element(s): ['Ce', 'O'] AFLOW prototype label: A2B3_mC10_5_c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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: ['10.9309', '0.57759196', '0.29974659', '89.7304', '0.4944761', '0.33338899', '0.00017590163', '0.51312145', '0.74682047', '0.25258605', '0.99549564'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O', 'O'] representative atom coordinates = [[6.6661101e-01 1.7590163e-04 4.8687855e-01] [0.0000000e+00 4.9447610e-01 0.0000000e+00] [2.5317953e-01 2.5258605e-01 4.5043600e-03]] spacegroup = 5 cell = [[10.9309, 0, 0], [0, 6.3136, 0], [0.015417211317184, 0, 3.2764637278009]] ========================================= Step Time Energy fmax BFGS: 0 15:54:00 -13.666082 182.552307 BFGS: 1 15:54:01 -24.288653 169.474669 BFGS: 2 15:54:01 -32.866136 157.693835 BFGS: 3 15:54:02 -43.570042 145.262932 BFGS: 4 15:54:02 -53.067281 133.842391 BFGS: 5 15:54:02 -61.314986 123.402844 BFGS: 6 15:54:03 -68.669392 113.817999 BFGS: 7 15:54:03 -75.679822 104.750662 BFGS: 8 15:54:04 -82.189542 96.290953 BFGS: 9 15:54:04 -87.873295 88.533513 BFGS: 10 15:54:05 -93.241573 81.247701 BFGS: 11 15:54:05 -98.081865 74.468361 BFGS: 12 15:54:05 -102.528666 68.103927 BFGS: 13 15:54:06 -106.595517 62.135968 BFGS: 14 15:54:06 -110.324340 56.530099 BFGS: 15 15:54:06 -113.748161 51.228291 BFGS: 16 15:54:07 -116.892786 46.206791 BFGS: 17 15:54:07 -119.773210 41.421323 BFGS: 18 15:54:08 -122.393739 36.859372 BFGS: 19 15:54:08 -124.748348 32.525263 BFGS: 20 15:54:08 -126.823904 28.431859 BFGS: 21 15:54:09 -128.607497 24.601539 BFGS: 22 15:54:09 -130.096446 21.059744 BFGS: 23 15:54:10 -131.301081 17.809752 BFGS: 24 15:54:10 -132.245903 14.860146 BFGS: 25 15:54:10 -132.965935 12.203905 BFGS: 26 15:54:11 -133.501854 9.827721 BFGS: 27 15:54:11 -133.897058 7.713263 BFGS: 28 15:54:12 -134.193644 5.840343 BFGS: 29 15:54:12 -134.429521 4.188266 BFGS: 30 15:54:12 -134.635852 2.764248 BFGS: 31 15:54:13 -134.833951 1.503247 BFGS: 32 15:54:13 -135.035381 1.482906 BFGS: 33 15:54:14 -135.247257 1.475499 BFGS: 34 15:54:14 -135.473150 1.417247 BFGS: 35 15:54:14 -135.669568 1.958746 BFGS: 36 15:54:15 -135.835872 2.243026 BFGS: 37 15:54:15 -135.983449 2.338837 BFGS: 38 15:54:16 -136.117580 2.291896 BFGS: 39 15:54:16 -136.240913 2.137641 BFGS: 40 15:54:16 -136.355388 1.908049 BFGS: 41 15:54:17 -136.463514 1.872887 BFGS: 42 15:54:17 -136.568741 2.020825 BFGS: 43 15:54:18 -136.672684 2.156423 BFGS: 44 15:54:18 -136.779279 2.282029 BFGS: 45 15:54:18 -136.887989 2.401660 BFGS: 46 15:54:19 -136.997315 2.496925 BFGS: 47 15:54:19 -137.110204 2.588932 BFGS: 48 15:54:20 -137.226408 2.750105 BFGS: 49 15:54:20 -137.347015 2.952387 BFGS: 50 15:54:20 -137.470354 3.150315 BFGS: 51 15:54:21 -137.599581 3.330404 BFGS: 52 15:54:21 -137.732176 3.505501 BFGS: 53 15:54:21 -137.868935 3.675524 BFGS: 54 15:54:22 -138.009835 3.844269 BFGS: 55 15:54:22 -138.153919 4.015839 BFGS: 56 15:54:23 -138.301905 4.188331 BFGS: 57 15:54:23 -138.453056 4.365449 BFGS: 58 15:54:24 -138.607479 4.548003 BFGS: 59 15:54:24 -138.764716 4.737147 BFGS: 60 15:54:25 -138.924004 4.934841 BFGS: 61 15:54:25 -139.084749 5.142384 BFGS: 62 15:54:26 -139.247772 5.354185 BFGS: 63 15:54:26 -139.412252 5.574961 BFGS: 64 15:54:27 -139.577952 5.803605 BFGS: 65 15:54:27 -139.746275 6.041249 BFGS: 66 15:54:28 -139.918798 6.279254 BFGS: 67 15:54:28 -140.090921 6.528703 BFGS: 68 15:54:28 -140.264254 6.784299 BFGS: 69 15:54:29 -140.438250 7.046887 BFGS: 70 15:54:29 -140.616185 7.313981 BFGS: 71 15:54:30 -140.795945 7.588198 BFGS: 72 15:54:30 -140.975780 7.869722 BFGS: 73 15:54:30 -141.155651 8.159615 BFGS: 74 15:54:31 -141.335854 8.457064 BFGS: 75 15:54:31 -141.516458 8.761240 BFGS: 76 15:54:31 -141.697877 9.071420 BFGS: 77 15:54:32 -141.880451 9.386707 BFGS: 78 15:54:32 -142.064143 9.706535 BFGS: 79 15:54:33 -142.249281 10.030015 BFGS: 80 15:54:33 -142.436351 10.355120 BFGS: 81 15:54:34 -142.626017 10.681924 BFGS: 82 15:54:34 -142.819512 11.028363 BFGS: 83 15:54:35 -143.017914 11.599802 BFGS: 84 15:54:35 -143.221897 12.184120 BFGS: 85 15:54:36 -143.432018 12.779714 BFGS: 86 15:54:36 -143.649919 13.384062 BFGS: 87 15:54:37 -143.877131 13.995931 BFGS: 88 15:54:37 -144.116089 14.608336 BFGS: 89 15:54:37 -144.370561 15.203226 BFGS: 90 15:54:38 -144.643638 15.809617 BFGS: 91 15:54:38 -144.939977 16.402835 BFGS: 92 15:54:39 -145.266231 16.974960 BFGS: 93 15:54:39 -145.627751 17.511885 BFGS: 94 15:54:40 -146.034107 18.007413 BFGS: 95 15:54:40 -146.490641 18.467698 BFGS: 96 15:54:41 -147.005525 18.884263 BFGS: 97 15:54:41 -147.584863 19.241270 BFGS: 98 15:54:42 -148.231461 19.553470 BFGS: 99 15:54:42 -148.948582 19.799563 BFGS: 100 15:54:42 -149.737707 20.010874 BFGS: 101 15:54:43 -150.597134 20.164077 BFGS: 102 15:54:43 -151.523877 20.266259 BFGS: 103 15:54:44 -152.512928 20.319538 BFGS: 104 15:54:45 -153.562687 20.313547 BFGS: 105 15:54:45 -154.668934 20.249403 BFGS: 106 15:54:46 -155.829114 20.109334 BFGS: 107 15:54:46 -157.042199 19.874680 BFGS: 108 15:54:47 -158.313927 19.512106 BFGS: 109 15:54:47 -159.733797 18.751686 BFGS: 110 15:54:47 -160.870071 18.731797 BFGS: 111 15:54:48 -162.289661 17.776326 BFGS: 112 15:54:49 -163.603558 16.666770 BFGS: 113 15:54:49 -164.820515 15.531533 BFGS: 114 15:54:49 -165.978926 14.364051 BFGS: 115 15:54:50 -167.091932 13.169534 BFGS: 116 15:54:50 -168.172045 11.965258 BFGS: 117 15:54:51 -169.225110 10.755224 BFGS: 118 15:54:51 -170.262810 9.546682 BFGS: 119 15:54:52 -171.297638 8.350179 BFGS: 120 15:54:52 -172.355823 7.154471 BFGS: 121 15:54:53 -173.445788 5.961756 BFGS: 122 15:54:53 -174.592696 4.761692 BFGS: 123 15:54:54 -175.822206 5.306653 BFGS: 124 15:54:54 -177.168020 6.441978 BFGS: 125 15:54:55 -178.670174 7.833176 BFGS: 126 15:54:55 -180.367420 9.458702 BFGS: 127 15:54:56 -182.306843 11.212829 BFGS: 128 15:54:56 -184.485221 12.888593 BFGS: 129 15:54:57 -186.844218 13.960888 BFGS: 130 15:54:57 -189.104589 13.379876 BFGS: 131 15:54:58 -190.779213 9.334577 BFGS: 132 15:54:58 -191.161797 7.580391 BFGS: 133 15:54:59 -191.382228 7.226450 BFGS: 134 15:54:59 -191.548446 6.983631 BFGS: 135 15:55:00 -191.721705 6.675638 BFGS: 136 15:55:00 -191.893593 6.335167 BFGS: 137 15:55:01 -192.064392 5.992132 BFGS: 138 15:55:02 -192.236169 5.654360 BFGS: 139 15:55:02 -192.410599 5.332491 BFGS: 140 15:55:03 -192.588498 5.261942 BFGS: 141 15:55:03 -192.770299 5.333204 BFGS: 142 15:55:03 -192.956427 5.409226 BFGS: 143 15:55:04 -193.147199 5.488172 BFGS: 144 15:55:04 -193.342045 5.577512 BFGS: 145 15:55:05 -193.541101 5.670706 BFGS: 146 15:55:05 -193.743423 5.770615 BFGS: 147 15:55:06 -193.949026 6.008146 BFGS: 148 15:55:06 -194.157905 6.415007 BFGS: 149 15:55:07 -194.369827 6.810109 BFGS: 150 15:55:07 -194.584688 7.203148 BFGS: 151 15:55:08 -194.801837 7.585916 BFGS: 152 15:55:08 -195.020943 7.958452 BFGS: 153 15:55:09 -195.241755 8.324270 BFGS: 154 15:55:10 -195.470062 8.675260 BFGS: 155 15:55:10 -195.715452 9.027972 BFGS: 156 15:55:11 -195.995640 9.385154 BFGS: 157 15:55:11 -196.351312 9.767416 BFGS: 158 15:55:12 -196.883837 10.218079 BFGS: 159 15:55:12 -197.847528 10.789731 BFGS: 160 15:55:13 -199.336657 11.537094 BFGS: 161 15:55:13 -201.384658 13.075489 BFGS: 162 15:55:14 -203.705262 11.311133 BFGS: 163 15:55:14 -204.809491 8.286954 BFGS: 164 15:55:15 -205.302658 9.043830 BFGS: 165 15:55:15 -205.480822 7.758676 BFGS: 166 15:55:16 -205.637780 7.462349 BFGS: 167 15:55:16 -205.818333 7.805864 BFGS: 168 15:55:17 -206.025892 7.709734 BFGS: 169 15:55:17 -206.258962 7.290959 BFGS: 170 15:55:18 -206.516541 6.637231 BFGS: 171 15:55:18 -206.797555 5.834335 BFGS: 172 15:55:19 -207.102261 5.789180 BFGS: 173 15:55:19 -207.428660 5.772447 BFGS: 174 15:55:20 -207.770047 5.758292 BFGS: 175 15:55:20 -208.118234 5.737372 BFGS: 176 15:55:21 -208.466896 5.841074 BFGS: 177 15:55:22 -208.811832 5.895991 BFGS: 178 15:55:22 -209.149770 5.893751 BFGS: 179 15:55:23 -209.477752 5.834451 BFGS: 180 15:55:23 -209.793790 5.698232 BFGS: 181 15:55:24 -210.095169 5.525583 BFGS: 182 15:55:24 -210.379355 5.277575 BFGS: 183 15:55:25 -210.643856 4.967021 BFGS: 184 15:55:25 -210.886065 4.596098 BFGS: 185 15:55:26 -211.103491 4.471273 BFGS: 186 15:55:26 -211.292991 4.457111 BFGS: 187 15:55:27 -211.450625 4.418474 BFGS: 188 15:55:28 -211.573179 4.341748 BFGS: 189 15:55:28 -211.654946 4.218893 BFGS: 190 15:55:28 -211.690480 4.039928 BFGS: 191 15:55:29 -211.699538 3.959143 BFGS: 192 15:55:29 -211.720964 3.701345 BFGS: 193 15:55:30 -211.730235 3.569987 BFGS: 194 15:55:31 -211.745880 3.369700 BFGS: 195 15:55:31 -211.764537 3.199737 BFGS: 196 15:55:32 -211.785974 3.041962 BFGS: 197 15:55:32 -211.809343 2.900858 BFGS: 198 15:55:32 -211.833853 2.773654 BFGS: 199 15:55:33 -211.858895 2.658546 BFGS: 200 15:55:33 -211.883981 2.554211 BFGS: 201 15:55:34 -211.908716 2.459628 BFGS: 202 15:55:35 -211.932793 2.373976 BFGS: 203 15:55:35 -211.955987 2.296575 BFGS: 204 15:55:36 -211.978147 2.226849 BFGS: 205 15:55:36 -211.999184 2.164307 BFGS: 206 15:55:37 -212.019055 2.108526 BFGS: 207 15:55:38 -212.037756 2.063746 BFGS: 208 15:55:38 -212.055308 2.019648 BFGS: 209 15:55:39 -212.071719 1.981940 BFGS: 210 15:55:39 -212.087066 1.949668 BFGS: 211 15:55:40 -212.101381 1.922786 BFGS: 212 15:55:40 -212.114717 1.900977 BFGS: 213 15:55:41 -212.127118 1.884060 BFGS: 214 15:55:41 -212.138633 1.871824 BFGS: 215 15:55:42 -212.149307 1.864082 BFGS: 216 15:55:42 -212.159183 1.860648 BFGS: 217 15:55:43 -212.168304 1.861339 BFGS: 218 15:55:43 -212.176710 1.865972 BFGS: 219 15:55:44 -212.184443 1.874363 BFGS: 220 15:55:44 -212.191545 1.886323 BFGS: 221 15:55:45 -212.198059 1.901659 BFGS: 222 15:55:46 -212.204035 1.916734 BFGS: 223 15:55:46 -212.209479 1.938426 BFGS: 224 15:55:47 -212.214512 1.962515 BFGS: 225 15:55:47 -212.219180 1.984710 BFGS: 226 15:55:48 -212.223505 2.014054 BFGS: 227 15:55:48 -212.227567 2.044314 BFGS: 228 15:55:49 -212.231477 2.075868 BFGS: 229 15:55:49 -212.235335 2.108211 BFGS: 230 15:55:50 -212.239244 2.141350 BFGS: 231 15:55:51 -212.243297 2.178483 BFGS: 232 15:55:51 -212.247606 2.205841 BFGS: 233 15:55:52 -212.252152 2.242867 BFGS: 234 15:55:52 -212.257010 2.280089 BFGS: 235 15:55:53 -212.262198 2.318601 BFGS: 236 15:55:53 -212.267722 2.358605 BFGS: 237 15:55:54 -212.273573 2.400374 BFGS: 238 15:55:54 -212.279734 2.444083 BFGS: 239 15:55:55 -212.286174 2.489890 BFGS: 240 15:55:55 -212.292863 2.537894 BFGS: 241 15:55:56 -212.299766 2.588144 BFGS: 242 15:55:56 -212.306856 2.640619 BFGS: 243 15:55:57 -212.314109 2.695248 BFGS: 244 15:55:57 -212.321505 2.751921 BFGS: 245 15:55:58 -212.329026 2.810510 BFGS: 246 15:55:59 -212.336657 2.870360 BFGS: 247 15:55:59 -212.344376 2.932409 BFGS: 248 15:56:00 -212.352188 2.995988 BFGS: 249 15:56:00 -212.360071 3.060729 BFGS: 250 15:56:01 -212.368015 3.126590 BFGS: 251 15:56:01 -212.376025 3.192998 BFGS: 252 15:56:02 -212.384068 3.260813 BFGS: 253 15:56:02 -212.392176 3.328711 BFGS: 254 15:56:03 -212.400334 3.396770 BFGS: 255 15:56:03 -212.408565 3.464407 BFGS: 256 15:56:04 -212.416834 3.532476 BFGS: 257 15:56:05 -212.425234 3.595779 BFGS: 258 15:56:05 -212.433739 3.648198 BFGS: 259 15:56:06 -212.442338 3.715059 BFGS: 260 15:56:06 -212.451140 3.778854 BFGS: 261 15:56:07 -212.460165 3.840508 BFGS: 262 15:56:07 -212.469609 3.893339 BFGS: 263 15:56:08 -212.479192 3.950262 BFGS: 264 15:56:08 -212.489390 3.995895 BFGS: 265 15:56:09 -212.500182 4.050218 BFGS: 266 15:56:09 -212.511627 4.093052 BFGS: 267 15:56:10 -212.524044 4.126975 BFGS: 268 15:56:10 -212.537503 4.154846 BFGS: 269 15:56:11 -212.552391 4.171794 BFGS: 270 15:56:12 -212.568986 4.177121 BFGS: 271 15:56:12 -212.587685 4.167533 BFGS: 272 15:56:13 -212.608949 4.139788 BFGS: 273 15:56:13 -212.633523 4.088205 BFGS: 274 15:56:14 -212.661453 4.022549 BFGS: 275 15:56:14 -212.694990 3.896627 BFGS: 276 15:56:14 -212.735207 3.719795 BFGS: 277 15:56:15 -212.785333 3.664128 BFGS: 278 15:56:15 -212.850724 3.497929 BFGS: 279 15:56:16 -212.888444 2.977046 BFGS: 280 15:56:16 -212.912341 2.313770 BFGS: 281 15:56:17 -212.926679 1.856886 BFGS: 282 15:56:18 -212.933197 1.601333 BFGS: 283 15:56:18 -212.942941 1.468252 BFGS: 284 15:56:19 -212.956597 1.465048 BFGS: 285 15:56:19 -212.971592 1.557740 BFGS: 286 15:56:20 -212.984816 1.712084 BFGS: 287 15:56:20 -212.997390 1.879234 BFGS: 288 15:56:21 -213.007126 2.090476 BFGS: 289 15:56:21 -213.014889 2.253545 BFGS: 290 15:56:22 -213.020354 2.459980 BFGS: 291 15:56:22 -213.024989 2.572962 BFGS: 292 15:56:23 -213.030197 2.664742 BFGS: 293 15:56:23 -213.035747 2.680128 BFGS: 294 15:56:24 -213.040955 2.674277 BFGS: 295 15:56:25 -213.045795 2.658595 BFGS: 296 15:56:25 -213.050275 2.639058 BFGS: 297 15:56:25 -213.054411 2.621826 BFGS: 298 15:56:26 -213.058119 2.594928 BFGS: 299 15:56:26 -213.061262 2.568469 BFGS: 300 15:56:27 -213.063844 2.539924 BFGS: 301 15:56:27 -213.065835 2.509917 BFGS: 302 15:56:28 -213.067222 2.477578 BFGS: 303 15:56:28 -213.068019 2.442324 BFGS: 304 15:56:29 -213.068296 2.418016 BFGS: 305 15:56:29 -213.068450 2.400980 BFGS: 306 15:56:30 -213.068565 2.384660 BFGS: 307 15:56:30 -213.068630 2.376773 BFGS: 308 15:56:31 -213.068669 2.372902 BFGS: 309 15:56:31 -213.068687 2.373314 BFGS: 310 15:56:32 -213.068695 2.374178 BFGS: 311 15:56:32 -213.068698 2.375326 BFGS: 312 15:56:33 -213.068701 2.376731 BFGS: 313 15:56:34 -213.068701 2.377425 BFGS: 314 15:56:34 -213.068705 2.379014 BFGS: 315 15:56:35 -213.068709 2.380819 BFGS: 316 15:56:35 -213.068721 2.383130 BFGS: 317 15:56:36 -213.068748 2.386887 BFGS: 318 15:56:36 -213.068817 2.391991 BFGS: 319 15:56:37 -213.068988 2.400400 BFGS: 320 15:56:37 -213.069431 2.412258 BFGS: 321 15:56:38 -213.070576 2.430069 BFGS: 322 15:56:38 -213.073538 2.452315 BFGS: 323 15:56:39 -213.081154 2.473813 BFGS: 324 15:56:39 -213.100294 2.461799 BFGS: 325 15:56:40 -213.144674 2.355547 BFGS: 326 15:56:40 -213.220181 2.192214 BFGS: 327 15:56:41 -213.331189 1.989106 BFGS: 328 15:56:41 -213.434811 1.257893 BFGS: 329 15:56:42 -213.489377 0.748970 BFGS: 330 15:56:43 -213.500969 0.388710 BFGS: 331 15:56:43 -213.502534 0.249708 BFGS: 332 15:56:44 -213.502858 0.051571 BFGS: 333 15:56:44 -213.502913 0.037521 BFGS: 334 15:56:45 -213.502930 0.006634 BFGS: 335 15:56:45 -213.502930 0.000970 BFGS: 336 15:56:46 -213.502930 0.000179 BFGS: 337 15:56:46 -213.502930 0.000056 BFGS: 338 15:56:47 -213.502930 0.000010 BFGS: 339 15:56:47 -213.502930 0.000003 BFGS: 340 15:56:48 -213.502930 0.000000 BFGS: 341 15:56:48 -213.502930 0.000000 BFGS: 342 15:56:49 -213.502930 0.000000 BFGS: 343 15:56:49 -213.502930 0.000000 Minimization converged after 343 steps. Maximum force component: 5.537059035668617e-09 eV/Angstrom Maximum stress component: 8.483089881553083e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.37896662e-01 1.51991996e-01 6.37896662e-01] [3.62103338e-01 1.51991996e-01 3.62103338e-01] [1.37896662e-01 6.51991996e-01 6.37896662e-01] [8.62103338e-01 6.51991996e-01 3.62103338e-01] [1.62794582e-16 4.36940257e-01 1.00000000e+00] [5.00000000e-01 9.36940257e-01 1.00000000e+00] [5.07022950e-02 1.29537865e-01 5.07022950e-02] [9.49297705e-01 1.29537865e-01 9.49297705e-01] [5.50702295e-01 6.29537865e-01 5.07022950e-02] [4.49297705e-01 6.29537865e-01 9.49297705e-01]] cellpar = Cell([[12.831327716540793, -1.977657471536501e-16, -4.482964380042891], [-1.2630286422709798e-18, 3.693497253063589, -8.958849331716752e-17], [0.2223430245688607, -2.6576948486620146e-17, 3.6981392443898438]]) forces = [[ 5.53705904e-09 4.61206178e-10 4.58705080e-10] [-5.53705904e-09 4.61206178e-10 -4.58705080e-10] [ 5.53705904e-09 4.61206178e-10 4.58705080e-10] [-5.53705904e-09 4.61206178e-10 -4.58705080e-10] [ 7.20385392e-28 -2.10663589e-09 5.10980034e-26] [ 7.20385392e-28 -2.10663589e-09 5.10980034e-26] [ 2.16163691e-09 5.92112187e-10 2.84687711e-10] [-2.16163691e-09 5.92112187e-10 -2.84687711e-10] [ 2.16163691e-09 5.92112187e-10 2.84687711e-10] [-2.16163691e-09 5.92112187e-10 -2.84687711e-10]] stress = [-8.48308988e-11 -6.41333722e-11 1.50524369e-11 1.76698762e-26 4.37191466e-11 9.89008556e-27] energy per atom = -21.350293038255195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3_mC10_5_c_ac, while relaxed is A2B3_oI10_44_c_ac. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.