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_MatsuiAkaogi_1991_TiO__SM_690504433912_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 17:12:24 510.800202 191.621687 BFGS: 1 17:12:25 311.942563 148.346724 BFGS: 2 17:12:25 242.840412 138.940064 BFGS: 3 17:12:26 188.078390 130.673876 BFGS: 4 17:12:26 138.161199 121.270928 BFGS: 5 17:12:26 93.026264 111.028302 BFGS: 6 17:12:26 61.306236 102.710716 BFGS: 7 17:12:26 37.122408 95.730107 BFGS: 8 17:12:26 14.693883 88.753757 BFGS: 9 17:12:26 -7.343835 81.444790 BFGS: 10 17:12:26 -27.693953 74.310190 BFGS: 11 17:12:27 -43.969756 68.335211 BFGS: 12 17:12:27 -59.195420 62.548165 BFGS: 13 17:12:27 -71.660318 57.662421 BFGS: 14 17:12:27 -81.100406 53.863583 BFGS: 15 17:12:27 -89.860320 50.284546 BFGS: 16 17:12:27 -96.671459 47.447647 BFGS: 17 17:12:27 -103.171698 44.722018 BFGS: 18 17:12:27 -108.414129 42.492358 BFGS: 19 17:12:27 -113.577609 40.297951 BFGS: 20 17:12:27 -118.256124 38.304351 BFGS: 21 17:12:27 -122.592519 36.458156 BFGS: 22 17:12:28 -126.711099 34.713222 BFGS: 23 17:12:28 -130.486156 33.113048 BFGS: 24 17:12:28 -134.594741 31.401949 BFGS: 25 17:12:28 -138.706637 29.706247 BFGS: 26 17:12:28 -142.816855 28.027687 BFGS: 27 17:12:28 -146.901375 26.374301 BFGS: 28 17:12:29 -150.923578 24.758128 BFGS: 29 17:12:29 -154.839824 23.193344 BFGS: 30 17:12:29 -158.602644 21.694349 BFGS: 31 17:12:29 -162.167673 20.274025 BFGS: 32 17:12:29 -165.565688 18.920744 BFGS: 33 17:12:29 -168.627435 17.693637 BFGS: 34 17:12:29 -171.368256 16.585133 BFGS: 35 17:12:30 -173.810958 15.585531 BFGS: 36 17:12:30 -175.982614 15.444285 BFGS: 37 17:12:30 -177.800776 14.761487 BFGS: 38 17:12:30 -179.555622 14.391157 BFGS: 39 17:12:30 -181.124307 14.048179 BFGS: 40 17:12:30 -182.527769 13.729278 BFGS: 41 17:12:30 -183.785018 13.431584 BFGS: 42 17:12:31 -184.911663 13.152674 BFGS: 43 17:12:31 -185.923953 12.890325 BFGS: 44 17:12:31 -186.833449 12.642750 BFGS: 45 17:12:31 -187.651414 12.408362 BFGS: 46 17:12:31 -188.386987 12.185819 BFGS: 47 17:12:31 -189.048498 11.973972 BFGS: 48 17:12:32 -189.642797 11.771825 BFGS: 49 17:12:32 -190.176619 11.578511 BFGS: 50 17:12:32 -190.654605 11.393304 BFGS: 51 17:12:32 -191.081874 11.215539 BFGS: 52 17:12:32 -191.462017 11.044686 BFGS: 53 17:12:33 -191.798826 10.880229 BFGS: 54 17:12:33 -192.096185 10.721710 BFGS: 55 17:12:33 -192.356595 10.568749 BFGS: 56 17:12:33 -192.582407 10.421015 BFGS: 57 17:12:33 -192.776831 10.278157 BFGS: 58 17:12:33 -192.941372 10.139912 BFGS: 59 17:12:34 -193.077405 10.006040 BFGS: 60 17:12:34 -193.187657 9.697793 BFGS: 61 17:12:34 -193.289681 9.570904 BFGS: 62 17:12:34 -193.366854 9.447916 BFGS: 63 17:12:34 -193.421882 9.328585 BFGS: 64 17:12:34 -193.455142 9.212749 BFGS: 65 17:12:34 -193.468420 9.100249 BFGS: 66 17:12:34 -193.462683 8.684421 BFGS: 67 17:12:34 -193.461775 8.577474 BFGS: 68 17:12:34 -193.442449 8.473604 BFGS: 69 17:12:34 -193.405434 8.372694 BFGS: 70 17:12:34 -193.352404 8.274571 BFGS: 71 17:12:34 -193.284425 8.179085 BFGS: 72 17:12:34 -193.202828 8.087486 BFGS: 73 17:12:35 -193.107519 8.004277 BFGS: 74 17:12:35 -193.000862 7.932213 BFGS: 75 17:12:36 -192.881911 7.852691 BFGS: 76 17:12:36 -192.752728 7.775004 BFGS: 77 17:12:36 -192.613471 7.699079 BFGS: 78 17:12:36 -192.464757 7.624865 BFGS: 79 17:12:37 -192.307850 7.552245 BFGS: 80 17:12:37 -192.142708 7.481200 BFGS: 81 17:12:37 -191.969884 7.411658 BFGS: 82 17:12:38 -191.790097 7.343540 BFGS: 83 17:12:38 -191.603850 7.276786 BFGS: 84 17:12:38 -191.411601 7.211334 BFGS: 85 17:12:38 -191.213659 7.147160 BFGS: 86 17:12:39 -191.011088 7.084159 BFGS: 87 17:12:39 -190.803250 7.022349 BFGS: 88 17:12:39 -190.591424 6.961630 BFGS: 89 17:12:39 -190.375059 6.902001 BFGS: 90 17:12:40 -190.155288 6.843391 BFGS: 91 17:12:40 -189.932511 7.080882 BFGS: 92 17:12:41 -189.700461 6.728764 BFGS: 93 17:12:41 -189.474177 6.672627 BFGS: 94 17:12:41 -189.244830 6.617432 BFGS: 95 17:12:41 -189.013155 6.825137 BFGS: 96 17:12:42 -188.773573 6.509332 BFGS: 97 17:12:42 -188.538952 6.745321 BFGS: 98 17:12:42 -188.296633 6.403959 BFGS: 99 17:12:43 -188.060267 6.352339 BFGS: 100 17:12:43 -187.821464 6.301521 BFGS: 101 17:12:43 -187.580814 6.251457 BFGS: 102 17:12:43 -187.338101 6.202129 BFGS: 103 17:12:43 -187.093988 6.153509 BFGS: 104 17:12:44 -186.848917 6.387551 BFGS: 105 17:12:44 -186.597551 6.461438 BFGS: 106 17:12:44 -186.341618 6.010838 BFGS: 107 17:12:44 -186.094659 5.964552 BFGS: 108 17:12:45 -185.846284 5.918899 BFGS: 109 17:12:45 -185.596820 5.873858 BFGS: 110 17:12:46 -185.347123 5.829387 BFGS: 111 17:12:46 -185.097452 6.060719 BFGS: 112 17:12:46 -184.841156 5.741754 BFGS: 113 17:12:46 -184.590829 5.698755 BFGS: 114 17:12:46 -184.340182 5.656273 BFGS: 115 17:12:46 -184.089099 5.614305 BFGS: 116 17:12:46 -183.837684 5.572835 BFGS: 117 17:12:47 -183.585425 5.531864 BFGS: 118 17:12:47 -183.333582 5.491349 BFGS: 119 17:12:47 -183.081434 5.451297 BFGS: 120 17:12:48 -182.829437 5.411687 BFGS: 121 17:12:48 -182.577473 5.372513 BFGS: 122 17:12:48 -182.326068 5.564199 BFGS: 123 17:12:48 -182.069883 5.559571 BFGS: 124 17:12:48 -181.813013 5.256904 BFGS: 125 17:12:49 -181.562652 5.446421 BFGS: 126 17:12:49 -181.307793 5.181741 BFGS: 127 17:12:49 -181.058038 5.144778 BFGS: 128 17:12:49 -180.809268 5.368252 BFGS: 129 17:12:49 -180.555302 5.071645 BFGS: 130 17:12:50 -180.307331 5.035676 BFGS: 131 17:12:50 -180.060587 5.257552 BFGS: 132 17:12:50 -179.808421 4.964491 BFGS: 133 17:12:50 -179.561999 4.929481 BFGS: 134 17:12:51 -179.316681 4.894787 BFGS: 135 17:12:51 -179.071908 4.860419 BFGS: 136 17:12:51 -178.827453 4.826379 BFGS: 137 17:12:51 -178.583323 4.792660 BFGS: 138 17:12:51 -178.339977 4.759244 BFGS: 139 17:12:51 -178.097421 4.726127 BFGS: 140 17:12:52 -177.855473 4.693307 BFGS: 141 17:12:52 -177.614135 4.660781 BFGS: 142 17:12:52 -177.373963 4.838008 BFGS: 143 17:12:52 -177.130664 4.940857 BFGS: 144 17:12:52 -176.884270 4.564297 BFGS: 145 17:12:53 -176.646446 4.532778 BFGS: 146 17:12:53 -176.409948 4.746827 BFGS: 147 17:12:53 -176.168597 4.470273 BFGS: 148 17:12:53 -175.932600 4.439493 BFGS: 149 17:12:53 -175.698081 4.408939 BFGS: 150 17:12:53 -175.464477 4.378627 BFGS: 151 17:12:53 -175.231225 4.348566 BFGS: 152 17:12:53 -174.998915 4.318742 BFGS: 153 17:12:53 -174.767536 4.289155 BFGS: 154 17:12:53 -174.536911 4.259801 BFGS: 155 17:12:53 -174.307052 4.230677 BFGS: 156 17:12:53 -174.077947 4.201780 BFGS: 157 17:12:53 -173.849602 4.173106 BFGS: 158 17:12:53 -173.621837 4.144659 BFGS: 159 17:12:53 -173.395008 4.116424 BFGS: 160 17:12:53 -173.168963 4.088402 BFGS: 161 17:12:53 -172.943158 4.060599 BFGS: 162 17:12:54 -172.718675 4.032996 BFGS: 163 17:12:54 -172.494926 4.005600 BFGS: 164 17:12:54 -172.271791 3.978410 BFGS: 165 17:12:54 -172.049422 3.951415 BFGS: 166 17:12:54 -171.827650 3.924622 BFGS: 167 17:12:54 -171.607033 3.898020 BFGS: 168 17:12:54 -171.387162 3.871609 BFGS: 169 17:12:54 -171.168080 3.845388 BFGS: 170 17:12:54 -170.949366 3.819355 BFGS: 171 17:12:54 -170.731253 3.793507 BFGS: 172 17:12:55 -170.514500 3.767840 BFGS: 173 17:12:55 -170.298444 3.742356 BFGS: 174 17:12:55 -170.082716 3.717052 BFGS: 175 17:12:55 -169.868189 3.691923 BFGS: 176 17:12:55 -169.654247 3.666968 BFGS: 177 17:12:55 -169.441237 3.642186 BFGS: 178 17:12:56 -169.228616 3.617575 BFGS: 179 17:12:56 -169.017083 3.593133 BFGS: 180 17:12:56 -168.806118 3.568858 BFGS: 181 17:12:56 -168.595784 3.447187 BFGS: 182 17:12:56 -168.388612 3.423797 BFGS: 183 17:12:56 -168.182427 3.497097 BFGS: 184 17:12:56 -167.974374 3.377398 BFGS: 185 17:12:56 -167.769440 3.354427 BFGS: 186 17:12:56 -167.565009 3.331611 BFGS: 187 17:12:56 -167.361646 3.308941 BFGS: 188 17:12:57 -167.158997 3.286417 BFGS: 189 17:12:57 -166.956838 3.264041 BFGS: 190 17:12:57 -166.755531 3.241812 BFGS: 191 17:12:57 -166.554748 3.219733 BFGS: 192 17:12:57 -166.354513 3.197792 BFGS: 193 17:12:57 -166.155064 3.175995 BFGS: 194 17:12:57 -165.956446 3.154338 BFGS: 195 17:12:57 -165.758132 3.132829 BFGS: 196 17:12:57 -165.560649 3.111454 BFGS: 197 17:12:57 -165.364008 3.090217 BFGS: 198 17:12:57 -165.168023 3.069117 BFGS: 199 17:12:57 -164.972469 3.048154 BFGS: 200 17:12:57 -164.777764 3.027327 BFGS: 201 17:12:58 -164.583489 3.006636 BFGS: 202 17:12:58 -164.390029 2.986079 BFGS: 203 17:12:58 -164.197177 2.965656 BFGS: 204 17:12:58 -164.004864 2.945365 BFGS: 205 17:12:58 -163.813255 2.925207 BFGS: 206 17:12:58 -163.622246 2.905180 BFGS: 207 17:12:58 -163.431840 2.885284 BFGS: 208 17:12:58 -163.242037 2.865518 BFGS: 209 17:12:58 -163.052829 2.845882 BFGS: 210 17:12:58 -162.864196 2.826375 BFGS: 211 17:12:58 -162.676165 2.806997 BFGS: 212 17:12:58 -162.488507 2.787749 BFGS: 213 17:12:58 -162.301622 2.768627 BFGS: 214 17:12:58 -162.115134 2.749633 BFGS: 215 17:12:58 -161.929394 2.730764 BFGS: 216 17:12:58 -161.744224 2.712021 BFGS: 217 17:12:58 -161.559864 2.774663 BFGS: 218 17:12:59 -161.373752 2.674850 BFGS: 219 17:12:59 -161.190445 2.656441 BFGS: 220 17:12:59 -161.007683 2.638154 BFGS: 221 17:12:59 -160.825470 2.619991 BFGS: 222 17:12:59 -160.643619 2.601952 BFGS: 223 17:12:59 -160.462646 2.584035 BFGS: 224 17:12:59 -160.282254 2.566239 BFGS: 225 17:12:59 -160.102175 2.548565 BFGS: 226 17:12:59 -159.922632 2.531012 BFGS: 227 17:12:59 -159.743627 2.513580 BFGS: 228 17:12:59 -159.565323 2.496268 BFGS: 229 17:12:59 -159.387351 2.479077 BFGS: 230 17:12:59 -159.210091 2.462005 BFGS: 231 17:12:59 -159.033350 2.445052 BFGS: 232 17:12:59 -158.857500 2.503901 BFGS: 233 17:12:59 -158.679839 2.411448 BFGS: 234 17:13:00 -158.504836 2.394811 BFGS: 235 17:13:00 -158.330517 2.378295 BFGS: 236 17:13:00 -158.156334 2.361896 BFGS: 237 17:13:00 -157.982400 2.345612 BFGS: 238 17:13:00 -157.809397 2.329448 BFGS: 239 17:13:00 -157.637069 2.313422 BFGS: 240 17:13:00 -157.465072 2.299673 BFGS: 241 17:13:00 -157.293570 2.286005 BFGS: 242 17:13:00 -157.122730 2.272424 BFGS: 243 17:13:00 -156.952393 2.258923 BFGS: 244 17:13:00 -156.782535 2.245502 BFGS: 245 17:13:00 -156.613173 2.232160 BFGS: 246 17:13:00 -156.444296 2.218896 BFGS: 247 17:13:01 -156.275931 2.205708 BFGS: 248 17:13:01 -156.108042 2.192597 BFGS: 249 17:13:01 -155.940474 2.179558 BFGS: 250 17:13:01 -155.773566 2.166596 BFGS: 251 17:13:01 -155.607135 2.153707 BFGS: 252 17:13:01 -155.441208 2.140890 BFGS: 253 17:13:01 -155.275428 2.128138 BFGS: 254 17:13:01 -155.110467 2.115463 BFGS: 255 17:13:01 -154.946534 2.173773 BFGS: 256 17:13:01 -154.780765 2.090226 BFGS: 257 17:13:01 -154.618337 2.148084 BFGS: 258 17:13:01 -154.453930 2.065182 BFGS: 259 17:13:01 -154.292135 2.052764 BFGS: 260 17:13:01 -154.131497 2.109969 BFGS: 261 17:13:01 -153.968623 2.028024 BFGS: 262 17:13:01 -153.808648 2.015761 BFGS: 263 17:13:01 -153.649128 1.907146 BFGS: 264 17:13:01 -153.492174 1.991486 BFGS: 265 17:13:02 -153.334048 1.883223 BFGS: 266 17:13:02 -153.178441 1.871351 BFGS: 267 17:13:02 -153.023473 1.859538 BFGS: 268 17:13:02 -152.868994 1.943497 BFGS: 269 17:13:02 -152.714346 1.949572 BFGS: 270 17:13:02 -152.558047 1.824230 BFGS: 271 17:13:02 -152.405414 1.812592 BFGS: 272 17:13:02 -152.253238 1.801010 BFGS: 273 17:13:02 -152.101705 1.789485 BFGS: 274 17:13:02 -151.950620 1.778015 BFGS: 275 17:13:02 -151.799987 1.766601 BFGS: 276 17:13:02 -151.649801 1.755241 BFGS: 277 17:13:02 -151.500069 1.743935 BFGS: 278 17:13:02 -151.351600 1.843700 BFGS: 279 17:13:02 -151.200007 1.721373 BFGS: 280 17:13:02 -151.052359 1.710166 BFGS: 281 17:13:02 -150.905151 1.699012 BFGS: 282 17:13:02 -150.758205 1.687909 BFGS: 283 17:13:02 -150.611865 1.676860 BFGS: 284 17:13:02 -150.465802 1.665861 BFGS: 285 17:13:02 -150.320337 1.654914 BFGS: 286 17:13:02 -150.175140 1.644017 BFGS: 287 17:13:02 -150.030537 1.633172 BFGS: 288 17:13:02 -149.887230 1.730717 BFGS: 289 17:13:02 -149.741079 1.611534 BFGS: 290 17:13:02 -149.598478 1.600781 BFGS: 291 17:13:02 -149.456111 1.590077 BFGS: 292 17:13:02 -149.314334 1.579424 BFGS: 293 17:13:02 -149.172960 1.568820 BFGS: 294 17:13:03 -149.031382 1.558266 BFGS: 295 17:13:03 -148.890812 1.547760 BFGS: 296 17:13:03 -148.750633 1.537303 BFGS: 297 17:13:03 -148.610499 1.526894 BFGS: 298 17:13:03 -148.470920 1.516533 BFGS: 299 17:13:03 -148.331725 1.506222 BFGS: 300 17:13:03 -148.193060 1.495959 BFGS: 301 17:13:03 -148.054769 1.485744 BFGS: 302 17:13:03 -147.916838 1.478938 BFGS: 303 17:13:03 -147.779263 1.472530 BFGS: 304 17:13:03 -147.641860 1.466151 BFGS: 305 17:13:03 -147.504972 1.459800 BFGS: 306 17:13:03 -147.368222 1.453477 BFGS: 307 17:13:03 -147.231915 1.447181 BFGS: 308 17:13:03 -147.095991 1.440913 BFGS: 309 17:13:03 -146.960400 1.434673 BFGS: 310 17:13:03 -146.825072 1.428461 BFGS: 311 17:13:03 -146.690064 1.422276 BFGS: 312 17:13:03 -146.555324 1.416119 BFGS: 313 17:13:03 -146.420876 1.409988 BFGS: 314 17:13:03 -146.286340 1.403882 BFGS: 315 17:13:03 -146.152412 1.397807 BFGS: 316 17:13:03 -146.018708 1.391758 BFGS: 317 17:13:03 -145.885254 1.385737 BFGS: 318 17:13:03 -145.751852 1.379738 BFGS: 319 17:13:03 -145.618844 1.373771 BFGS: 320 17:13:03 -145.486031 1.367832 BFGS: 321 17:13:04 -145.353241 1.361920 BFGS: 322 17:13:04 -145.220806 1.356035 BFGS: 323 17:13:04 -145.088549 1.350179 BFGS: 324 17:13:04 -144.956444 1.344350 BFGS: 325 17:13:04 -144.824322 1.338548 BFGS: 326 17:13:04 -144.692503 1.332775 BFGS: 327 17:13:04 -144.560808 1.327029 BFGS: 328 17:13:04 -144.429244 1.321311 BFGS: 329 17:13:04 -144.297770 1.315621 BFGS: 330 17:13:04 -144.166388 1.309960 BFGS: 331 17:13:04 -144.035079 1.304326 BFGS: 332 17:13:04 -143.903692 1.298720 BFGS: 333 17:13:04 -143.772500 1.293144 BFGS: 334 17:13:04 -143.641209 1.287596 BFGS: 335 17:13:04 -143.510096 1.282076 BFGS: 336 17:13:04 -143.379016 1.276585 BFGS: 337 17:13:04 -143.247942 1.271123 BFGS: 338 17:13:04 -143.116857 1.265689 BFGS: 339 17:13:04 -142.985613 1.260276 BFGS: 340 17:13:05 -142.854494 1.254901 BFGS: 341 17:13:05 -142.723339 1.249554 BFGS: 342 17:13:05 -142.592128 1.244237 BFGS: 343 17:13:05 -142.460866 1.238947 BFGS: 344 17:13:05 -142.329214 1.233668 BFGS: 345 17:13:06 -142.197807 1.228437 BFGS: 346 17:13:06 -142.066304 1.223236 BFGS: 347 17:13:06 -141.934710 1.218062 BFGS: 348 17:13:06 -141.802833 1.212908 BFGS: 349 17:13:06 -141.671012 1.207793 BFGS: 350 17:13:06 -141.538898 1.202702 BFGS: 351 17:13:06 -141.406638 1.197640 BFGS: 352 17:13:06 -141.274318 1.192608 BFGS: 353 17:13:06 -141.141923 1.187606 BFGS: 354 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-102.454847 0.009219 BFGS: 8821 17:21:06 -102.455273 0.019474 BFGS: 8822 17:21:06 -102.455898 0.009201 BFGS: 8823 17:21:06 -102.456610 0.009188 BFGS: 8824 17:21:06 -102.535933 0.004466 BFGS: 8825 17:21:06 -102.510730 0.004025 BFGS: 8826 17:21:06 -102.431529 0.009630 BFGS: 8827 17:21:06 -102.487557 0.003621 BFGS: 8828 17:21:06 -102.472544 0.008911 BFGS: 8829 17:21:06 -102.483123 0.003543 BFGS: 8830 17:21:06 -102.477269 0.025970 BFGS: 8831 17:21:06 -102.476857 0.008836 BFGS: 8832 17:21:06 -102.474939 0.019841 BFGS: 8833 17:21:06 -102.477145 0.008831 BFGS: 8834 17:21:06 -102.477344 0.008828 BFGS: 8835 17:21:06 -102.562577 0.004824 BFGS: 8836 17:21:06 -102.533369 0.004351 BFGS: 8837 17:21:07 -102.448159 0.009300 BFGS: 8838 17:21:07 -102.506694 0.003918 BFGS: 8839 17:21:07 -102.489450 0.003638 BFGS: 8840 17:21:07 -102.404761 0.004685 BFGS: 8841 17:21:07 -102.319661 0.011389 BFGS: 8842 17:21:07 -102.378547 0.010436 BFGS: 8843 17:21:07 -102.463674 0.009051 BFGS: 8844 17:21:07 -102.548349 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-102.494112 0.003785 BFGS: 9697 17:21:48 -102.418875 0.009873 BFGS: 9698 17:21:48 -102.473602 0.008858 BFGS: 9699 17:21:48 -102.549026 0.004793 BFGS: 9700 17:21:48 -102.523466 0.004322 BFGS: 9701 17:21:48 -102.448213 0.009333 BFGS: 9702 17:21:48 -102.497361 0.026405 BFGS: 9703 17:21:48 -102.461907 0.009079 BFGS: 9704 17:21:48 -102.471855 0.008895 BFGS: 9705 17:21:48 -102.547402 0.004757 BFGS: 9706 17:21:48 -102.522166 0.015144 BFGS: 9707 17:21:48 -102.483041 0.026123 BFGS: 9708 17:21:48 -102.409504 0.010028 BFGS: 9709 17:21:48 -102.430720 0.005058 BFGS: 9710 17:21:48 -102.423310 0.009774 BFGS: 9711 17:21:48 -102.428025 0.009688 BFGS: 9712 17:21:48 -102.504127 0.003968 BFGS: 9713 17:21:48 -102.482059 0.003566 BFGS: 9714 17:21:48 -102.405997 0.010091 BFGS: 9715 17:21:48 -102.462340 0.009060 BFGS: 9716 17:21:48 -102.538622 0.004592 BFGS: 9717 17:21:48 -102.513684 0.004138 BFGS: 9718 17:21:48 -102.437561 0.009518 BFGS: 9719 17:21:48 -102.490884 0.003723 BFGS: 9720 17:21:48 -102.476318 0.008808 BFGS: 9721 17:21:48 -102.486484 0.003642 BFGS: 9722 17:21:49 -102.483411 0.003587 BFGS: 9723 17:21:49 -102.407544 0.010072 BFGS: 9724 17:21:49 -102.463714 0.009041 BFGS: 9725 17:21:49 -102.537033 0.027182 BFGS: 9726 17:21:49 -102.482530 0.003570 BFGS: 9727 17:21:49 -102.474325 0.008847 BFGS: 9728 17:21:49 -102.480058 0.003524 BFGS: 9729 17:21:49 -102.478302 0.003492 BFGS: 9730 17:21:49 -102.402733 0.010167 BFGS: 9731 17:21:49 -102.456261 0.019511 BFGS: 9732 17:21:49 -102.421996 0.004882 BFGS: 9733 17:21:49 -102.408799 0.010053 BFGS: 9734 17:21:49 -102.417421 0.009895 BFGS: 9735 17:21:49 -102.493107 0.003763 BFGS: 9736 17:21:49 -102.472606 0.008879 BFGS: 9737 17:21:49 -102.484229 0.026145 BFGS: 9738 17:21:49 -102.476394 0.008809 BFGS: 9739 17:21:49 -102.475992 0.025983 BFGS: 9740 17:21:49 -102.477111 0.008797 BFGS: 9741 17:21:49 -102.477645 0.008787 BFGS: 9742 17:21:49 -102.556448 0.004864 BFGS: 9743 17:21:49 -102.529713 0.004393 BFGS: 9744 17:21:49 -102.448204 0.019369 BFGS: 9745 17:21:49 -102.372037 0.010654 BFGS: 9746 17:21:50 -102.396608 0.018392 BFGS: 9747 17:21:50 -102.378954 0.018058 BFGS: 9748 17:21:50 -102.302825 0.011867 BFGS: 9749 17:21:50 -102.332782 0.011341 BFGS: 9750 17:21:50 -102.411715 0.009952 BFGS: 9751 17:21:50 -102.490312 0.003702 BFGS: 9752 17:21:50 -102.469325 0.008934 BFGS: 9753 17:21:50 -102.484278 0.014427 BFGS: 9754 17:21:50 -102.475194 0.008830 BFGS: 9755 17:21:50 -102.478307 0.003491 BFGS: 9756 17:21:50 -102.477781 0.008785 BFGS: 9757 17:21:50 -102.478023 0.003485 BFGS: 9758 17:21:50 -102.477819 0.003482 BFGS: 9759 17:21:50 -102.403345 0.010180 BFGS: 9760 17:21:50 -102.458877 0.009140 BFGS: 9761 17:21:50 -102.530752 0.027076 BFGS: 9762 17:21:50 -102.477979 0.008783 BFGS: 9763 17:21:50 -102.491417 0.003732 BFGS: 9764 17:21:50 -102.487343 0.003657 BFGS: 9765 17:21:50 -102.412973 0.010004 BFGS: 9766 17:21:50 -102.467672 0.008978 BFGS: 9767 17:21:50 -102.542168 0.004675 BFGS: 9768 17:21:50 -102.517748 0.015069 BFGS: 9769 17:21:50 -102.482733 0.003575 BFGS: 9770 17:21:50 -102.472355 0.008883 BFGS: 9771 17:21:51 -102.479649 0.003518 BFGS: 9772 17:21:51 -102.477944 0.008779 BFGS: 9773 17:21:51 -102.479029 0.003507 BFGS: 9774 17:21:51 -102.478586 0.003499 BFGS: 9775 17:21:51 -102.404339 0.010163 BFGS: 9776 17:21:51 -102.459740 0.009123 BFGS: 9777 17:21:51 -102.533963 0.004530 BFGS: 9778 17:21:51 -102.509939 0.004083 BFGS: 9779 17:21:51 -102.435810 0.009575 BFGS: 9780 17:21:51 -102.488004 0.003674 BFGS: 9781 17:21:51 -102.473943 0.008856 BFGS: 9782 17:21:51 -102.483800 0.003595 BFGS: 9783 17:21:51 -102.480999 0.014373 BFGS: 9784 17:21:51 -102.477370 0.008788 BFGS: 9785 17:21:51 -102.478400 0.003496 BFGS: 9786 17:21:51 -102.477974 0.003489 BFGS: 9787 17:21:51 -102.401108 0.010169 BFGS: 9788 17:21:51 -102.458376 0.009133 BFGS: 9789 17:21:51 -102.535392 0.004520 BFGS: 9790 17:21:51 -102.510776 0.004076 BFGS: 9791 17:21:51 -102.433882 0.009579 BFGS: 9792 17:21:51 -102.488128 0.003669 BFGS: 9793 17:21:51 -102.473496 0.008861 BFGS: 9794 17:21:51 -102.483774 0.003590 BFGS: 9795 17:21:52 -102.480711 0.003535 BFGS: 9796 17:21:52 -102.403999 0.010122 BFGS: 9797 17:21:52 -102.461083 0.005624 BFGS: 9798 17:21:52 -102.440204 0.009466 BFGS: 9799 17:21:52 -102.453141 0.009231 BFGS: 9800 17:21:52 -102.530008 0.004422 BFGS: 9801 17:21:52 -102.505858 0.003987 BFGS: 9802 17:21:52 -102.429098 0.009669 BFGS: 9803 17:21:52 -102.483632 0.003586 BFGS: 9804 17:21:52 -102.466338 0.019711 BFGS: 9805 17:21:52 -102.450948 0.009269 BFGS: 9806 17:21:52 -102.456927 0.005547 BFGS: 9807 17:21:52 -102.454582 0.009204 BFGS: 9808 17:21:52 -102.453104 0.019456 BFGS: 9809 17:21:52 -102.455022 0.009196 BFGS: 9810 17:21:52 -102.455462 0.005520 BFGS: 9811 17:21:52 -102.452360 0.019441 BFGS: 9812 17:21:52 -102.455049 0.009196 BFGS: 9813 17:21:52 -102.455100 0.009195 BFGS: 9814 17:21:52 -102.546107 0.004443 BFGS: 9815 17:21:52 -102.514744 0.003969 BFGS: 9816 17:21:52 -102.420708 0.018926 BFGS: 9817 17:21:52 -102.332161 0.011037 BFGS: 9818 17:21:52 -102.366403 0.010524 BFGS: 9819 17:21:53 -102.454894 0.019488 BFGS: 9820 17:21:53 -102.398816 0.010035 BFGS: 9821 17:21:53 -102.418890 0.009733 BFGS: 9822 17:21:53 -102.509775 0.003911 BFGS: 9823 17:21:53 -102.482351 0.003495 BFGS: 9824 17:21:53 -102.391480 0.010145 BFGS: 9825 17:21:53 -102.458713 0.009133 BFGS: 9826 17:21:53 -102.549794 0.004516 BFGS: 9827 17:21:53 -102.518402 0.004039 BFGS: 9828 17:21:53 -102.427528 0.009607 BFGS: 9829 17:21:53 -102.487981 0.026110 BFGS: 9830 17:21:53 -102.444779 0.009346 BFGS: 9831 17:21:53 -102.457062 0.009161 BFGS: 9832 17:21:53 -102.545470 0.027048 BFGS: 9833 17:21:53 -102.480370 0.005906 BFGS: 9834 17:21:53 -102.461033 0.009102 BFGS: 9835 17:21:53 -102.472659 0.008927 BFGS: 9836 17:21:53 -102.563532 0.004715 BFGS: 9837 17:21:53 -102.531618 0.004232 BFGS: 9838 17:21:53 -102.440629 0.009411 BFGS: 9839 17:21:53 -102.503038 0.003799 BFGS: 9840 17:21:53 -102.484886 0.003525 BFGS: 9841 17:21:53 -102.394113 0.010106 BFGS: 9842 17:21:53 -102.461678 0.009094 BFGS: 9843 17:21:53 -102.552455 0.004544 BFGS: 9844 17:21:54 -102.522026 0.004084 BFGS: 9845 17:21:54 -102.431243 0.009551 BFGS: 9846 17:21:54 -102.494667 0.003671 BFGS: 9847 17:21:54 -102.477379 0.008860 BFGS: 9848 17:21:54 -102.489457 0.003593 BFGS: 9849 17:21:54 -102.485828 0.003538 BFGS: 9850 17:21:54 -102.395511 0.010078 BFGS: 9851 17:21:54 -102.462550 0.009080 BFGS: 9852 17:21:54 -102.550375 0.033078 BFGS: 9853 17:21:54 -102.482209 0.008787 BFGS: 9854 17:21:54 -102.496764 0.003702 BFGS: 9855 17:21:54 -102.492306 0.003636 BFGS: 9856 17:21:54 -102.402213 0.009973 BFGS: 9857 17:21:54 -102.468437 0.008991 BFGS: 9858 17:21:54 -102.558576 0.004627 BFGS: 9859 17:21:54 -102.525291 0.026707 BFGS: 9860 17:21:54 -102.490387 0.003584 BFGS: 9861 17:21:54 -102.484466 0.003491 BFGS: 9862 17:21:54 -102.396644 0.010158 BFGS: 9863 17:21:54 -102.461702 0.009141 BFGS: 9864 17:21:54 -102.549792 0.004514 BFGS: 9865 17:21:54 -102.520736 0.004057 BFGS: 9866 17:21:54 -102.432767 0.009595 BFGS: 9867 17:21:54 -102.494296 0.003642 BFGS: 9868 17:21:54 -102.477433 0.008897 BFGS: 9869 17:21:55 -102.489212 0.003563 BFGS: 9870 17:21:55 -102.485668 0.003507 BFGS: 9871 17:21:55 -102.397356 0.010141 BFGS: 9872 17:21:55 -102.462870 0.005588 BFGS: 9873 17:21:55 -102.439055 0.009492 BFGS: 9874 17:21:55 -102.453832 0.009262 BFGS: 9875 17:21:55 -102.542270 0.004393 BFGS: 9876 17:21:55 -102.513809 0.003947 BFGS: 9877 17:21:55 -102.425387 0.009704 BFGS: 9878 17:21:55 -102.485149 0.026030 BFGS: 9879 17:21:55 -102.442356 0.009439 BFGS: 9880 17:21:55 -102.451688 0.019383 BFGS: 9881 17:21:55 -102.446326 0.009377 BFGS: 9882 17:21:55 -102.448991 0.009335 BFGS: 9883 17:21:55 -102.536797 0.004318 BFGS: 9884 17:21:55 -102.508859 0.003878 BFGS: 9885 17:21:55 -102.418276 0.018818 BFGS: 9886 17:21:55 -102.333314 0.011149 BFGS: 9887 17:21:55 -102.365315 0.010646 BFGS: 9888 17:21:55 -102.452913 0.009266 BFGS: 9889 17:21:55 -102.540261 0.004387 BFGS: 9890 17:21:55 -102.512243 0.003943 BFGS: 9891 17:21:55 -102.424953 0.009708 BFGS: 9892 17:21:56 -102.486716 0.003540 BFGS: 9893 17:21:56 -102.470267 0.008993 BFGS: 9894 17:21:56 -102.482369 0.008802 BFGS: 9895 17:21:56 -102.569877 0.004854 BFGS: 9896 17:21:56 -102.539296 0.004369 BFGS: 9897 17:21:56 -102.451884 0.009284 BFGS: 9898 17:21:56 -102.508699 0.026447 BFGS: 9899 17:21:56 -102.467469 0.009038 BFGS: 9900 17:21:56 -102.478955 0.005859 BFGS: 9901 17:21:56 -102.474340 0.008930 BFGS: 9902 17:21:56 -102.477039 0.008887 BFGS: 9903 17:21:56 -102.564351 0.004769 BFGS: 9904 17:21:56 -102.534377 0.004293 BFGS: 9905 17:21:56 -102.447122 0.009360 BFGS: 9906 17:21:56 -102.507027 0.003860 BFGS: 9907 17:21:56 -102.489517 0.014412 BFGS: 9908 17:21:56 -102.465615 0.009076 BFGS: 9909 17:21:56 -102.474946 0.008925 BFGS: 9910 17:21:56 -102.560447 0.004731 BFGS: 9911 17:21:56 -102.531449 0.004262 BFGS: 9912 17:21:56 -102.445974 0.009392 BFGS: 9913 17:21:56 -102.504911 0.003834 BFGS: 9914 17:21:56 -102.487667 0.003555 BFGS: 9915 17:21:56 -102.402314 0.010096 BFGS: 9916 17:21:57 -102.465304 0.009080 BFGS: 9917 17:21:57 -102.548006 0.027145 BFGS: 9918 17:21:57 -102.486459 0.003536 BFGS: 9919 17:21:57 -102.477116 0.008889 BFGS: 9920 17:21:57 -102.483648 0.003490 BFGS: 9921 17:21:57 -102.482139 0.008808 BFGS: 9922 17:21:57 -102.483562 0.008785 BFGS: 9923 17:21:57 -102.568825 0.004873 BFGS: 9924 17:21:57 -102.539263 0.004393 BFGS: 9925 17:21:57 -102.454040 0.009263 BFGS: 9926 17:21:57 -102.509631 0.032435 BFGS: 9927 17:21:57 -102.467032 0.009052 BFGS: 9928 17:21:57 -102.476999 0.008891 BFGS: 9929 17:21:57 -102.559491 0.027350 BFGS: 9930 17:21:57 -102.497735 0.003719 BFGS: 9931 17:21:57 -102.487482 0.003553 BFGS: 9932 17:21:57 -102.402295 0.010098 BFGS: 9933 17:21:57 -102.465165 0.009082 BFGS: 9934 17:21:57 -102.550431 0.004574 BFGS: 9935 17:21:57 -102.522393 0.004120 BFGS: 9936 17:21:57 -102.437165 0.009535 BFGS: 9937 17:21:57 -102.496692 0.003703 BFGS: 9938 17:21:57 -102.480253 0.008837 BFGS: 9939 17:21:57 -102.491709 0.003623 BFGS: 9940 17:21:57 -102.488237 0.003567 BFGS: 9941 17:21:58 -102.402885 0.010085 BFGS: 9942 17:21:58 -102.462967 0.019578 BFGS: 9943 17:21:58 -102.424005 0.009744 BFGS: 9944 17:21:58 -102.437778 0.009522 BFGS: 9945 17:21:58 -102.523144 0.004132 BFGS: 9946 17:21:58 -102.497335 0.003714 BFGS: 9947 17:21:58 -102.409136 0.018642 BFGS: 9948 17:21:58 -102.326836 0.011317 BFGS: 9949 17:21:58 -102.355172 0.017700 BFGS: 9950 17:21:58 -102.338571 0.011127 BFGS: 9951 17:21:58 -102.345826 0.011010 BFGS: 9952 17:21:58 -102.430976 0.009629 BFGS: 9953 17:21:58 -102.515753 0.004025 BFGS: 9954 17:21:58 -102.490672 0.003616 BFGS: 9955 17:21:58 -102.405886 0.010035 BFGS: 9956 17:21:58 -102.465302 0.019627 BFGS: 9957 17:21:58 -102.426703 0.009697 BFGS: 9958 17:21:58 -102.440304 0.009476 BFGS: 9959 17:21:58 -102.525082 0.004178 BFGS: 9960 17:21:58 -102.499242 0.003757 BFGS: 9961 17:21:58 -102.414494 0.009895 BFGS: 9962 17:21:58 -102.476035 0.008893 BFGS: 9963 17:21:58 -102.560847 0.004762 BFGS: 9964 17:21:58 -102.532037 0.004292 BFGS: 9965 17:21:59 -102.447271 0.009362 BFGS: 9966 17:21:59 -102.502908 0.026374 BFGS: 9967 17:21:59 -102.459807 0.019531 BFGS: 9968 17:21:59 -102.377594 0.010496 BFGS: 9969 17:21:59 -102.403961 0.018552 BFGS: 9970 17:21:59 -102.388053 0.004356 BFGS: 9971 17:21:59 -102.381637 0.010431 BFGS: 9972 17:21:59 -102.385935 0.010361 BFGS: 9973 17:21:59 -102.471065 0.008976 BFGS: 9974 17:21:59 -102.555842 0.004680 BFGS: 9975 17:21:59 -102.527460 0.004217 BFGS: 9976 17:21:59 -102.439874 0.019181 BFGS: 9977 17:21:59 -102.358156 0.010820 BFGS: 9978 17:21:59 -102.387965 0.010334 BFGS: 9979 17:21:59 -102.472578 0.008948 BFGS: 9980 17:21:59 -102.556822 0.004708 BFGS: 9981 17:21:59 -102.528666 0.015091 BFGS: 9982 17:21:59 -102.485316 0.026062 BFGS: 9983 17:21:59 -102.402567 0.018487 BFGS: 9984 17:21:59 -102.322494 0.011465 BFGS: 9985 17:21:59 -102.353126 0.010956 BFGS: 9986 17:21:59 -102.436134 0.009571 BFGS: 9987 17:21:59 -102.518892 0.014929 BFGS: 9988 17:21:59 -102.468392 0.009030 BFGS: 9989 17:22:00 -102.487092 0.003557 BFGS: 9990 17:22:00 -102.482124 0.008799 BFGS: 9991 17:22:00 -102.485518 0.003531 BFGS: 9992 17:22:00 -102.484406 0.003513 BFGS: 9993 17:22:00 -102.397995 0.018424 BFGS: 9994 17:22:00 -102.317657 0.011522 BFGS: 9995 17:22:00 -102.348935 0.011006 BFGS: 9996 17:22:00 -102.432408 0.009623 BFGS: 9997 17:22:00 -102.515355 0.004033 BFGS: 9998 17:22:00 -102.490451 0.014449 BFGS: 9999 17:22:00 -102.455864 0.009236 BFGS: 10000 17:22:00 -102.469358 0.009008 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00010285503562846168 eV/Angstrom Maximum stress component: 8.147617369859826e-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 = [[7.50011208e-01 8.75001315e-01 7.49988575e-01] [7.49988792e-01 1.24998685e-01 2.49988575e-01] [2.49988792e-01 3.75001315e-01 7.50011425e-01] [2.50011208e-01 6.24998685e-01 2.50011425e-01] [2.49988792e-01 1.24998685e-01 2.50011425e-01] [2.50011208e-01 8.75001315e-01 7.50011425e-01] [7.50011208e-01 6.24998685e-01 2.49988575e-01] [7.49988792e-01 3.75001315e-01 7.49988575e-01] [9.99972242e-01 8.74994942e-01 8.33535273e-02] [5.00027758e-01 1.25005058e-01 5.83353527e-01] [2.77576716e-05 3.74994942e-01 4.16646473e-01] [4.99972242e-01 6.25005058e-01 9.16646473e-01] [2.77576716e-05 1.25005058e-01 9.16646473e-01] [4.99972242e-01 8.74994942e-01 4.16646473e-01] [9.99972242e-01 6.25005058e-01 5.83353527e-01] [5.00027758e-01 3.74994942e-01 8.33535273e-02] [9.99963182e-01 6.25005832e-01 9.16649742e-01] [5.00036818e-01 3.74994168e-01 4.16649742e-01] [3.68180812e-05 1.25005832e-01 5.83350258e-01] [4.99963182e-01 8.74994168e-01 8.33502583e-02] [3.68180812e-05 3.74994168e-01 8.33502583e-02] [4.99963182e-01 6.25005832e-01 5.83350258e-01] [9.99963182e-01 8.74994168e-01 4.16649742e-01] [5.00036818e-01 1.25005832e-01 9.16649742e-01]] cellpar = Cell([[12.544143417536644, 4.0956819623764544e-35, 0.0], [-6.449241497692517e-35, 21.112835688257352, 0.0], [0.0, 0.0, 18.294382717638012]]) forces = [[-1.99942062e-05 7.03396699e-05 3.84728199e-05] [ 1.99942062e-05 -7.03396699e-05 3.84728199e-05] [ 1.99942062e-05 7.03396699e-05 -3.84728199e-05] [-1.99942062e-05 -7.03396699e-05 -3.84728199e-05] [ 1.99942062e-05 -7.03396699e-05 -3.84728199e-05] [-1.99942062e-05 7.03396699e-05 -3.84728199e-05] [-1.99942062e-05 -7.03396699e-05 3.84728199e-05] [ 1.99942062e-05 7.03396699e-05 3.84728199e-05] [-1.35619190e-05 9.87608638e-05 -1.02855036e-04] [ 1.35619190e-05 -9.87608638e-05 -1.02855036e-04] [ 1.35619190e-05 9.87608638e-05 1.02855036e-04] [-1.35619190e-05 -9.87608638e-05 1.02855036e-04] [ 1.35619190e-05 -9.87608638e-05 1.02855036e-04] [-1.35619190e-05 9.87608638e-05 1.02855036e-04] [-1.35619190e-05 -9.87608638e-05 -1.02855036e-04] [ 1.35619190e-05 9.87608638e-05 -1.02855036e-04] [ 2.58830849e-05 -9.41243288e-05 9.83532161e-05] [-2.58830849e-05 9.41243288e-05 9.83532161e-05] [-2.58830849e-05 -9.41243288e-05 -9.83532161e-05] [ 2.58830849e-05 9.41243288e-05 -9.83532161e-05] [-2.58830849e-05 9.41243288e-05 -9.83532161e-05] [ 2.58830849e-05 -9.41243288e-05 -9.83532161e-05] [ 2.58830849e-05 9.41243288e-05 9.83532161e-05] [-2.58830849e-05 -9.41243288e-05 9.83532161e-05]] stress = [ 8.07130649e-05 7.82815906e-05 8.14761737e-05 0.00000000e+00 0.00000000e+00 -4.30830201e-40] energy per atom = -4.269556597598326 =============================================== 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_hP3_191_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.