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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 15:18:51 -45.227421 39.116015 BFGS: 1 15:18:51 -55.972723 3.982166 BFGS: 2 15:18:51 -58.121201 3.759346 BFGS: 3 15:18:51 -61.365089 4.372403 BFGS: 4 15:18:51 -65.295875 5.720424 BFGS: 5 15:18:51 -66.858188 20.431978 BFGS: 6 15:18:51 -73.822014 18.647455 BFGS: 7 15:18:51 -82.264276 17.041201 BFGS: 8 15:18:51 -92.336473 16.971995 BFGS: 9 15:18:53 -104.465514 18.122497 BFGS: 10 15:18:53 -118.819624 19.832995 BFGS: 11 15:18:53 -134.826701 20.564111 BFGS: 12 15:18:53 -150.050173 16.888508 BFGS: 13 15:18:53 -157.875218 3.439107 BFGS: 14 15:18:53 -157.960169 2.933818 BFGS: 15 15:18:54 -157.526544 13.324896 BFGS: 16 15:18:54 -158.745138 4.764066 BFGS: 17 15:18:54 -160.316828 6.261044 BFGS: 18 15:18:54 -162.626155 7.479234 BFGS: 19 15:18:54 -165.826885 10.703483 BFGS: 20 15:18:54 -169.434264 12.335723 BFGS: 21 15:18:54 -172.885735 24.590580 BFGS: 22 15:18:55 -175.428390 40.383300 BFGS: 23 15:18:55 -180.968655 31.678647 BFGS: 24 15:18:55 -185.759138 23.471745 BFGS: 25 15:18:55 -187.866227 14.142239 BFGS: 26 15:18:55 -188.942507 10.321696 BFGS: 27 15:18:55 -190.024165 9.175680 BFGS: 28 15:18:55 -191.021229 8.246485 BFGS: 29 15:18:56 -191.819475 7.367460 BFGS: 30 15:18:56 -192.497669 7.359484 BFGS: 31 15:18:56 -193.120354 7.804768 BFGS: 32 15:18:56 -193.734111 8.295127 BFGS: 33 15:18:56 -194.361489 8.879229 BFGS: 34 15:18:56 -194.975976 9.674449 BFGS: 35 15:18:57 -195.613577 10.680873 BFGS: 36 15:18:57 -196.158773 12.071022 BFGS: 37 15:18:57 -197.826022 7.592712 BFGS: 38 15:18:57 -198.716583 6.919974 BFGS: 39 15:18:57 -199.556313 6.370825 BFGS: 40 15:18:57 -200.356849 6.093765 BFGS: 41 15:18:58 -201.097312 5.823810 BFGS: 42 15:18:58 -201.748721 5.467559 BFGS: 43 15:18:58 -202.317541 5.208220 BFGS: 44 15:18:58 -202.829723 5.649020 BFGS: 45 15:18:58 -203.279575 5.586050 BFGS: 46 15:18:58 -203.688456 5.300243 BFGS: 47 15:18:59 -204.018677 4.471547 BFGS: 48 15:18:59 -204.333354 3.981194 BFGS: 49 15:18:59 -204.574492 4.034328 BFGS: 50 15:18:59 -204.793291 4.375385 BFGS: 51 15:18:59 -204.983987 4.646469 BFGS: 52 15:19:00 -205.159605 4.870028 BFGS: 53 15:19:00 -205.327502 5.254590 BFGS: 54 15:19:00 -205.493107 5.820920 BFGS: 55 15:19:00 -205.659191 6.393529 BFGS: 56 15:19:00 -205.826932 6.982393 BFGS: 57 15:19:01 -205.994408 7.612443 BFGS: 58 15:19:01 -206.161516 8.267968 BFGS: 59 15:19:01 -206.328431 8.956227 BFGS: 60 15:19:01 -206.495220 9.675470 BFGS: 61 15:19:01 -206.662010 10.429552 BFGS: 62 15:19:01 -206.829556 11.216930 BFGS: 63 15:19:01 -206.998620 12.051181 BFGS: 64 15:19:01 -207.168728 12.903357 BFGS: 65 15:19:01 -207.339306 13.813595 BFGS: 66 15:19:01 -207.510311 14.758699 BFGS: 67 15:19:02 -207.682020 15.761019 BFGS: 68 15:19:02 -207.855020 16.794219 BFGS: 69 15:19:02 -208.029689 17.907313 BFGS: 70 15:19:02 -208.203609 19.033382 BFGS: 71 15:19:02 -208.377730 20.240391 BFGS: 72 15:19:02 -208.549789 21.459284 BFGS: 73 15:19:02 -208.724552 22.770334 BFGS: 74 15:19:02 -208.898050 24.053851 BFGS: 75 15:19:02 -209.071833 25.441849 BFGS: 76 15:19:02 -209.242385 26.807697 BFGS: 77 15:19:02 -209.414278 28.316361 BFGS: 78 15:19:02 -209.579638 29.714114 BFGS: 79 15:19:03 -209.753742 31.534299 BFGS: 80 15:19:03 -209.931488 33.605338 BFGS: 81 15:19:03 -210.096307 34.309707 BFGS: 82 15:19:03 -210.280088 35.707368 BFGS: 83 15:19:03 -210.475119 37.581170 BFGS: 84 15:19:03 -210.436506 39.786617 BFGS: 85 15:19:03 -210.730948 41.438132 BFGS: 86 15:19:03 -210.998473 42.999776 BFGS: 87 15:19:03 -211.261489 44.697149 BFGS: 88 15:19:03 -211.517551 46.366630 BFGS: 89 15:19:03 -211.777193 48.254712 BFGS: 90 15:19:03 -212.049779 50.135598 BFGS: 91 15:19:04 -212.349088 52.176856 BFGS: 92 15:19:04 -212.688831 54.229023 BFGS: 93 15:19:04 -213.087201 56.408531 BFGS: 94 15:19:04 -213.571560 58.624130 BFGS: 95 15:19:04 -214.184411 60.959400 BFGS: 96 15:19:04 -214.986932 63.274773 BFGS: 97 15:19:04 -216.056551 65.560060 BFGS: 98 15:19:04 -217.492148 67.458455 BFGS: 99 15:19:04 -219.365413 68.400683 BFGS: 100 15:19:04 -221.065400 67.678078 BFGS: 101 15:19:04 -222.174826 65.519355 BFGS: 102 15:19:05 -223.036342 62.981939 BFGS: 103 15:19:05 -223.917794 59.781668 BFGS: 104 15:19:05 -224.796865 56.496984 BFGS: 105 15:19:05 -225.661205 53.564158 BFGS: 106 15:19:05 -226.440519 50.801518 BFGS: 107 15:19:05 -227.163042 48.618051 BFGS: 108 15:19:05 -227.860702 46.179461 BFGS: 109 15:19:05 -228.530909 44.212749 BFGS: 110 15:19:05 -229.185041 42.033155 BFGS: 111 15:19:06 -229.787548 40.202548 BFGS: 112 15:19:06 -230.341993 38.428941 BFGS: 113 15:19:06 -230.851649 36.857406 BFGS: 114 15:19:06 -231.322808 35.394818 BFGS: 115 15:19:06 -231.760301 34.066837 BFGS: 116 15:19:06 -232.169214 32.851199 BFGS: 117 15:19:06 -232.553984 31.734920 BFGS: 118 15:19:06 -232.918789 30.705205 BFGS: 119 15:19:06 -233.266300 29.757957 BFGS: 120 15:19:07 -233.600171 28.879790 BFGS: 121 15:19:07 -233.922462 28.066867 BFGS: 122 15:19:07 -234.235591 27.314181 BFGS: 123 15:19:07 -234.541130 26.614787 BFGS: 124 15:19:07 -234.840599 25.963775 BFGS: 125 15:19:07 -235.135237 25.356056 BFGS: 126 15:19:07 -235.426668 24.781890 BFGS: 127 15:19:07 -235.715690 24.250991 BFGS: 128 15:19:08 -236.002725 23.753572 BFGS: 129 15:19:08 -236.287749 23.283077 BFGS: 130 15:19:08 -236.572290 22.831890 BFGS: 131 15:19:08 -236.856049 22.408758 BFGS: 132 15:19:08 -237.139611 22.002841 BFGS: 133 15:19:08 -237.423243 21.615788 BFGS: 134 15:19:09 -237.707106 21.245529 BFGS: 135 15:19:09 -237.991351 20.890640 BFGS: 136 15:19:09 -238.276084 20.549551 BFGS: 137 15:19:10 -238.561365 20.223042 BFGS: 138 15:19:10 -238.842786 19.870224 BFGS: 139 15:19:10 -239.128429 19.556755 BFGS: 140 15:19:10 -239.397790 19.147973 BFGS: 141 15:19:11 -239.678752 18.815675 BFGS: 142 15:19:11 -239.962520 18.495634 BFGS: 143 15:19:11 -240.250875 18.208261 BFGS: 144 15:19:12 -240.545502 17.943479 BFGS: 145 15:19:12 -240.847939 17.707091 BFGS: 146 15:19:12 -241.159352 17.499527 BFGS: 147 15:19:12 -241.480853 17.315006 BFGS: 148 15:19:13 -241.813998 17.169266 BFGS: 149 15:19:13 -242.157418 17.042182 BFGS: 150 15:19:14 -242.511014 16.935085 BFGS: 151 15:19:14 -242.874580 16.845598 BFGS: 152 15:19:14 -243.247858 16.771492 BFGS: 153 15:19:15 -243.631891 16.707953 BFGS: 154 15:19:15 -244.025905 16.658527 BFGS: 155 15:19:15 -244.430733 16.621129 BFGS: 156 15:19:15 -244.844277 16.580843 BFGS: 157 15:19:16 -245.267055 16.564146 BFGS: 158 15:19:16 -245.698144 16.548361 BFGS: 159 15:19:16 -246.138385 16.542254 BFGS: 160 15:19:17 -246.586798 16.538318 BFGS: 161 15:19:17 -247.043119 16.536566 BFGS: 162 15:19:17 -247.507361 16.536630 BFGS: 163 15:19:18 -247.980667 16.536820 BFGS: 164 15:19:18 -248.463454 16.535931 BFGS: 165 15:19:18 -248.955428 16.544572 BFGS: 166 15:19:18 -249.456308 16.549189 BFGS: 167 15:19:19 -249.966935 16.556605 BFGS: 168 15:19:19 -250.487384 16.563847 BFGS: 169 15:19:19 -251.016696 16.561450 BFGS: 170 15:19:20 -251.555477 16.567588 BFGS: 171 15:19:20 -252.103856 16.575634 BFGS: 172 15:19:20 -252.663808 16.577686 BFGS: 173 15:19:20 -253.233219 16.577118 BFGS: 174 15:19:21 -253.813170 16.576368 BFGS: 175 15:19:21 -254.404135 16.574513 BFGS: 176 15:19:21 -255.007542 16.570894 BFGS: 177 15:19:22 -255.623869 16.568822 BFGS: 178 15:19:22 -256.255467 16.563257 BFGS: 179 15:19:22 -256.899125 16.558077 BFGS: 180 15:19:23 -257.556557 16.549046 BFGS: 181 15:19:23 -258.229392 16.544509 BFGS: 182 15:19:23 -258.915712 16.535177 BFGS: 183 15:19:24 -259.619155 16.528082 BFGS: 184 15:19:24 -260.339400 16.521790 BFGS: 185 15:19:24 -261.077150 16.519666 BFGS: 186 15:19:25 -261.835038 16.510602 BFGS: 187 15:19:25 -262.612220 16.503366 BFGS: 188 15:19:25 -263.411772 16.497175 BFGS: 189 15:19:26 -264.232822 16.493980 BFGS: 190 15:19:26 -265.077225 16.491463 BFGS: 191 15:19:27 -265.946732 16.485273 BFGS: 192 15:19:27 -266.843373 16.492528 BFGS: 193 15:19:27 -267.767100 16.496707 BFGS: 194 15:19:28 -268.718995 16.504875 BFGS: 195 15:19:28 -269.700156 16.510080 BFGS: 196 15:19:29 -270.709673 16.514625 BFGS: 197 15:19:29 -271.754372 16.523842 BFGS: 198 15:19:29 -272.834007 16.537125 BFGS: 199 15:19:30 -273.950690 16.554204 BFGS: 200 15:19:30 -275.106499 16.575518 BFGS: 201 15:19:31 -276.304447 16.607616 BFGS: 202 15:19:31 -277.547102 16.639941 BFGS: 203 15:19:32 -278.824672 16.684421 BFGS: 204 15:19:32 -280.130436 16.719712 BFGS: 205 15:19:32 -281.469520 16.768930 BFGS: 206 15:19:33 -282.844555 16.822387 BFGS: 207 15:19:33 -284.257270 16.882220 BFGS: 208 15:19:33 -285.710557 16.962222 BFGS: 209 15:19:33 -287.203270 17.041104 BFGS: 210 15:19:33 -288.742523 17.125135 BFGS: 211 15:19:33 -290.329995 17.210336 BFGS: 212 15:19:33 -291.966238 17.311768 BFGS: 213 15:19:33 -293.657234 17.426834 BFGS: 214 15:19:33 -295.407565 17.549287 BFGS: 215 15:19:34 -297.219970 17.679175 BFGS: 216 15:19:34 -299.095905 17.826556 BFGS: 217 15:19:34 -301.043248 17.988795 BFGS: 218 15:19:34 -303.063398 18.162291 BFGS: 219 15:19:34 -305.162993 18.355498 BFGS: 220 15:19:34 -307.344696 18.562174 BFGS: 221 15:19:35 -309.629592 18.779815 BFGS: 222 15:19:35 -311.997228 19.200839 BFGS: 223 15:19:36 -314.466404 19.776567 BFGS: 224 15:19:36 -317.033004 20.379914 BFGS: 225 15:19:36 -319.702694 21.003805 BFGS: 226 15:19:37 -322.488276 21.646431 BFGS: 227 15:19:37 -325.390398 22.315202 BFGS: 228 15:19:38 -328.431146 23.013002 BFGS: 229 15:19:38 -331.604564 23.718467 BFGS: 230 15:19:38 -334.902679 24.439693 BFGS: 231 15:19:39 -338.350123 25.187740 BFGS: 232 15:19:39 -341.970016 25.978471 BFGS: 233 15:19:40 -345.742152 26.792296 BFGS: 234 15:19:40 -349.676254 27.626556 BFGS: 235 15:19:41 -353.690842 28.475612 BFGS: 236 15:19:41 -357.731110 29.311084 BFGS: 237 15:19:42 -361.784284 30.142749 BFGS: 238 15:19:42 -365.843463 30.944645 BFGS: 239 15:19:43 -369.886534 31.758591 BFGS: 240 15:19:43 -373.913787 32.548163 BFGS: 241 15:19:44 -377.921708 33.337632 BFGS: 242 15:19:44 -381.940327 34.132859 BFGS: 243 15:19:45 -385.930785 34.927298 BFGS: 244 15:19:46 -389.931731 35.739141 BFGS: 245 15:19:46 -393.944020 36.557196 BFGS: 246 15:19:47 -397.901468 37.404984 BFGS: 247 15:19:48 -401.818761 38.261750 BFGS: 248 15:19:49 -405.674022 39.135114 BFGS: 249 15:19:49 -409.466442 40.026557 BFGS: 250 15:19:50 -413.159355 40.934814 BFGS: 251 15:19:50 -416.809831 41.876905 BFGS: 252 15:19:50 -420.301696 42.867390 BFGS: 253 15:19:51 -423.729631 43.888115 BFGS: 254 15:19:51 -427.250405 44.879223 BFGS: 255 15:19:52 -430.777538 45.886693 BFGS: 256 15:19:53 -434.288026 46.850491 BFGS: 257 15:19:53 -437.812903 47.884712 BFGS: 258 15:19:54 -441.320535 48.935586 BFGS: 259 15:19:55 -444.816341 50.038104 BFGS: 260 15:19:55 -448.276843 51.170639 BFGS: 261 15:19:55 -451.698289 52.376385 BFGS: 262 15:19:56 -455.082706 53.687109 BFGS: 263 15:19:57 -458.389433 55.107688 BFGS: 264 15:19:57 -461.695324 56.831669 BFGS: 265 15:19:58 -464.968207 58.829272 BFGS: 266 15:19:58 -467.813654 60.982405 BFGS: 267 15:19:59 -470.247405 62.855618 BFGS: 268 15:19:59 -472.395380 64.695336 BFGS: 269 15:20:00 -474.548084 66.086916 BFGS: 270 15:20:01 -476.490163 67.548037 BFGS: 271 15:20:02 -478.574922 68.316383 BFGS: 272 15:20:03 -480.422032 69.323945 BFGS: 273 15:20:04 -482.305424 69.802495 BFGS: 274 15:20:04 -484.042581 70.287454 BFGS: 275 15:20:05 -485.707559 70.581347 BFGS: 276 15:20:06 -487.264278 70.823795 BFGS: 277 15:20:06 -488.733094 70.985862 BFGS: 278 15:20:07 -490.117616 71.115601 BFGS: 279 15:20:07 -491.428735 71.228526 BFGS: 280 15:20:07 -492.681695 71.322350 BFGS: 281 15:20:08 -493.885049 71.422264 BFGS: 282 15:20:08 -495.053365 71.505118 BFGS: 283 15:20:09 -496.192124 71.589852 BFGS: 284 15:20:09 -497.314299 71.626943 BFGS: 285 15:20:09 -498.422973 71.651773 BFGS: 286 15:20:10 -499.524951 71.652571 BFGS: 287 15:20:10 -500.619793 71.656805 BFGS: 288 15:20:10 -501.714302 71.611488 BFGS: 289 15:20:11 -502.807021 71.568280 BFGS: 290 15:20:11 -503.901922 71.488454 BFGS: 291 15:20:12 -505.000975 71.381254 BFGS: 292 15:20:13 -506.101744 71.276246 BFGS: 293 15:20:13 -507.210024 71.112696 BFGS: 294 15:20:14 -508.321918 70.958640 BFGS: 295 15:20:14 -509.442240 70.752834 BFGS: 296 15:20:14 -510.566225 70.576491 BFGS: 297 15:20:15 -511.699827 70.347804 BFGS: 298 15:20:15 -512.840502 70.127334 BFGS: 299 15:20:16 -513.989035 69.893134 BFGS: 300 15:20:17 -515.145255 69.663923 BFGS: 301 15:20:17 -516.306879 69.457385 BFGS: 302 15:20:17 -517.475473 69.261194 BFGS: 303 15:20:18 -518.653799 69.040916 BFGS: 304 15:20:18 -519.839609 68.848947 BFGS: 305 15:20:19 -521.032807 68.682283 BFGS: 306 15:20:19 -522.233905 68.523976 BFGS: 307 15:20:19 -523.448464 68.433403 BFGS: 308 15:20:20 -524.686909 68.294067 BFGS: 309 15:20:21 -525.946452 68.199315 BFGS: 310 15:20:21 -527.237091 68.127528 BFGS: 311 15:20:22 -528.562862 68.080602 BFGS: 312 15:20:22 -529.930069 67.994534 BFGS: 313 15:20:22 -531.341368 67.970610 BFGS: 314 15:20:23 -532.811122 67.938335 BFGS: 315 15:20:24 -534.352065 67.877541 BFGS: 316 15:20:24 -535.972833 67.886578 BFGS: 317 15:20:25 -537.695138 67.709565 BFGS: 318 15:20:25 -539.508061 67.720795 BFGS: 319 15:20:26 -541.464877 67.384982 BFGS: 320 15:20:26 -543.496153 67.449930 BFGS: 321 15:20:26 -545.901369 66.547988 BFGS: 322 15:20:27 -548.319699 65.748397 BFGS: 323 15:20:27 -550.741709 65.042332 BFGS: 324 15:20:27 -553.162067 64.345543 BFGS: 325 15:20:28 -555.585865 63.704119 BFGS: 326 15:20:28 -558.032251 63.001943 BFGS: 327 15:20:28 -560.479207 62.273565 BFGS: 328 15:20:29 -562.973491 61.519601 BFGS: 329 15:20:29 -565.512014 60.513834 BFGS: 330 15:20:30 -568.112756 59.546690 BFGS: 331 15:20:30 -570.786013 58.211513 BFGS: 332 15:20:31 -573.552696 56.957412 BFGS: 333 15:20:31 -576.337102 55.781869 BFGS: 334 15:20:32 -579.231772 56.497433 BFGS: 335 15:20:33 -582.034963 57.057949 BFGS: 336 15:20:34 -585.064220 56.843507 BFGS: 337 15:20:34 -587.798186 53.642789 BFGS: 338 15:20:35 -590.450231 53.277017 BFGS: 339 15:20:35 -593.094589 52.604248 BFGS: 340 15:20:36 -595.710212 51.714685 BFGS: 341 15:20:37 -598.238318 50.714822 BFGS: 342 15:20:37 -600.707777 49.571048 BFGS: 343 15:20:38 -603.117264 48.316604 BFGS: 344 15:20:39 -605.441789 47.057252 BFGS: 345 15:20:39 -607.709354 45.734407 BFGS: 346 15:20:39 -609.912210 44.410770 BFGS: 347 15:20:40 -612.064513 43.064997 BFGS: 348 15:20:40 -614.154039 41.773493 BFGS: 349 15:20:41 -616.189737 40.512283 BFGS: 350 15:20:41 -618.167084 39.308587 BFGS: 351 15:20:42 -620.096073 38.156698 BFGS: 352 15:20:43 -621.965554 37.085077 BFGS: 353 15:20:44 -623.777246 36.137074 BFGS: 354 15:20:44 -625.533841 35.243484 BFGS: 355 15:20:45 -627.226652 34.485677 BFGS: 356 15:20:45 -628.863724 33.831964 BFGS: 357 15:20:46 -630.437388 33.266619 BFGS: 358 15:20:47 -631.934617 32.864405 BFGS: 359 15:20:47 -633.357695 32.583448 BFGS: 360 15:20:48 -634.681624 32.445249 BFGS: 361 15:20:49 -635.900887 33.238399 BFGS: 362 15:20:50 -637.022785 35.278149 BFGS: 363 15:20:50 -638.044396 37.209790 BFGS: 364 15:20:51 -638.966960 38.870490 BFGS: 365 15:20:51 -639.793246 40.296511 BFGS: 366 15:20:52 -640.525727 41.560562 BFGS: 367 15:20:53 -641.177832 42.286417 BFGS: 368 15:20:53 -641.747011 43.315257 BFGS: 369 15:20:54 -642.276340 42.032216 BFGS: 370 15:20:55 -642.749033 44.514099 BFGS: 371 15:20:56 -643.283208 48.182885 BFGS: 372 15:20:57 -643.869004 50.407179 BFGS: 373 15:20:57 -644.734248 53.192294 BFGS: 374 15:20:58 -645.678127 54.023140 BFGS: 375 15:20:59 -646.528552 53.676094 BFGS: 376 15:21:00 -647.258375 52.571759 BFGS: 377 15:21:00 -647.896218 51.183187 BFGS: 378 15:21:01 -648.477305 49.626330 BFGS: 379 15:21:02 -649.031538 47.996730 BFGS: 380 15:21:03 -649.567556 46.329995 BFGS: 381 15:21:03 -650.101577 44.663356 BFGS: 382 15:21:04 -650.627589 43.001114 BFGS: 383 15:21:05 -651.162534 41.333093 BFGS: 384 15:21:05 -651.697919 39.679477 BFGS: 385 15:21:06 -652.243124 38.072581 BFGS: 386 15:21:07 -652.793672 36.468994 BFGS: 387 15:21:07 -653.363400 34.890194 BFGS: 388 15:21:08 -653.950987 33.309480 BFGS: 389 15:21:08 -654.556292 31.791617 BFGS: 390 15:21:08 -655.194310 30.266777 BFGS: 391 15:21:09 -655.875387 28.787424 BFGS: 392 15:21:09 -656.610815 27.270478 BFGS: 393 15:21:10 -657.396491 25.856761 BFGS: 394 15:21:10 -658.128947 24.721921 BFGS: 395 15:21:11 -658.828453 23.880794 BFGS: 396 15:21:11 -659.510946 23.245912 BFGS: 397 15:21:12 -660.187869 22.785157 BFGS: 398 15:21:13 -660.861384 22.491566 BFGS: 399 15:21:14 -661.531310 22.324739 BFGS: 400 15:21:14 -662.198218 22.253658 BFGS: 401 15:21:15 -662.861436 22.263495 BFGS: 402 15:21:15 -663.518710 22.282100 BFGS: 403 15:21:16 -664.169974 22.324518 BFGS: 404 15:21:16 -664.816418 22.310122 BFGS: 405 15:21:17 -665.463180 22.244244 BFGS: 406 15:21:18 -666.122283 22.010194 BFGS: 407 15:21:18 -666.815896 21.554607 BFGS: 408 15:21:19 -667.432181 20.844547 BFGS: 409 15:21:19 -667.934679 20.112775 BFGS: 410 15:21:20 -668.392666 19.366504 BFGS: 411 15:21:20 -668.820372 18.715861 BFGS: 412 15:21:21 -669.230399 18.181705 BFGS: 413 15:21:22 -669.616848 17.826737 BFGS: 414 15:21:22 -669.974195 17.676997 BFGS: 415 15:21:23 -670.261231 17.747711 BFGS: 416 15:21:23 -670.485345 18.020023 BFGS: 417 15:21:24 -670.656458 18.477845 BFGS: 418 15:21:25 -670.781018 19.136598 BFGS: 419 15:21:25 -670.864333 20.051543 BFGS: 420 15:21:26 -670.909665 21.087424 BFGS: 421 15:21:26 -670.937659 21.938041 BFGS: 422 15:21:27 -670.965251 23.190161 BFGS: 423 15:21:27 -670.977974 23.848928 BFGS: 424 15:21:28 -670.989366 24.916715 BFGS: 425 15:21:29 -670.994704 25.583293 BFGS: 426 15:21:29 -671.003389 27.118796 BFGS: 427 15:21:30 -671.006885 27.829368 BFGS: 428 15:21:31 -671.009184 28.278488 BFGS: 429 15:21:31 -671.010228 28.416360 BFGS: 430 15:21:32 -671.010974 28.525774 BFGS: 431 15:21:32 -671.011276 28.555846 BFGS: 432 15:21:33 -671.011566 28.588023 BFGS: 433 15:21:33 -671.011661 28.600876 BFGS: 434 15:21:34 -671.011724 28.622762 BFGS: 435 15:21:35 -671.011737 28.630861 BFGS: 436 15:21:36 -671.011757 28.653037 BFGS: 437 15:21:37 -671.011765 28.659661 BFGS: 438 15:21:37 -671.011808 28.681824 BFGS: 439 15:21:38 -671.011889 28.708117 BFGS: 440 15:21:39 -671.012123 28.754349 BFGS: 441 15:21:39 -671.012714 28.825806 BFGS: 442 15:21:40 -671.014282 28.942077 BFGS: 443 15:21:41 -671.018372 29.127683 BFGS: 444 15:21:41 -671.029116 29.424657 BFGS: 445 15:21:42 -671.057276 29.893814 BFGS: 446 15:21:43 -671.131102 30.617005 BFGS: 447 15:21:44 -671.312930 31.550859 BFGS: 448 15:21:44 -671.591581 32.251879 BFGS: 449 15:21:45 -671.998266 32.649021 BFGS: 450 15:21:45 -672.551149 32.616137 BFGS: 451 15:21:46 -673.263119 32.185394 BFGS: 452 15:21:46 -674.126688 31.315074 BFGS: 453 15:21:47 -675.205698 29.744152 BFGS: 454 15:21:48 -676.502532 27.265600 BFGS: 455 15:21:48 -678.182843 22.906445 BFGS: 456 15:21:49 -680.287931 14.495694 BFGS: 457 15:21:49 -681.833679 8.260829 BFGS: 458 15:21:50 -682.201352 5.031965 BFGS: 459 15:21:50 -682.484521 4.124757 BFGS: 460 15:21:50 -682.629820 3.394319 BFGS: 461 15:21:51 -682.648145 2.373127 BFGS: 462 15:21:51 -682.650248 2.395548 BFGS: 463 15:21:52 -682.650911 2.349233 BFGS: 464 15:21:53 -682.651217 2.307212 BFGS: 465 15:21:53 -682.651317 2.291268 BFGS: 466 15:21:54 -682.651466 2.267966 BFGS: 467 15:21:55 -682.651596 2.256346 BFGS: 468 15:21:55 -682.652192 2.227619 BFGS: 469 15:21:56 -682.653502 2.282675 BFGS: 470 15:21:56 -682.657088 2.666525 BFGS: 471 15:21:57 -682.665832 3.198616 BFGS: 472 15:21:58 -682.686519 3.851099 BFGS: 473 15:21:59 -682.727507 4.210748 BFGS: 474 15:21:59 -682.784461 3.449744 BFGS: 475 15:22:00 -682.825683 1.693118 BFGS: 476 15:22:00 -682.837163 0.352360 BFGS: 477 15:22:01 -682.838085 0.028601 BFGS: 478 15:22:02 -682.838106 0.008632 BFGS: 479 15:22:02 -682.838106 0.003217 BFGS: 480 15:22:03 -682.838106 0.000692 BFGS: 481 15:22:03 -682.838106 0.000069 BFGS: 482 15:22:03 -682.838106 0.000010 BFGS: 483 15:22:04 -682.838106 0.000003 BFGS: 484 15:22:05 -682.838106 0.000000 BFGS: 485 15:22:05 -682.838106 0.000000 BFGS: 486 15:22:06 -682.838106 0.000000 Minimization converged after 486 steps. Maximum force component: 1.1380887229590208e-08 eV/Angstrom Maximum stress component: 2.012838621410606e-09 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 = [[8.7500000e-01 0.0000000e+00 7.5000000e-01] [1.2500000e-01 1.0000000e+00 2.5000000e-01] [3.7500000e-01 5.0000000e-01 7.5000000e-01] [6.2500000e-01 5.0000000e-01 2.5000000e-01] [6.2500000e-01 4.1488731e-18 2.5000000e-01] [3.7500000e-01 1.0000000e+00 7.5000000e-01] [1.2500000e-01 5.0000000e-01 2.5000000e-01] [8.7500000e-01 5.0000000e-01 7.5000000e-01] [8.7500000e-01 7.5000000e-01 2.5000000e-01] [1.2500000e-01 7.5000000e-01 7.5000000e-01] [3.7500000e-01 2.5000000e-01 2.5000000e-01] [6.2500000e-01 2.5000000e-01 7.5000000e-01] [1.2500000e-01 2.5000000e-01 7.5000000e-01] [8.7500000e-01 2.5000000e-01 2.5000000e-01] [6.2500000e-01 7.5000000e-01 7.5000000e-01] [3.7500000e-01 7.5000000e-01 2.5000000e-01]] cellpar = Cell([[2.808159900699371, -4.495550618965785e-15, -3.4477875016496577], [-5.119386981982399e-16, 2.56729434000733, -2.4318615662041084e-15], [-0.7148306355760413, 1.6505465296687567e-15, 4.196935523701802]]) forces = [[ 1.09801641e-09 -1.13668816e-24 2.72482718e-09] [-1.09801641e-09 1.13668816e-24 -2.72482718e-09] [ 1.09801641e-09 -1.13668816e-24 2.72482718e-09] [-1.09801641e-09 1.13668816e-24 -2.72482718e-09] [-3.96179905e-09 4.52681137e-24 -7.04127689e-09] [ 3.96179905e-09 -4.52682757e-24 7.04127689e-09] [-3.96179905e-09 4.52681137e-24 -7.04127689e-09] [ 3.96179905e-09 -4.52683061e-24 7.04127689e-09] [-1.13808872e-08 1.11606137e-08 -4.52534281e-09] [ 1.13808872e-08 1.11606137e-08 4.52534281e-09] [-1.13808872e-08 1.11606137e-08 -4.52534281e-09] [ 1.13808872e-08 1.11606137e-08 4.52534281e-09] [ 1.13808872e-08 -1.11606137e-08 4.52534281e-09] [-1.13808872e-08 -1.11606137e-08 -4.52534281e-09] [ 1.13808872e-08 -1.11606137e-08 4.52534281e-09] [-1.13808872e-08 -1.11606137e-08 -4.52534281e-09]] stress = [-1.75477174e-09 -2.01283862e-09 -6.58120520e-10 2.78938134e-24 1.71912789e-09 2.32869181e-24] energy per atom = -42.67738164755728 =============================================== 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_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.