element(s): ['O', 'V'] AFLOW prototype label: A2B_tP48_130_2g_g Parameter names: ['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: ['7.7956', '1.2927805', '0.68149334', '0.51698764', '0.28889423', '0.52426085', '0.15562754', '0.44685197', '0.60860496', '0.47418176', '0.11864874'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'V'] representative atom coordinates = [[0.43149334 0.76698764 0.28889423] [0.27426085 0.40562754 0.44685197] [0.35860496 0.72418176 0.11864874]] spacegroup = 130 cell = [[7.7956, 0, 0], [0, 7.7956, 0], [0, 0, 10.078]] ========================================= Step Time Energy fmax BFGS: 0 17:25:43 134.624066 187.577212 BFGS: 1 17:25:44 -87.838104 103.760235 BFGS: 2 17:25:44 -172.527654 104.786441 BFGS: 3 17:25:44 -231.580336 92.935064 BFGS: 4 17:25:45 -276.592188 83.619932 BFGS: 5 17:25:45 -324.871094 68.852993 BFGS: 6 17:25:46 -380.239047 55.554768 BFGS: 7 17:25:46 -418.588313 49.710481 BFGS: 8 17:25:47 -451.078432 44.935859 BFGS: 9 17:25:47 -480.265124 39.973072 BFGS: 10 17:25:48 -506.172048 34.210029 BFGS: 11 17:25:49 -527.829916 27.689516 BFGS: 12 17:25:50 -544.205820 21.021136 BFGS: 13 17:25:50 -554.528356 15.894393 BFGS: 14 17:25:51 -560.109742 13.274621 BFGS: 15 17:25:51 -564.397112 11.678257 BFGS: 16 17:25:52 -568.214374 10.593180 BFGS: 17 17:25:52 -571.823187 9.799993 BFGS: 18 17:25:53 -575.323690 9.189342 BFGS: 19 17:25:54 -578.752264 8.711586 BFGS: 20 17:25:55 -582.133355 8.332043 BFGS: 21 17:25:56 -585.475310 8.035055 BFGS: 22 17:25:56 -588.783612 7.812742 BFGS: 23 17:25:58 -592.063694 7.661995 BFGS: 24 17:25:58 -595.300662 7.852415 BFGS: 25 17:25:58 -598.488577 8.256701 BFGS: 26 17:25:58 -601.654317 8.644656 BFGS: 27 17:25:58 -604.792066 9.009732 BFGS: 28 17:25:58 -607.943251 9.363946 BFGS: 29 17:25:58 -611.244162 9.721142 BFGS: 30 17:25:59 -614.861646 10.085309 BFGS: 31 17:25:59 -618.831461 10.441171 BFGS: 32 17:26:00 -623.153039 10.785756 BFGS: 33 17:26:00 -627.872174 11.124529 BFGS: 34 17:26:01 -633.070303 11.456487 BFGS: 35 17:26:01 -638.842545 11.789481 BFGS: 36 17:26:02 -645.342250 12.187819 BFGS: 37 17:26:03 -652.747625 12.680869 BFGS: 38 17:26:03 -661.306767 13.193973 BFGS: 39 17:26:04 -671.305418 13.707659 BFGS: 40 17:26:04 -683.087193 14.167925 BFGS: 41 17:26:05 -696.638592 14.367492 BFGS: 42 17:26:05 -704.873410 14.140377 BFGS: 43 17:26:05 -708.173754 14.008399 BFGS: 44 17:26:05 -710.549805 13.939356 BFGS: 45 17:26:05 -712.670778 13.880824 BFGS: 46 17:26:05 -714.667563 13.829222 BFGS: 47 17:26:05 -716.591965 13.783873 BFGS: 48 17:26:06 -718.472632 13.744656 BFGS: 49 17:26:06 -720.327179 13.708582 BFGS: 50 17:26:07 -722.168303 13.674716 BFGS: 51 17:26:07 -724.003895 13.645908 BFGS: 52 17:26:07 -725.838294 13.629631 BFGS: 53 17:26:08 -727.700761 13.629935 BFGS: 54 17:26:09 -729.626795 13.641195 BFGS: 55 17:26:09 -731.637896 13.661246 BFGS: 56 17:26:10 -733.757005 13.696067 BFGS: 57 17:26:11 -736.007548 13.739085 BFGS: 58 17:26:12 -738.412203 13.795652 BFGS: 59 17:26:13 -740.998967 13.859814 BFGS: 60 17:26:13 -743.799275 13.935610 BFGS: 61 17:26:14 -746.848112 14.028758 BFGS: 62 17:26:15 -750.177965 14.124148 BFGS: 63 17:26:16 -753.819993 14.223170 BFGS: 64 17:26:17 -757.810711 14.329187 BFGS: 65 17:26:18 -762.170975 14.435898 BFGS: 66 17:26:19 -766.909932 14.539618 BFGS: 67 17:26:20 -772.034439 14.633677 BFGS: 68 17:26:20 -777.540415 14.728022 BFGS: 69 17:26:21 -783.464992 14.809160 BFGS: 70 17:26:22 -789.750654 14.873171 BFGS: 71 17:26:23 -796.368048 14.913403 BFGS: 72 17:26:23 -803.240977 14.923393 BFGS: 73 17:26:23 -810.224302 14.891977 BFGS: 74 17:26:24 -817.002450 15.044431 BFGS: 75 17:26:25 -822.738502 15.717583 BFGS: 76 17:26:26 -827.035284 16.240774 BFGS: 77 17:26:27 -833.235952 16.666630 BFGS: 78 17:26:28 -838.729011 16.802330 BFGS: 79 17:26:28 -843.432316 16.772787 BFGS: 80 17:26:29 -847.896208 16.656652 BFGS: 81 17:26:29 -852.036699 16.512315 BFGS: 82 17:26:30 -855.966809 16.351331 BFGS: 83 17:26:30 -859.754965 16.161785 BFGS: 84 17:26:31 -863.473105 15.938724 BFGS: 85 17:26:31 -867.169298 15.668766 BFGS: 86 17:26:32 -870.895277 15.324041 BFGS: 87 17:26:33 -874.700257 14.874258 BFGS: 88 17:26:33 -878.646888 14.254135 BFGS: 89 17:26:34 -882.808111 13.369164 BFGS: 90 17:26:34 -887.278660 12.028717 BFGS: 91 17:26:34 -892.131193 9.892095 BFGS: 92 17:26:34 -897.071197 8.615757 BFGS: 93 17:26:35 -900.943177 7.602586 BFGS: 94 17:26:35 -903.611393 6.959697 BFGS: 95 17:26:35 -905.639714 6.570053 BFGS: 96 17:26:35 -907.361818 6.785952 BFGS: 97 17:26:35 -908.823215 6.023762 BFGS: 98 17:26:36 -910.040621 4.857730 BFGS: 99 17:26:36 -911.016787 4.501306 BFGS: 100 17:26:36 -911.617278 4.453004 BFGS: 101 17:26:37 -912.329595 4.934633 BFGS: 102 17:26:37 -912.985387 5.315337 BFGS: 103 17:26:38 -913.458653 5.548555 BFGS: 104 17:26:39 -913.873431 5.632008 BFGS: 105 17:26:39 -914.253615 5.624239 BFGS: 106 17:26:40 -914.609122 5.546684 BFGS: 107 17:26:40 -914.942701 5.418083 BFGS: 108 17:26:41 -915.256242 5.248645 BFGS: 109 17:26:41 -915.550805 5.047228 BFGS: 110 17:26:42 -915.827481 4.819862 BFGS: 111 17:26:42 -916.087526 4.574545 BFGS: 112 17:26:43 -916.331791 4.309928 BFGS: 113 17:26:43 -916.561910 4.377614 BFGS: 114 17:26:44 -916.779703 4.534859 BFGS: 115 17:26:45 -916.987514 4.697640 BFGS: 116 17:26:45 -917.188413 4.865601 BFGS: 117 17:26:46 -917.385447 5.036831 BFGS: 118 17:26:46 -917.583606 5.212437 BFGS: 119 17:26:47 -917.783860 5.392625 BFGS: 120 17:26:48 -917.991026 5.569589 BFGS: 121 17:26:48 -918.207100 5.747471 BFGS: 122 17:26:49 -918.434291 5.925952 BFGS: 123 17:26:50 -918.673868 6.102012 BFGS: 124 17:26:50 -918.926784 6.274690 BFGS: 125 17:26:51 -919.193102 6.448433 BFGS: 126 17:26:51 -919.472850 6.614538 BFGS: 127 17:26:52 -919.766528 6.779130 BFGS: 128 17:26:53 -920.074366 6.939328 BFGS: 129 17:26:53 -920.395453 7.097913 BFGS: 130 17:26:54 -920.730007 7.244964 BFGS: 131 17:26:55 -921.078627 7.390324 BFGS: 132 17:26:56 -921.440988 7.529632 BFGS: 133 17:26:57 -921.817827 7.664670 BFGS: 134 17:26:57 -922.209474 7.793720 BFGS: 135 17:26:58 -922.615946 7.915987 BFGS: 136 17:26:59 -923.035670 8.035168 BFGS: 137 17:27:00 -923.462626 8.140862 BFGS: 138 17:27:00 -923.898578 8.240609 BFGS: 139 17:27:01 -924.342239 8.328329 BFGS: 140 17:27:01 -924.794304 8.409000 BFGS: 141 17:27:02 -925.254563 8.477702 BFGS: 142 17:27:03 -925.723642 8.538354 BFGS: 143 17:27:03 -926.202303 8.586627 BFGS: 144 17:27:04 -926.692493 8.628680 BFGS: 145 17:27:04 -927.194477 8.655442 BFGS: 146 17:27:05 -927.713772 8.675134 BFGS: 147 17:27:05 -928.255070 8.682013 BFGS: 148 17:27:06 -928.826297 8.685208 BFGS: 149 17:27:07 -929.436678 8.676850 BFGS: 150 17:27:07 -930.097036 8.674929 BFGS: 151 17:27:08 -930.820492 8.668965 BFGS: 152 17:27:08 -931.622904 8.682500 BFGS: 153 17:27:09 -932.522510 8.703644 BFGS: 154 17:27:09 -933.532821 8.768670 BFGS: 155 17:27:10 -934.686059 8.848214 BFGS: 156 17:27:10 -935.996233 9.000005 BFGS: 157 17:27:11 -937.555527 9.179303 BFGS: 158 17:27:11 -939.169636 9.466386 BFGS: 159 17:27:12 -940.582649 9.643523 BFGS: 160 17:27:12 -941.901024 9.987055 BFGS: 161 17:27:12 -943.510277 9.924525 BFGS: 162 17:27:13 -944.889601 10.175019 BFGS: 163 17:27:13 -946.085159 10.401847 BFGS: 164 17:27:13 -947.227366 10.607065 BFGS: 165 17:27:13 -948.869496 10.894196 BFGS: 166 17:27:13 -950.610249 10.987962 BFGS: 167 17:27:14 -952.331506 11.536870 BFGS: 168 17:27:14 -954.066155 12.082565 BFGS: 169 17:27:14 -955.953190 12.684382 BFGS: 170 17:27:14 -957.973042 13.328467 BFGS: 171 17:27:14 -960.137220 14.000658 BFGS: 172 17:27:15 -962.488280 14.710164 BFGS: 173 17:27:15 -965.037560 15.446681 BFGS: 174 17:27:16 -967.824377 16.200090 BFGS: 175 17:27:16 -970.905834 16.954745 BFGS: 176 17:27:17 -974.350002 17.684451 BFGS: 177 17:27:17 -978.271138 18.326845 BFGS: 178 17:27:18 -982.858392 18.747954 BFGS: 179 17:27:18 -984.985635 18.651459 BFGS: 180 17:27:19 -988.929510 18.342113 BFGS: 181 17:27:20 -992.269951 17.543440 BFGS: 182 17:27:21 -995.839746 16.402328 BFGS: 183 17:27:21 -1000.332676 16.669272 BFGS: 184 17:27:22 -1004.861577 19.150474 BFGS: 185 17:27:22 -1009.287664 21.808890 BFGS: 186 17:27:23 -1013.776632 24.433173 BFGS: 187 17:27:23 -1017.972567 26.879896 BFGS: 188 17:27:24 -1020.744393 29.528853 BFGS: 189 17:27:25 -1022.676084 28.537311 BFGS: 190 17:27:25 -1025.526016 26.731145 BFGS: 191 17:27:26 -1027.929860 25.642081 BFGS: 192 17:27:26 -1030.228338 24.603352 BFGS: 193 17:27:27 -1032.192239 23.623138 BFGS: 194 17:27:27 -1034.046950 22.649429 BFGS: 195 17:27:28 -1035.661205 21.763959 BFGS: 196 17:27:28 -1037.165647 20.872159 BFGS: 197 17:27:29 -1038.500018 20.047068 BFGS: 198 17:27:29 -1039.733274 19.230474 BFGS: 199 17:27:30 -1040.843597 18.465877 BFGS: 200 17:27:30 -1041.869602 17.715053 BFGS: 201 17:27:31 -1042.805064 17.005064 BFGS: 202 17:27:31 -1043.673331 16.310999 BFGS: 203 17:27:32 -1044.474101 15.650059 BFGS: 204 17:27:33 -1045.222582 15.005277 BFGS: 205 17:27:34 -1045.920345 14.388169 BFGS: 206 17:27:34 -1046.577807 13.786521 BFGS: 207 17:27:35 -1047.196858 13.208951 BFGS: 208 17:27:35 -1047.784899 12.644895 BFGS: 209 17:27:36 -1048.343403 12.101871 BFGS: 210 17:27:36 -1048.877843 11.571798 BFGS: 211 17:27:37 -1049.389344 11.062270 BFGS: 212 17:27:38 -1049.881912 10.562854 BFGS: 213 17:27:38 -1050.356278 10.079380 BFGS: 214 17:27:38 -1050.815446 9.606819 BFGS: 215 17:27:39 -1051.259913 9.148681 BFGS: 216 17:27:39 -1051.691975 8.811997 BFGS: 217 17:27:40 -1052.111984 8.777610 BFGS: 218 17:27:40 -1052.521646 8.765525 BFGS: 219 17:27:41 -1052.921231 8.740171 BFGS: 220 17:27:42 -1053.311966 8.704912 BFGS: 221 17:27:42 -1053.694077 8.659910 BFGS: 222 17:27:43 -1054.068701 8.605341 BFGS: 223 17:27:44 -1054.435715 8.543976 BFGS: 224 17:27:44 -1054.796022 8.474700 BFGS: 225 17:27:45 -1055.149642 8.421031 BFGS: 226 17:27:45 -1055.497273 8.366895 BFGS: 227 17:27:46 -1055.838907 8.307268 BFGS: 228 17:27:46 -1056.175131 8.388076 BFGS: 229 17:27:47 -1056.505918 8.479770 BFGS: 230 17:27:48 -1056.831767 8.570952 BFGS: 231 17:27:48 -1057.152644 8.656542 BFGS: 232 17:27:49 -1057.469029 8.745364 BFGS: 233 17:27:49 -1057.780527 8.824373 BFGS: 234 17:27:50 -1058.087944 8.901254 BFGS: 235 17:27:50 -1058.391130 8.973781 BFGS: 236 17:27:51 -1058.690668 9.038308 BFGS: 237 17:27:52 -1058.986463 9.104053 BFGS: 238 17:27:52 -1059.278686 9.169573 BFGS: 239 17:27:53 -1059.567450 9.228284 BFGS: 240 17:27:53 -1059.852560 9.286832 BFGS: 241 17:27:53 -1060.134434 9.336933 BFGS: 242 17:27:53 -1060.412970 9.388151 BFGS: 243 17:27:54 -1060.688391 9.434119 BFGS: 244 17:27:54 -1060.960946 9.478042 BFGS: 245 17:27:55 -1061.230820 9.516109 BFGS: 246 17:27:55 -1061.497688 9.552639 BFGS: 247 17:27:55 -1061.761979 9.584300 BFGS: 248 17:27:56 -1062.023889 9.611392 BFGS: 249 17:27:56 -1062.283477 9.636108 BFGS: 250 17:27:57 -1062.540847 9.657317 BFGS: 251 17:27:57 -1062.796100 9.674332 BFGS: 252 17:27:57 -1063.049374 9.687788 BFGS: 253 17:27:58 -1063.300764 9.697032 BFGS: 254 17:27:59 -1063.550408 9.702612 BFGS: 255 17:27:59 -1063.798407 9.703942 BFGS: 256 17:28:00 -1064.044902 9.701507 BFGS: 257 17:28:00 -1064.290001 9.694780 BFGS: 258 17:28:00 -1064.533848 9.684192 BFGS: 259 17:28:01 -1064.776560 9.669264 BFGS: 260 17:28:02 -1065.018286 9.650388 BFGS: 261 17:28:03 -1065.259153 9.627120 BFGS: 262 17:28:03 -1065.499317 9.599822 BFGS: 263 17:28:04 -1065.738913 9.568080 BFGS: 264 17:28:05 -1065.978117 9.531607 BFGS: 265 17:28:05 -1066.216975 9.491346 BFGS: 266 17:28:06 -1066.455757 9.446586 BFGS: 267 17:28:06 -1066.694628 9.397664 BFGS: 268 17:28:07 -1066.933737 9.344150 BFGS: 269 17:28:07 -1067.173260 9.286410 BFGS: 270 17:28:08 -1067.413389 9.226876 BFGS: 271 17:28:08 -1067.654262 9.164908 BFGS: 272 17:28:09 -1067.895797 9.094047 BFGS: 273 17:28:10 -1068.138337 9.019023 BFGS: 274 17:28:10 -1068.382442 8.937555 BFGS: 275 17:28:10 -1068.627006 8.853099 BFGS: 276 17:28:11 -1068.873527 8.775141 BFGS: 277 17:28:11 -1069.121009 8.681743 BFGS: 278 17:28:11 -1069.370021 8.583424 BFGS: 279 17:28:11 -1069.620556 8.480622 BFGS: 280 17:28:12 -1069.872534 8.372675 BFGS: 281 17:28:12 -1070.125845 8.262644 BFGS: 282 17:28:12 -1070.380366 8.147909 BFGS: 283 17:28:12 -1070.635504 8.025448 BFGS: 284 17:28:12 -1070.891155 7.901708 BFGS: 285 17:28:12 -1071.146864 7.777821 BFGS: 286 17:28:12 -1071.401775 7.639401 BFGS: 287 17:28:13 -1071.655721 7.496040 BFGS: 288 17:28:13 -1071.908239 7.346263 BFGS: 289 17:28:13 -1072.157874 7.191389 BFGS: 290 17:28:13 -1072.404454 7.028834 BFGS: 291 17:28:13 -1072.646125 6.866097 BFGS: 292 17:28:13 -1072.882556 6.691895 BFGS: 293 17:28:13 -1073.113156 6.511123 BFGS: 294 17:28:13 -1073.336988 6.322182 BFGS: 295 17:28:14 -1073.553607 6.134330 BFGS: 296 17:28:14 -1073.760980 5.929191 BFGS: 297 17:28:14 -1073.959390 5.713452 BFGS: 298 17:28:14 -1074.148494 5.487556 BFGS: 299 17:28:14 -1074.327523 5.246147 BFGS: 300 17:28:14 -1074.496620 4.988081 BFGS: 301 17:28:15 -1074.655733 4.708906 BFGS: 302 17:28:15 -1074.804999 4.402866 BFGS: 303 17:28:15 -1074.945005 4.061169 BFGS: 304 17:28:16 -1075.077470 3.653668 BFGS: 305 17:28:16 -1075.207639 3.124306 BFGS: 306 17:28:16 -1075.303540 3.005986 BFGS: 307 17:28:16 -1075.484234 2.820412 BFGS: 308 17:28:16 -1075.588146 2.790534 BFGS: 309 17:28:16 -1075.684523 2.784563 BFGS: 310 17:28:16 -1075.777066 2.781423 BFGS: 311 17:28:17 -1075.866726 2.778096 BFGS: 312 17:28:17 -1075.953506 2.802124 BFGS: 313 17:28:18 -1076.037769 2.877069 BFGS: 314 17:28:18 -1076.119641 2.951998 BFGS: 315 17:28:19 -1076.199405 3.018729 BFGS: 316 17:28:19 -1076.277215 3.082113 BFGS: 317 17:28:19 -1076.353273 3.139108 BFGS: 318 17:28:20 -1076.427887 3.190443 BFGS: 319 17:28:20 -1076.500913 3.237114 BFGS: 320 17:28:21 -1076.572509 3.279391 BFGS: 321 17:28:21 -1076.642924 3.316821 BFGS: 322 17:28:21 -1076.712029 3.350778 BFGS: 323 17:28:22 -1076.779799 3.377612 BFGS: 324 17:28:22 -1076.846371 3.399394 BFGS: 325 17:28:22 -1076.911752 3.415858 BFGS: 326 17:28:22 -1076.975919 3.426919 BFGS: 327 17:28:23 -1077.038841 3.432383 BFGS: 328 17:28:23 -1077.100471 3.432138 BFGS: 329 17:28:23 -1077.160749 3.425995 BFGS: 330 17:28:23 -1077.219604 3.413775 BFGS: 331 17:28:24 -1077.276952 3.395251 BFGS: 332 17:28:24 -1077.332700 3.370167 BFGS: 333 17:28:25 -1077.386787 3.339016 BFGS: 334 17:28:25 -1077.439091 3.303190 BFGS: 335 17:28:25 -1077.489588 3.256487 BFGS: 336 17:28:26 -1077.538017 3.199594 BFGS: 337 17:28:26 -1077.584229 3.136653 BFGS: 338 17:28:27 -1077.628538 3.064631 BFGS: 339 17:28:27 -1077.670138 2.983301 BFGS: 340 17:28:27 -1077.709596 2.888801 BFGS: 341 17:28:28 -1077.746882 2.779519 BFGS: 342 17:28:28 -1077.782185 2.652198 BFGS: 343 17:28:29 -1077.816056 2.500553 BFGS: 344 17:28:29 -1077.850128 2.312222 BFGS: 345 17:28:29 -1077.885461 2.070645 BFGS: 346 17:28:30 -1077.915484 2.048433 BFGS: 347 17:28:30 -1077.958918 2.625109 BFGS: 348 17:28:31 -1077.983574 2.800566 BFGS: 349 17:28:31 -1078.001951 2.831831 BFGS: 350 17:28:32 -1078.016859 2.800760 BFGS: 351 17:28:32 -1078.030308 2.756704 BFGS: 352 17:28:32 -1078.048166 2.712770 BFGS: 353 17:28:33 -1078.078467 2.679569 BFGS: 354 17:28:33 -1078.111017 2.680024 BFGS: 355 17:28:34 -1078.128438 2.717056 BFGS: 356 17:28:34 -1078.135141 2.767499 BFGS: 357 17:28:34 -1078.139048 2.822170 BFGS: 358 17:28:35 -1078.142537 2.889032 BFGS: 359 17:28:35 -1078.146593 2.958472 BFGS: 360 17:28:36 -1078.151434 3.010415 BFGS: 361 17:28:36 -1078.155304 2.997767 BFGS: 362 17:28:37 -1078.157511 2.944241 BFGS: 363 17:28:37 -1078.158566 2.894560 BFGS: 364 17:28:38 -1078.159109 2.863841 BFGS: 365 17:28:38 -1078.159362 2.848544 BFGS: 366 17:28:38 -1078.159475 2.844663 BFGS: 367 17:28:39 -1078.159522 2.844998 BFGS: 368 17:28:39 -1078.159541 2.847685 BFGS: 369 17:28:39 -1078.159548 2.849251 BFGS: 370 17:28:40 -1078.159555 2.852460 BFGS: 371 17:28:40 -1078.159560 2.853752 BFGS: 372 17:28:40 -1078.159587 2.858682 BFGS: 373 17:28:41 -1078.159643 2.864932 BFGS: 374 17:28:41 -1078.159804 2.875965 BFGS: 375 17:28:41 -1078.160212 2.892639 BFGS: 376 17:28:41 -1078.161292 2.918532 BFGS: 377 17:28:42 -1078.164096 2.956172 BFGS: 378 17:28:42 -1078.171453 3.006216 BFGS: 379 17:28:42 -1078.190211 3.059908 BFGS: 380 17:28:42 -1078.233747 3.058065 BFGS: 381 17:28:43 -1078.338388 2.867507 BFGS: 382 17:28:43 -1078.490855 2.346045 BFGS: 383 17:28:44 -1078.605064 1.802861 BFGS: 384 17:28:44 -1078.681306 1.337793 BFGS: 385 17:28:44 -1078.735284 0.902325 BFGS: 386 17:28:44 -1078.769384 0.485640 BFGS: 387 17:28:44 -1078.784118 0.088586 BFGS: 388 17:28:44 -1078.784959 0.014419 BFGS: 389 17:28:44 -1078.784989 0.009049 BFGS: 390 17:28:44 -1078.784992 0.001853 BFGS: 391 17:28:44 -1078.784992 0.000221 BFGS: 392 17:28:45 -1078.784992 0.000058 BFGS: 393 17:28:46 -1078.784992 0.000013 BFGS: 394 17:28:46 -1078.784992 0.000002 BFGS: 395 17:28:47 -1078.784992 0.000000 BFGS: 396 17:28:48 -1078.784992 0.000000 BFGS: 397 17:28:49 -1078.784992 0.000000 BFGS: 398 17:28:49 -1078.784992 0.000000 Minimization converged after 398 steps. Maximum force component: 2.1711225309683437e-09 eV/Angstrom Maximum stress component: 5.378883275309691e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.55999121 0.58271812 0.31170977] [0.44000879 0.41728188 0.31170977] [0.91728188 0.05999121 0.31170977] [0.08271812 0.94000879 0.31170977] [0.94000879 0.08271812 0.18829023] [0.05999121 0.91728188 0.18829023] [0.58271812 0.55999121 0.18829023] [0.41728188 0.44000879 0.18829023] [0.94000879 0.91728188 0.68829023] [0.05999121 0.08271812 0.68829023] [0.58271812 0.44000879 0.68829023] [0.41728188 0.55999121 0.68829023] [0.55999121 0.41728188 0.81170977] [0.44000879 0.58271812 0.81170977] [0.91728188 0.94000879 0.81170977] [0.08271812 0.05999121 0.81170977] [0.4396219 0.41866437 0.45241902] [0.5603781 0.58133563 0.45241902] [0.08133563 0.9396219 0.45241902] [0.91866437 0.0603781 0.45241902] [0.0603781 0.91866437 0.04758098] [0.9396219 0.08133563 0.04758098] [0.41866437 0.4396219 0.04758098] [0.58133563 0.5603781 0.04758098] [0.0603781 0.08133563 0.54758098] [0.9396219 0.91866437 0.54758098] [0.41866437 0.5603781 0.54758098] [0.58133563 0.4396219 0.54758098] [0.4396219 0.58133563 0.95241902] [0.5603781 0.41866437 0.95241902] [0.08133563 0.0603781 0.95241902] [0.91866437 0.9396219 0.95241902] [0.31867299 0.73603088 0.12243837] [0.68132701 0.26396912 0.12243837] [0.76396912 0.81867299 0.12243837] [0.23603088 0.18132701 0.12243837] [0.18132701 0.23603088 0.37756163] [0.81867299 0.76396912 0.37756163] [0.73603088 0.31867299 0.37756163] [0.26396912 0.68132701 0.37756163] [0.18132701 0.76396912 0.87756163] [0.81867299 0.23603088 0.87756163] [0.73603088 0.68132701 0.87756163] [0.26396912 0.31867299 0.87756163] [0.31867299 0.26396912 0.62243837] [0.68132701 0.73603088 0.62243837] [0.76396912 0.18132701 0.62243837] [0.23603088 0.81867299 0.62243837]] cellpar = Cell([[6.347411328254526, 4.3403368390621827e-35, 1.9589641234833837e-36], [-2.2495836548661135e-35, 6.347411328254552, -1.0870489761796215e-17], [-6.165319584960725e-35, -1.158308023250625e-17, 10.521859598055986]]) forces = [[ 4.19116694e-10 -5.42594960e-10 4.99010298e-10] [-4.19116694e-10 5.42594960e-10 4.99010298e-10] [ 5.42594960e-10 4.19116694e-10 4.99010298e-10] [-5.42594960e-10 -4.19116694e-10 4.99010298e-10] [-4.19116694e-10 -5.42594960e-10 -4.99010298e-10] [ 4.19116694e-10 5.42594960e-10 -4.99010298e-10] [-5.42594960e-10 4.19116694e-10 -4.99010298e-10] [ 5.42594960e-10 -4.19116694e-10 -4.99010298e-10] [-4.19116694e-10 5.42594960e-10 -4.99010298e-10] [ 4.19116694e-10 -5.42594960e-10 -4.99010298e-10] [-5.42594960e-10 -4.19116694e-10 -4.99010298e-10] [ 5.42594960e-10 4.19116694e-10 -4.99010298e-10] [ 4.19116694e-10 5.42594960e-10 4.99010298e-10] [-4.19116694e-10 -5.42594960e-10 4.99010298e-10] [ 5.42594960e-10 -4.19116694e-10 4.99010298e-10] [-5.42594960e-10 4.19116694e-10 4.99010298e-10] [-1.20665985e-09 -2.17112253e-09 1.43302176e-09] [ 1.20665985e-09 2.17112253e-09 1.43302176e-09] [ 2.17112253e-09 -1.20665985e-09 1.43302176e-09] [-2.17112253e-09 1.20665985e-09 1.43302176e-09] [ 1.20665985e-09 -2.17112253e-09 -1.43302176e-09] [-1.20665985e-09 2.17112253e-09 -1.43302176e-09] [-2.17112253e-09 -1.20665985e-09 -1.43302176e-09] [ 2.17112253e-09 1.20665985e-09 -1.43302176e-09] [ 1.20665985e-09 2.17112253e-09 -1.43302176e-09] [-1.20665985e-09 -2.17112253e-09 -1.43302176e-09] [-2.17112253e-09 1.20665985e-09 -1.43302176e-09] [ 2.17112253e-09 -1.20665985e-09 -1.43302176e-09] [-1.20665985e-09 2.17112253e-09 1.43302176e-09] [ 1.20665985e-09 -2.17112253e-09 1.43302176e-09] [ 2.17112253e-09 1.20665985e-09 1.43302176e-09] [-2.17112253e-09 -1.20665985e-09 1.43302176e-09] [-2.02066909e-09 1.60447683e-09 -7.80241145e-10] [ 2.02066909e-09 -1.60447683e-09 -7.80241145e-10] [-1.60447683e-09 -2.02066909e-09 -7.80241145e-10] [ 1.60447683e-09 2.02066909e-09 -7.80241145e-10] [ 2.02066909e-09 1.60447683e-09 7.80241145e-10] [-2.02066909e-09 -1.60447683e-09 7.80241145e-10] [ 1.60447683e-09 -2.02066909e-09 7.80241145e-10] [-1.60447683e-09 2.02066909e-09 7.80241145e-10] [ 2.02066909e-09 -1.60447683e-09 7.80241145e-10] [-2.02066909e-09 1.60447683e-09 7.80241145e-10] [ 1.60447683e-09 2.02066909e-09 7.80241145e-10] [-1.60447683e-09 -2.02066909e-09 7.80241145e-10] [-2.02066909e-09 -1.60447683e-09 -7.80241145e-10] [ 2.02066909e-09 1.60447683e-09 -7.80241145e-10] [-1.60447683e-09 2.02066909e-09 -7.80241145e-10] [ 1.60447683e-09 -2.02066909e-09 -7.80241145e-10]] stress = [-1.94431325e-11 -1.94431325e-11 5.37888328e-11 -1.47389286e-26 -9.79814161e-46 3.31509261e-61] energy per atom = -22.474687326431923 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0