 BFGS: 259 16:10:39 -153.632718 1.832439 BFGS: 260 16:10:39 -153.450614 1.821839 BFGS: 261 16:10:39 -153.268979 1.811299 BFGS: 262 16:10:39 -153.087801 1.800820 BFGS: 263 16:10:39 -152.906758 1.790387 BFGS: 264 16:10:39 -152.726459 1.780030 BFGS: 265 16:10:39 -152.546438 1.769722 BFGS: 266 16:10:39 -152.366975 1.759486 BFGS: 267 16:10:39 -152.187842 1.688305 BFGS: 268 16:10:39 -152.009931 1.678307 BFGS: 269 16:10:39 -151.832394 1.668370 BFGS: 270 16:10:39 -151.655059 1.658487 BFGS: 271 16:10:39 -151.477933 1.648667 BFGS: 272 16:10:39 -151.301492 1.638907 BFGS: 273 16:10:39 -151.125391 1.629206 BFGS: 274 16:10:39 -150.949623 1.619564 BFGS: 275 16:10:39 -150.774171 1.609981 BFGS: 276 16:10:39 -150.599200 1.600456 BFGS: 277 16:10:39 -150.424366 1.590990 BFGS: 278 16:10:40 -150.249826 1.581581 BFGS: 279 16:10:40 -150.075554 1.572231 BFGS: 280 16:10:40 -149.901558 1.562939 BFGS: 281 16:10:40 -149.727814 1.553704 BFGS: 282 16:10:40 -149.554169 1.544527 BFGS: 283 16:10:40 -149.380915 1.535408 BFGS: 284 16:10:40 -149.207895 1.526346 BFGS: 285 16:10:40 -149.034934 1.517340 BFGS: 286 16:10:40 -148.862330 1.508393 BFGS: 287 16:10:40 -148.689922 1.499503 BFGS: 288 16:10:40 -148.517728 1.490669 BFGS: 289 16:10:40 -148.345546 1.481884 BFGS: 290 16:10:40 -148.173699 1.473164 BFGS: 291 16:10:40 -148.002000 1.464501 BFGS: 292 16:10:40 -147.830475 1.455893 BFGS: 293 16:10:40 -147.658934 1.447340 BFGS: 294 16:10:40 -147.487692 1.438843 BFGS: 295 16:10:40 -147.316267 1.430396 BFGS: 296 16:10:40 -147.144962 1.421999 BFGS: 297 16:10:40 -146.973934 1.413668 BFGS: 298 16:10:40 -146.803185 1.405391 BFGS: 299 16:10:40 -146.632379 1.397158 BFGS: 300 16:10:40 -146.461822 1.388989 BFGS: 301 16:10:40 -146.291358 1.380874 BFGS: 302 16:10:40 -146.120988 1.372812 BFGS: 303 16:10:40 -145.950707 1.364801 BFGS: 304 16:10:40 -145.780500 1.356843 BFGS: 305 16:10:40 -145.610358 1.348938 BFGS: 306 16:10:40 -145.440304 1.341082 BFGS: 307 16:10:40 -145.269709 1.264171 BFGS: 308 16:10:40 -145.100819 1.256622 BFGS: 309 16:10:40 -144.931988 1.249123 BFGS: 310 16:10:40 -144.763214 1.241674 BFGS: 311 16:10:40 -144.594214 1.234274 BFGS: 312 16:10:40 -144.425539 1.226922 BFGS: 313 16:10:40 -144.256645 1.219617 BFGS: 314 16:10:40 -144.088059 1.212362 BFGS: 315 16:10:40 -143.919527 1.205153 BFGS: 316 16:10:40 -143.751042 1.197991 BFGS: 317 16:10:40 -143.582434 1.190874 BFGS: 318 16:10:40 -143.414036 1.183803 BFGS: 319 16:10:40 -143.245684 1.176776 BFGS: 320 16:10:40 -143.077388 1.169794 BFGS: 321 16:10:40 -142.909139 1.162855 BFGS: 322 16:10:40 -142.740955 1.155958 BFGS: 323 16:10:40 -142.572819 1.149104 BFGS: 324 16:10:40 -142.404566 1.142288 BFGS: 325 16:10:40 -142.236550 1.135516 BFGS: 326 16:10:40 -142.068600 1.128785 BFGS: 327 16:10:40 -141.900550 1.122091 BFGS: 328 16:10:40 -141.732740 1.115439 BFGS: 329 16:10:41 -141.565005 1.108825 BFGS: 330 16:10:41 -141.397182 1.102248 BFGS: 331 16:10:41 -141.229623 1.095709 BFGS: 332 16:10:41 -141.062146 1.089206 BFGS: 333 16:10:41 -140.894436 1.082736 BFGS: 334 16:10:41 -140.727153 1.076305 BFGS: 335 16:10:41 -140.559992 1.069908 BFGS: 336 16:10:41 -140.392941 1.063545 BFGS: 337 16:10:41 -140.225997 1.057215 BFGS: 338 16:10:41 -140.059191 1.050917 BFGS: 339 16:10:41 -139.892353 1.044652 BFGS: 340 16:10:41 -139.725808 1.038418 BFGS: 341 16:10:41 -139.559422 1.032214 BFGS: 342 16:10:41 -139.393170 1.026041 BFGS: 343 16:10:41 -139.227104 1.019897 BFGS: 344 16:10:41 -139.061179 1.013782 BFGS: 345 16:10:41 -138.895438 1.007696 BFGS: 346 16:10:41 -138.729874 1.001638 BFGS: 347 16:10:41 -138.564495 0.995607 BFGS: 348 16:10:41 -138.399144 0.989603 BFGS: 349 16:10:41 -138.234163 0.983625 BFGS: 350 16:10:41 -138.069381 0.977674 BFGS: 351 16:10:41 -137.904821 0.971747 BFGS: 352 16:10:41 -137.740472 0.965846 BFGS: 353 16:10:41 -137.576358 0.959969 BFGS: 354 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9919 16:13:37 -102.869493 0.006687 BFGS: 9920 16:13:37 -102.837673 0.008737 BFGS: 9921 16:13:37 -102.853954 0.006411 BFGS: 9922 16:13:37 -102.846492 0.006279 BFGS: 9923 16:13:37 -102.766274 0.009288 BFGS: 9924 16:13:37 -102.821071 0.008865 BFGS: 9925 16:13:37 -102.898528 0.027777 BFGS: 9926 16:13:37 -102.838094 0.008734 BFGS: 9927 16:13:37 -102.849730 0.006336 BFGS: 9928 16:13:37 -102.844455 0.006243 BFGS: 9929 16:13:37 -102.764222 0.009337 BFGS: 9930 16:13:37 -102.819612 0.008877 BFGS: 9931 16:13:37 -102.899700 0.007223 BFGS: 9932 16:13:37 -102.859019 0.006500 BFGS: 9933 16:13:37 -102.778835 0.009191 BFGS: 9934 16:13:37 -102.830141 0.008795 BFGS: 9935 16:13:37 -102.910197 0.008257 BFGS: 9936 16:13:37 -102.863996 0.027131 BFGS: 9937 16:13:37 -102.803150 0.009004 BFGS: 9938 16:13:37 -102.818799 0.008883 BFGS: 9939 16:13:37 -102.896295 0.027734 BFGS: 9940 16:13:37 -102.833394 0.020834 BFGS: 9941 16:13:37 -102.755363 0.010515 BFGS: 9942 16:13:37 -102.785214 0.009141 BFGS: 9943 16:13:37 -102.865403 0.006613 BFGS: 9944 16:13:37 -102.834716 0.008760 BFGS: 9945 16:13:37 -102.850848 0.006356 BFGS: 9946 16:13:37 -102.843671 0.006228 BFGS: 9947 16:13:37 -102.763421 0.009582 BFGS: 9948 16:13:37 -102.819068 0.008881 BFGS: 9949 16:13:37 -102.899166 0.007261 BFGS: 9950 16:13:37 -102.858579 0.006492 BFGS: 9951 16:13:37 -102.778523 0.008125 BFGS: 9952 16:13:37 -102.697503 0.017229 BFGS: 9953 16:13:37 -102.759550 0.009920 BFGS: 9954 16:13:37 -102.839770 0.006160 BFGS: 9955 16:13:37 -102.816228 0.008902 BFGS: 9956 16:13:37 -102.831340 0.008786 BFGS: 9957 16:13:37 -102.911398 0.008502 BFGS: 9958 16:13:37 -102.867406 0.006649 BFGS: 9959 16:13:37 -102.787242 0.009124 BFGS: 9960 16:13:37 -102.836172 0.008749 BFGS: 9961 16:13:37 -102.916220 0.008963 BFGS: 9962 16:13:37 -102.868288 0.027211 BFGS: 9963 16:13:37 -102.803914 0.008996 BFGS: 9964 16:13:37 -102.820259 0.008871 BFGS: 9965 16:13:37 -102.900378 0.007381 BFGS: 9966 16:13:37 -102.856846 0.026997 BFGS: 9967 16:13:37 -102.801176 0.009016 BFGS: 9968 16:13:37 -102.815878 0.008904 BFGS: 9969 16:13:37 -102.896016 0.007159 BFGS: 9970 16:13:38 -102.856281 0.006451 BFGS: 9971 16:13:38 -102.776178 0.008312 BFGS: 9972 16:13:38 -102.695115 0.017950 BFGS: 9973 16:13:38 -102.757915 0.010321 BFGS: 9974 16:13:38 -102.838664 0.008730 BFGS: 9975 16:13:38 -102.916102 0.028104 BFGS: 9976 16:13:38 -102.853056 0.006394 BFGS: 9977 16:13:38 -102.838918 0.008728 BFGS: 9978 16:13:38 -102.846532 0.006278 BFGS: 9979 16:13:38 -102.843060 0.006217 BFGS: 9980 16:13:38 -102.762803 0.009764 BFGS: 9981 16:13:38 -102.818696 0.008882 BFGS: 9982 16:13:38 -102.898801 0.007235 BFGS: 9983 16:13:38 -102.858270 0.006486 BFGS: 9984 16:13:38 -102.778064 0.009191 BFGS: 9985 16:13:38 -102.829635 0.008799 BFGS: 9986 16:13:38 -102.909705 0.008372 BFGS: 9987 16:13:38 -102.866134 0.006625 BFGS: 9988 16:13:38 -102.785957 0.009131 BFGS: 9989 16:13:38 -102.835309 0.008755 BFGS: 9990 16:13:38 -102.915361 0.008912 BFGS: 9991 16:13:38 -102.870231 0.006698 BFGS: 9992 16:13:38 -102.790070 0.009100 BFGS: 9993 16:13:38 -102.838280 0.008733 BFGS: 9994 16:13:38 -102.918322 0.009154 BFGS: 9995 16:13:38 -102.872391 0.006736 BFGS: 9996 16:13:38 -102.792240 0.009083 BFGS: 9997 16:13:38 -102.839996 0.009248 BFGS: 9998 16:13:38 -102.818237 0.008886 BFGS: 9999 16:13:38 -102.829136 0.008803 BFGS: 10000 16:13:38 -102.909212 0.008044 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0027909678302520027 eV/Angstrom Maximum stress component: 7.856684203147103e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.74959092 0.62519762 0.74997612] [0.75040908 0.37480238 0.24997612] [0.25040908 0.12519762 0.75002388] [0.24959092 0.87480238 0.25002388] [0.25040908 0.37480238 0.25002388] [0.24959092 0.62519762 0.75002388] [0.74959092 0.87480238 0.24997612] [0.75040908 0.12519762 0.74997612] [0.99811647 0.87378157 0.91792921] [0.50188353 0.12621843 0.41792921] [0.00188353 0.37378157 0.58207079] [0.49811647 0.62621843 0.08207079] [0.00188353 0.12621843 0.08207079] [0.49811647 0.87378157 0.58207079] [0.99811647 0.62621843 0.41792921] [0.50188353 0.37378157 0.91792921] [0.00187962 0.37627717 0.91497623] [0.49812038 0.62372283 0.41497623] [0.99812038 0.87627717 0.58502377] [0.50187962 0.12372283 0.08502377] [0.99812038 0.62372283 0.08502377] [0.50187962 0.37627717 0.58502377] [0.00187962 0.12372283 0.41497623] [0.49812038 0.87627717 0.91497623]] cellpar = Cell([[12.515954148604514, -1.828647759518776e-34, 0.0], [-3.3559482299749487e-34, 20.991519753229706, 0.0], [0.0, 0.0, 18.404888522728374]]) forces = [[-0.00017919 -0.00108642 0.0001676 ] [ 0.00017919 0.00108642 0.0001676 ] [ 0.00017919 -0.00108642 -0.0001676 ] [-0.00017919 0.00108642 -0.0001676 ] [ 0.00017919 0.00108642 -0.0001676 ] [-0.00017919 -0.00108642 -0.0001676 ] [-0.00017919 0.00108642 0.0001676 ] [ 0.00017919 -0.00108642 0.0001676 ] [ 0.00021644 0.00279097 0.00095755] [-0.00021644 -0.00279097 0.00095755] [-0.00021644 0.00279097 -0.00095755] [ 0.00021644 -0.00279097 -0.00095755] [-0.00021644 -0.00279097 -0.00095755] [ 0.00021644 0.00279097 -0.00095755] [ 0.00021644 -0.00279097 0.00095755] [-0.00021644 0.00279097 0.00095755] [-0.00016239 -0.00136149 -0.00029638] [ 0.00016239 0.00136149 -0.00029638] [ 0.00016239 -0.00136149 0.00029638] [-0.00016239 0.00136149 0.00029638] [ 0.00016239 0.00136149 0.00029638] [-0.00016239 -0.00136149 0.00029638] [-0.00016239 0.00136149 -0.00029638] [ 0.00016239 -0.00136149 -0.00029638]] stress = [-6.61976105e-05 -7.85668420e-05 -4.32958335e-06 0.00000000e+00 0.00000000e+00 2.93466844e-36] energy per atom = -4.287883835961479 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_oC24_20_2a2c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.