element(s): ['O', 'V'] AFLOW prototype label: A2B_mC24_12_4i_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3936', '0.30126033', '0.98374161', '149.4416', '0.63138523', '0.99378358', '0.11378621', '0.35198129', '0.18857794', '0.630914', '0.56711268', '0.70232285', '0.41776886', '0.72220062', '0.91268084', '0.31200937'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0.63138523 0. 0.99378358] [0.11378621 0. 0.35198129] [0.18857794 0. 0.630914 ] [0.56711268 0. 0.70232285] [0.41776886 0. 0.72220062] [0.91268084 0. 0.31200937]] spacegroup = 12 cell = [[12.3936, 0, 0], [0, 3.7337, 0], [-10.498756216607, 0, 6.1986627843642]] ========================================= Step Time Energy fmax BFGS: 0 09:32:34 24.437297 425.089527 BFGS: 1 09:32:34 -85.594644 164.209099 BFGS: 2 09:32:34 -103.469490 154.634991 BFGS: 3 09:32:34 -115.351139 145.401080 BFGS: 4 09:32:34 -125.443413 139.848405 BFGS: 5 09:32:34 -135.438264 132.430199 BFGS: 6 09:32:35 -146.010188 126.054795 BFGS: 7 09:32:35 -156.638240 119.486854 BFGS: 8 09:32:35 -167.100171 112.575069 BFGS: 9 09:32:35 -177.138326 105.938415 BFGS: 10 09:32:35 -187.307937 99.487911 BFGS: 11 09:32:35 -197.415434 93.580089 BFGS: 12 09:32:35 -208.604615 87.810547 BFGS: 13 09:32:36 -220.460494 82.216961 BFGS: 14 09:32:36 -231.406840 77.200730 BFGS: 15 09:32:36 -241.970368 72.157051 BFGS: 16 09:32:36 -252.437553 66.686684 BFGS: 17 09:32:36 -262.546358 60.728634 BFGS: 18 09:32:36 -270.905156 55.120838 BFGS: 19 09:32:37 -278.127630 49.695703 BFGS: 20 09:32:37 -284.552668 44.408441 BFGS: 21 09:32:37 -290.411607 39.235956 BFGS: 22 09:32:37 -294.973765 34.997794 BFGS: 23 09:32:37 -298.631207 31.512160 BFGS: 24 09:32:37 -301.710635 28.523332 BFGS: 25 09:32:37 -304.388893 25.934294 BFGS: 26 09:32:37 -306.777939 23.668794 BFGS: 27 09:32:37 -308.952298 21.683375 BFGS: 28 09:32:37 -310.971758 19.938027 BFGS: 29 09:32:38 -312.878826 18.414106 BFGS: 30 09:32:38 -314.710007 17.106545 BFGS: 31 09:32:38 -316.504178 16.001963 BFGS: 32 09:32:38 -318.282696 15.105805 BFGS: 33 09:32:38 -320.080555 14.413242 BFGS: 34 09:32:38 -321.964823 13.900685 BFGS: 35 09:32:38 -324.021722 13.560334 BFGS: 36 09:32:38 -326.354638 13.403782 BFGS: 37 09:32:38 -329.076563 13.433489 BFGS: 38 09:32:38 -332.272154 13.542663 BFGS: 39 09:32:38 -335.926277 13.256973 BFGS: 40 09:32:39 -339.658191 13.432040 BFGS: 41 09:32:39 -342.281201 13.550053 BFGS: 42 09:32:39 -343.776043 13.606157 BFGS: 43 09:32:39 -344.915072 13.653443 BFGS: 44 09:32:39 -345.918231 13.714412 BFGS: 45 09:32:40 -346.846636 13.780066 BFGS: 46 09:32:40 -347.721521 13.834985 BFGS: 47 09:32:40 -348.554882 13.887523 BFGS: 48 09:32:40 -349.353270 13.931306 BFGS: 49 09:32:40 -350.121279 13.970728 BFGS: 50 09:32:41 -350.862895 14.006998 BFGS: 51 09:32:41 -351.580950 14.040637 BFGS: 52 09:32:41 -352.278492 14.076415 BFGS: 53 09:32:41 -352.957990 14.114316 BFGS: 54 09:32:42 -353.621884 14.146323 BFGS: 55 09:32:42 -354.272075 14.178230 BFGS: 56 09:32:42 -354.909676 14.209597 BFGS: 57 09:32:42 -355.536745 14.248982 BFGS: 58 09:32:43 -356.154079 14.284277 BFGS: 59 09:32:43 -356.763219 14.320820 BFGS: 60 09:32:43 -357.364954 14.355161 BFGS: 61 09:32:43 -357.959857 14.389439 BFGS: 62 09:32:43 -358.549224 14.435984 BFGS: 63 09:32:43 -359.132977 14.471398 BFGS: 64 09:32:44 -359.712260 14.506938 BFGS: 65 09:32:44 -360.287674 14.548821 BFGS: 66 09:32:44 -360.859632 14.587714 BFGS: 67 09:32:44 -361.428918 14.626928 BFGS: 68 09:32:44 -361.996068 14.664024 BFGS: 69 09:32:45 -362.560980 14.698598 BFGS: 70 09:32:45 -363.124459 14.739400 BFGS: 71 09:32:45 -363.797277 14.823111 BFGS: 72 09:32:45 -364.321516 14.841220 BFGS: 73 09:32:45 -364.840989 14.885723 BFGS: 74 09:32:45 -365.367083 14.921301 BFGS: 75 09:32:46 -365.890428 14.970369 BFGS: 76 09:32:46 -366.426544 15.004837 BFGS: 77 09:32:46 -367.051151 14.975010 BFGS: 78 09:32:46 -367.624490 15.016821 BFGS: 79 09:32:46 -368.206919 15.057124 BFGS: 80 09:32:46 -368.794508 15.089885 BFGS: 81 09:32:47 -369.388514 15.117301 BFGS: 82 09:32:47 -369.981690 15.142720 BFGS: 83 09:32:47 -370.567030 15.188363 BFGS: 84 09:32:47 -371.170012 15.206923 BFGS: 85 09:32:47 -371.775670 15.211467 BFGS: 86 09:32:47 -372.381606 15.240907 BFGS: 87 09:32:48 -372.988410 15.259677 BFGS: 88 09:32:48 -373.595544 15.276631 BFGS: 89 09:32:48 -374.203090 15.290950 BFGS: 90 09:32:48 -374.811132 15.306727 BFGS: 91 09:32:49 -375.420393 15.316259 BFGS: 92 09:32:49 -376.031529 15.326198 BFGS: 93 09:32:49 -376.644353 15.328930 BFGS: 94 09:32:49 -377.262602 15.331614 BFGS: 95 09:32:49 -377.888564 15.326532 BFGS: 96 09:32:49 -378.532731 15.319974 BFGS: 97 09:32:50 -379.205032 15.293102 BFGS: 98 09:32:50 -379.918203 15.266273 BFGS: 99 09:32:50 -380.620775 15.224543 BFGS: 100 09:32:50 -381.372586 15.182137 BFGS: 101 09:32:50 -382.095259 15.131974 BFGS: 102 09:32:50 -382.910946 15.074251 BFGS: 103 09:32:50 -383.676991 15.018902 BFGS: 104 09:32:50 -384.558916 14.950298 BFGS: 105 09:32:50 -385.432618 14.900250 BFGS: 106 09:32:50 -386.377076 14.875649 BFGS: 107 09:32:50 -387.321375 14.899348 BFGS: 108 09:32:50 -388.323227 14.864524 BFGS: 109 09:32:51 -389.337674 14.875789 BFGS: 110 09:32:51 -390.414160 14.825629 BFGS: 111 09:32:51 -391.512950 14.829344 BFGS: 112 09:32:51 -392.660024 14.756590 BFGS: 113 09:32:51 -393.846633 14.763069 BFGS: 114 09:32:52 -395.046637 14.648021 BFGS: 115 09:32:52 -396.274596 14.721049 BFGS: 116 09:32:52 -397.031157 14.906159 BFGS: 117 09:32:52 -397.858334 14.767256 BFGS: 118 09:32:53 -398.661446 14.791836 BFGS: 119 09:32:53 -399.449516 14.814683 BFGS: 120 09:32:53 -400.227237 14.843839 BFGS: 121 09:32:53 -400.997767 14.877286 BFGS: 122 09:32:54 -401.765043 14.908718 BFGS: 123 09:32:54 -402.530822 14.944195 BFGS: 124 09:32:54 -403.295654 14.982951 BFGS: 125 09:32:54 -404.062096 15.024163 BFGS: 126 09:32:55 -404.830831 15.070442 BFGS: 127 09:32:55 -405.600596 15.120921 BFGS: 128 09:32:55 -406.370226 15.171048 BFGS: 129 09:32:56 -407.140320 15.227649 BFGS: 130 09:32:56 -407.910034 15.284409 BFGS: 131 09:32:56 -408.677512 15.357105 BFGS: 132 09:32:56 -409.440592 15.435722 BFGS: 133 09:32:57 -410.196385 15.523700 BFGS: 134 09:32:57 -410.941692 15.619882 BFGS: 135 09:32:57 -411.675546 15.721659 BFGS: 136 09:32:58 -412.394389 15.832293 BFGS: 137 09:32:58 -413.097136 15.946615 BFGS: 138 09:32:58 -413.782639 16.060679 BFGS: 139 09:32:59 -414.448218 16.181031 BFGS: 140 09:32:59 -415.095303 16.301651 BFGS: 141 09:32:59 -415.724864 16.413801 BFGS: 142 09:33:00 -416.334888 16.527167 BFGS: 143 09:33:00 -416.930042 16.635654 BFGS: 144 09:33:00 -417.512241 16.731515 BFGS: 145 09:33:01 -418.081854 16.818921 BFGS: 146 09:33:01 -418.646484 16.894098 BFGS: 147 09:33:01 -419.207113 16.963657 BFGS: 148 09:33:01 -419.765218 17.026455 BFGS: 149 09:33:02 -420.323737 17.085415 BFGS: 150 09:33:02 -420.883996 17.135519 BFGS: 151 09:33:02 -421.455680 17.166176 BFGS: 152 09:33:03 -422.039466 17.194923 BFGS: 153 09:33:03 -422.651238 17.196466 BFGS: 154 09:33:04 -423.280603 17.198227 BFGS: 155 09:33:04 -424.028912 17.151870 BFGS: 156 09:33:04 -424.769856 18.128567 BFGS: 157 09:33:04 -425.625778 19.064428 BFGS: 158 09:33:05 -426.492628 20.328927 BFGS: 159 09:33:05 -427.600137 21.175912 BFGS: 160 09:33:05 -428.678194 22.251258 BFGS: 161 09:33:06 -429.790207 23.416411 BFGS: 162 09:33:06 -430.933853 24.672315 BFGS: 163 09:33:06 -432.041286 25.945693 BFGS: 164 09:33:07 -433.063530 27.181831 BFGS: 165 09:33:07 -434.004962 28.335715 BFGS: 166 09:33:07 -434.876528 29.383394 BFGS: 167 09:33:08 -435.708582 30.317727 BFGS: 168 09:33:08 -436.523616 31.127317 BFGS: 169 09:33:08 -437.342066 31.833561 BFGS: 170 09:33:09 -438.171308 32.409818 BFGS: 171 09:33:09 -439.016008 32.912335 BFGS: 172 09:33:09 -439.879521 33.319467 BFGS: 173 09:33:10 -440.760495 33.665923 BFGS: 174 09:33:10 -441.661480 33.949960 BFGS: 175 09:33:10 -442.580069 34.178517 BFGS: 176 09:33:11 -443.519346 34.365337 BFGS: 177 09:33:11 -444.479135 34.511771 BFGS: 178 09:33:11 -445.459103 34.628607 BFGS: 179 09:33:12 -446.460224 34.730650 BFGS: 180 09:33:12 -447.479013 34.812311 BFGS: 181 09:33:12 -448.512432 34.903490 BFGS: 182 09:33:12 -449.542708 34.971291 BFGS: 183 09:33:13 -450.579782 35.101834 BFGS: 184 09:33:13 -451.566036 35.034680 BFGS: 185 09:33:13 -452.477504 35.408430 BFGS: 186 09:33:14 -453.384141 35.076029 BFGS: 187 09:33:14 -454.305963 35.221548 BFGS: 188 09:33:14 -455.243504 35.148202 BFGS: 189 09:33:15 -456.175874 35.092736 BFGS: 190 09:33:15 -457.110160 34.972502 BFGS: 191 09:33:16 -458.031943 34.795339 BFGS: 192 09:33:16 -458.965702 34.567216 BFGS: 193 09:33:17 -459.886384 34.258896 BFGS: 194 09:33:17 -460.816595 33.872737 BFGS: 195 09:33:17 -461.733148 33.404017 BFGS: 196 09:33:17 -462.657962 32.841228 BFGS: 197 09:33:18 -463.563269 32.187700 BFGS: 198 09:33:18 -464.475207 31.420577 BFGS: 199 09:33:18 -465.359942 30.552725 BFGS: 200 09:33:18 -466.250183 29.544818 BFGS: 201 09:33:19 -467.098283 28.437166 BFGS: 202 09:33:19 -467.951944 27.147956 BFGS: 203 09:33:19 -468.743322 25.762573 BFGS: 204 09:33:20 -469.526581 24.157448 BFGS: 205 09:33:20 -470.232087 22.435136 BFGS: 206 09:33:20 -470.894378 20.503890 BFGS: 207 09:33:20 -471.467373 18.374205 BFGS: 208 09:33:21 -471.913608 16.306845 BFGS: 209 09:33:21 -472.283719 13.853018 BFGS: 210 09:33:21 -472.555444 13.124768 BFGS: 211 09:33:22 -472.758513 12.925267 BFGS: 212 09:33:22 -472.985121 12.795482 BFGS: 213 09:33:22 -473.175014 12.779166 BFGS: 214 09:33:23 -473.340650 12.772952 BFGS: 215 09:33:23 -473.491652 12.757658 BFGS: 216 09:33:23 -473.634447 12.732636 BFGS: 217 09:33:23 -473.773495 12.700731 BFGS: 218 09:33:24 -473.914082 12.650366 BFGS: 219 09:33:24 -474.060306 12.597908 BFGS: 220 09:33:24 -474.215748 12.537311 BFGS: 221 09:33:25 -474.383007 12.475478 BFGS: 222 09:33:25 -474.564353 12.402797 BFGS: 223 09:33:25 -474.761410 12.323170 BFGS: 224 09:33:25 -474.975349 12.245925 BFGS: 225 09:33:26 -475.206661 12.163106 BFGS: 226 09:33:26 -475.455501 12.074539 BFGS: 227 09:33:26 -475.721468 11.981565 BFGS: 228 09:33:26 -476.004168 11.882731 BFGS: 229 09:33:27 -476.302924 11.779210 BFGS: 230 09:33:27 -476.615986 11.669521 BFGS: 231 09:33:27 -476.942801 11.553529 BFGS: 232 09:33:28 -477.282024 11.431468 BFGS: 233 09:33:28 -477.632363 11.305790 BFGS: 234 09:33:28 -477.991867 11.171774 BFGS: 235 09:33:28 -478.359754 11.035741 BFGS: 236 09:33:29 -478.734163 11.187848 BFGS: 237 09:33:29 -479.114257 11.440856 BFGS: 238 09:33:29 -479.498269 11.680893 BFGS: 239 09:33:30 -479.887097 11.904460 BFGS: 240 09:33:30 -480.276053 12.116992 BFGS: 241 09:33:30 -480.668009 12.312647 BFGS: 242 09:33:31 -481.062374 12.494112 BFGS: 243 09:33:31 -481.458378 12.662284 BFGS: 244 09:33:31 -481.856539 12.814935 BFGS: 245 09:33:32 -482.255102 12.955829 BFGS: 246 09:33:32 -482.655829 13.081082 BFGS: 247 09:33:32 -483.056427 13.195485 BFGS: 248 09:33:33 -483.460069 13.293179 BFGS: 249 09:33:33 -483.865794 13.379508 BFGS: 250 09:33:33 -484.274603 13.448974 BFGS: 251 09:33:34 -484.686509 13.500860 BFGS: 252 09:33:34 -485.101279 13.539963 BFGS: 253 09:33:34 -485.519716 13.562466 BFGS: 254 09:33:35 -485.942100 13.568118 BFGS: 255 09:33:35 -486.368804 13.555306 BFGS: 256 09:33:35 -486.800128 13.523045 BFGS: 257 09:33:35 -487.236040 13.468955 BFGS: 258 09:33:36 -487.677232 13.398603 BFGS: 259 09:33:36 -488.123008 13.299627 BFGS: 260 09:33:36 -488.574502 13.173942 BFGS: 261 09:33:36 -489.029526 13.026503 BFGS: 262 09:33:37 -489.491218 12.843296 BFGS: 263 09:33:37 -489.956161 12.628676 BFGS: 264 09:33:37 -490.426815 12.382556 BFGS: 265 09:33:37 -490.902268 12.257696 BFGS: 266 09:33:37 -491.378454 12.179443 BFGS: 267 09:33:37 -491.855358 12.074294 BFGS: 268 09:33:38 -492.334194 11.938880 BFGS: 269 09:33:38 -492.812231 11.771105 BFGS: 270 09:33:39 -493.287219 11.567886 BFGS: 271 09:33:39 -493.756632 11.328804 BFGS: 272 09:33:40 -494.217656 11.048304 BFGS: 273 09:33:40 -494.667046 10.728911 BFGS: 274 09:33:40 -495.101790 10.368611 BFGS: 275 09:33:41 -495.518832 9.968322 BFGS: 276 09:33:41 -495.913999 9.532824 BFGS: 277 09:33:41 -496.285245 9.065011 BFGS: 278 09:33:42 -496.632317 8.632583 BFGS: 279 09:33:42 -496.952834 8.788658 BFGS: 280 09:33:43 -497.246148 8.927486 BFGS: 281 09:33:43 -497.510912 9.051491 BFGS: 282 09:33:43 -497.749811 9.154451 BFGS: 283 09:33:44 -497.963861 9.232863 BFGS: 284 09:33:44 -498.155081 9.285016 BFGS: 285 09:33:44 -498.325917 9.308845 BFGS: 286 09:33:45 -498.478605 9.305986 BFGS: 287 09:33:45 -498.616688 9.273814 BFGS: 288 09:33:45 -498.742656 9.215977 BFGS: 289 09:33:45 -498.859002 9.140168 BFGS: 290 09:33:46 -498.967634 9.037492 BFGS: 291 09:33:46 -499.070548 8.916163 BFGS: 292 09:33:46 -499.168990 8.781192 BFGS: 293 09:33:46 -499.264103 8.631316 BFGS: 294 09:33:47 -499.356377 8.477355 BFGS: 295 09:33:47 -499.446925 8.314612 BFGS: 296 09:33:47 -499.535938 8.154619 BFGS: 297 09:33:48 -499.623635 7.987973 BFGS: 298 09:33:48 -499.710312 7.815091 BFGS: 299 09:33:48 -499.796245 7.639961 BFGS: 300 09:33:49 -499.881498 7.463830 BFGS: 301 09:33:49 -499.966190 7.286527 BFGS: 302 09:33:50 -500.050321 7.109207 BFGS: 303 09:33:50 -500.133956 6.931633 BFGS: 304 09:33:50 -500.217077 6.754679 BFGS: 305 09:33:50 -500.299717 6.578151 BFGS: 306 09:33:50 -500.381849 6.402720 BFGS: 307 09:33:51 -500.463489 6.228247 BFGS: 308 09:33:51 -500.544637 6.055778 BFGS: 309 09:33:51 -500.625517 5.882397 BFGS: 310 09:33:51 -500.705729 5.712408 BFGS: 311 09:33:52 -500.785084 5.545512 BFGS: 312 09:33:52 -500.864006 5.380170 BFGS: 313 09:33:53 -500.942500 5.216133 BFGS: 314 09:33:53 -501.020291 5.056293 BFGS: 315 09:33:53 -501.097787 4.900609 BFGS: 316 09:33:54 -501.175024 4.743915 BFGS: 317 09:33:54 -501.251635 4.589840 BFGS: 318 09:33:55 -501.327850 4.440181 BFGS: 319 09:33:55 -501.403866 4.293003 BFGS: 320 09:33:56 -501.479837 4.308306 BFGS: 321 09:33:56 -501.555476 4.411839 BFGS: 322 09:33:56 -501.630931 4.515185 BFGS: 323 09:33:57 -501.706266 4.617699 BFGS: 324 09:33:57 -501.781503 4.718449 BFGS: 325 09:33:57 -501.856721 4.815073 BFGS: 326 09:33:58 -501.931930 4.906073 BFGS: 327 09:33:58 -502.007213 4.987848 BFGS: 328 09:33:58 -502.082586 5.057831 BFGS: 329 09:33:59 -502.158152 5.110996 BFGS: 330 09:33:59 -502.234046 5.143629 BFGS: 331 09:33:59 -502.310278 5.148796 BFGS: 332 09:34:00 -502.386919 5.123733 BFGS: 333 09:34:00 -502.464443 5.060556 BFGS: 334 09:34:00 -502.542856 4.956943 BFGS: 335 09:34:01 -502.622715 4.800107 BFGS: 336 09:34:01 -502.703842 4.598750 BFGS: 337 09:34:01 -502.784334 4.347544 BFGS: 338 09:34:02 -502.863514 4.069816 BFGS: 339 09:34:02 -502.941674 3.750030 BFGS: 340 09:34:03 -503.017295 3.424989 BFGS: 341 09:34:03 -503.090166 3.075004 BFGS: 342 09:34:04 -503.157903 2.731179 BFGS: 343 09:34:04 -503.220457 2.365300 BFGS: 344 09:34:04 -503.275318 2.018138 BFGS: 345 09:34:05 -503.323185 1.661407 BFGS: 346 09:34:05 -503.362423 1.602729 BFGS: 347 09:34:06 -503.394850 1.592358 BFGS: 348 09:34:06 -503.421919 1.495305 BFGS: 349 09:34:06 -503.445891 1.252553 BFGS: 350 09:34:06 -503.476085 0.803647 BFGS: 351 09:34:07 -503.496356 0.503050 BFGS: 352 09:34:07 -503.501298 0.291583 BFGS: 353 09:34:07 -503.502259 0.281965 BFGS: 354 09:34:08 -503.502883 0.252190 BFGS: 355 09:34:08 -503.503650 0.208346 BFGS: 356 09:34:08 -503.504137 0.261318 BFGS: 357 09:34:09 -503.504476 0.238228 BFGS: 358 09:34:09 -503.504821 0.222209 BFGS: 359 09:34:09 -503.505349 0.170095 BFGS: 360 09:34:09 -503.506138 0.171558 BFGS: 361 09:34:10 -503.507210 0.180521 BFGS: 362 09:34:10 -503.508295 0.200250 BFGS: 363 09:34:10 -503.508965 0.133114 BFGS: 364 09:34:11 -503.509185 0.048404 BFGS: 365 09:34:11 -503.509225 0.031967 BFGS: 366 09:34:11 -503.509234 0.017781 BFGS: 367 09:34:12 -503.509238 0.005765 BFGS: 368 09:34:12 -503.509239 0.003051 BFGS: 369 09:34:12 -503.509239 0.002075 BFGS: 370 09:34:13 -503.509239 0.001377 BFGS: 371 09:34:14 -503.509239 0.000959 BFGS: 372 09:34:14 -503.509239 0.000557 BFGS: 373 09:34:14 -503.509239 0.000397 BFGS: 374 09:34:14 -503.509240 0.000205 BFGS: 375 09:34:14 -503.509240 0.000160 BFGS: 376 09:34:15 -503.509240 0.000108 BFGS: 377 09:34:15 -503.509240 0.000045 BFGS: 378 09:34:15 -503.509240 0.000015 BFGS: 379 09:34:15 -503.509240 0.000004 BFGS: 380 09:34:16 -503.509240 0.000001 BFGS: 381 09:34:16 -503.509240 0.000000 BFGS: 382 09:34:16 -503.509240 0.000000 BFGS: 383 09:34:16 -503.509240 0.000000 BFGS: 384 09:34:17 -503.509240 0.000000 BFGS: 385 09:34:17 -503.509240 0.000000 BFGS: 386 09:34:17 -503.509240 0.000000 Minimization converged after 386 steps. Maximum force component: 3.4591084306886724e-09 eV/Angstrom Maximum stress component: 7.993485854600031e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[6.26862315e-01 2.79157490e-32 1.10809247e-01] [3.73137685e-01 0.00000000e+00 8.89190753e-01] [1.26862315e-01 5.00000000e-01 1.10809247e-01] [8.73137685e-01 5.00000000e-01 8.89190753e-01] [2.58399010e-01 0.00000000e+00 4.85673516e-01] [7.41600990e-01 8.81549968e-33 5.14326484e-01] [7.58399010e-01 5.00000000e-01 4.85673516e-01] [2.41600990e-01 5.00000000e-01 5.14326484e-01] [1.61993022e-01 1.16840353e-32 6.42504376e-01] [8.38006978e-01 6.03441943e-33 3.57495624e-01] [6.61993022e-01 5.00000000e-01 6.42504376e-01] [3.38006978e-01 5.00000000e-01 3.57495624e-01] [7.61506350e-01 9.79499965e-33 9.88697778e-01] [2.38493650e-01 0.00000000e+00 1.13022224e-02] [2.61506350e-01 5.00000000e-01 9.88697778e-01] [7.38493650e-01 5.00000000e-01 1.13022224e-02] [4.56237277e-01 0.00000000e+00 8.06862374e-01] [5.43762723e-01 5.64961587e-33 1.93137626e-01] [9.56237277e-01 5.00000000e-01 8.06862374e-01] [4.37627226e-02 5.00000000e-01 1.93137626e-01] [9.53329036e-01 2.36129456e-33 3.09058865e-01] [4.66709636e-02 2.27383920e-33 6.90941135e-01] [4.53329036e-01 5.00000000e-01 3.09058865e-01] [5.46670964e-01 5.00000000e-01 6.90941135e-01]] cellpar = Cell([[12.982335451933377, -2.1058614320843215e-18, 1.902418161293883], [9.364927860210018e-18, 2.752733046875335, -3.8155768736649498e-19], [-12.431185548870328, 8.494480048372622e-19, 3.698428388894308]]) forces = [[ 3.45910843e-09 2.58386930e-28 -3.36936647e-09] [-3.45910843e-09 -2.58386930e-28 3.36936647e-09] [ 3.45910843e-09 2.58386930e-28 -3.36936647e-09] [-3.45910843e-09 -2.58386930e-28 3.36936647e-09] [-6.86478307e-10 5.97676030e-28 -2.40095028e-09] [ 6.86478307e-10 -5.97676030e-28 2.40095028e-09] [-6.86478307e-10 5.97676030e-28 -2.40095028e-09] [ 6.86478307e-10 -5.97676030e-28 2.40095028e-09] [-1.62362123e-10 3.29662118e-28 -1.45855193e-09] [ 1.62362123e-10 -3.29662118e-28 1.45855193e-09] [-1.62362123e-10 3.29662118e-28 -1.45855193e-09] [ 1.62362123e-10 -3.29664239e-28 1.45855193e-09] [ 8.53599513e-10 -7.17338320e-28 2.86322786e-09] [-8.53599513e-10 7.17338320e-28 -2.86322786e-09] [ 8.53599513e-10 -7.17338320e-28 2.86322786e-09] [-8.53599513e-10 7.17338320e-28 -2.86322786e-09] [ 7.66299077e-10 -5.53228006e-28 2.14115957e-09] [-7.66299077e-10 5.53228006e-28 -2.14115957e-09] [ 7.66299077e-10 -5.53228006e-28 2.14115957e-09] [-7.66299077e-10 5.53228006e-28 -2.14115957e-09] [ 1.78980966e-09 3.74021596e-30 -1.12867912e-09] [-1.78980966e-09 -3.74021596e-30 1.12867912e-09] [ 1.78980966e-09 3.74021596e-30 -1.12867912e-09] [-1.78980966e-09 -3.74021596e-30 1.12867912e-09]] stress = [-7.12973494e-11 -6.38516139e-11 -7.99348585e-11 -3.42834562e-29 9.22168570e-12 2.36126294e-28] energy per atom = -20.979551645991005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0