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 11:39:12 24.437297 425.0895 BFGS: 1 11:39:12 -85.594644 164.2091 BFGS: 2 11:39:12 -103.469490 154.6350 BFGS: 3 11:39:12 -115.351139 145.4011 BFGS: 4 11:39:12 -125.443413 139.8484 BFGS: 5 11:39:13 -135.438264 132.4302 BFGS: 6 11:39:13 -146.010188 126.0548 BFGS: 7 11:39:13 -156.638240 119.4869 BFGS: 8 11:39:13 -167.100171 112.5751 BFGS: 9 11:39:13 -177.138326 105.9384 BFGS: 10 11:39:13 -187.307937 99.4879 BFGS: 11 11:39:13 -197.415434 93.5801 BFGS: 12 11:39:13 -208.604615 87.8105 BFGS: 13 11:39:13 -220.460494 82.2170 BFGS: 14 11:39:13 -231.406840 77.2007 BFGS: 15 11:39:13 -241.970368 72.1571 BFGS: 16 11:39:13 -252.437553 66.6867 BFGS: 17 11:39:13 -262.546358 60.7286 BFGS: 18 11:39:13 -270.905156 55.1208 BFGS: 19 11:39:13 -278.127630 49.6957 BFGS: 20 11:39:13 -284.552668 44.4084 BFGS: 21 11:39:13 -290.411607 39.2360 BFGS: 22 11:39:13 -294.973765 34.9978 BFGS: 23 11:39:13 -298.631207 31.5122 BFGS: 24 11:39:13 -301.710635 28.5233 BFGS: 25 11:39:13 -304.388893 25.9343 BFGS: 26 11:39:13 -306.777939 23.6688 BFGS: 27 11:39:13 -308.952298 21.6834 BFGS: 28 11:39:14 -310.971758 19.9380 BFGS: 29 11:39:14 -312.878826 18.4141 BFGS: 30 11:39:14 -314.710007 17.1065 BFGS: 31 11:39:14 -316.504178 16.0020 BFGS: 32 11:39:14 -318.282696 15.1058 BFGS: 33 11:39:14 -320.080555 14.4132 BFGS: 34 11:39:14 -321.964823 13.9007 BFGS: 35 11:39:14 -324.021722 13.5603 BFGS: 36 11:39:14 -326.354638 13.4038 BFGS: 37 11:39:14 -329.076563 13.4335 BFGS: 38 11:39:14 -332.272154 13.5427 BFGS: 39 11:39:14 -335.926277 13.2570 BFGS: 40 11:39:14 -339.658191 13.4320 BFGS: 41 11:39:14 -342.281201 13.5501 BFGS: 42 11:39:14 -343.776043 13.6062 BFGS: 43 11:39:15 -344.915072 13.6534 BFGS: 44 11:39:15 -345.918231 13.7144 BFGS: 45 11:39:15 -346.846636 13.7801 BFGS: 46 11:39:15 -347.721521 13.8350 BFGS: 47 11:39:15 -348.554882 13.8875 BFGS: 48 11:39:15 -349.353270 13.9313 BFGS: 49 11:39:15 -350.121279 13.9707 BFGS: 50 11:39:15 -350.862895 14.0070 BFGS: 51 11:39:15 -351.580950 14.0406 BFGS: 52 11:39:16 -352.278492 14.0764 BFGS: 53 11:39:16 -352.957990 14.1143 BFGS: 54 11:39:16 -353.621884 14.1463 BFGS: 55 11:39:16 -354.272075 14.1782 BFGS: 56 11:39:16 -354.909676 14.2096 BFGS: 57 11:39:17 -355.536745 14.2490 BFGS: 58 11:39:17 -356.154079 14.2843 BFGS: 59 11:39:17 -356.763219 14.3208 BFGS: 60 11:39:17 -357.364954 14.3552 BFGS: 61 11:39:18 -357.959857 14.3894 BFGS: 62 11:39:18 -358.549224 14.4360 BFGS: 63 11:39:18 -359.132977 14.4714 BFGS: 64 11:39:18 -359.712260 14.5069 BFGS: 65 11:39:18 -360.287674 14.5488 BFGS: 66 11:39:18 -360.859632 14.5877 BFGS: 67 11:39:18 -361.428918 14.6269 BFGS: 68 11:39:19 -361.996068 14.6640 BFGS: 69 11:39:19 -362.560980 14.6986 BFGS: 70 11:39:19 -363.124459 14.7394 BFGS: 71 11:39:19 -363.797277 14.8231 BFGS: 72 11:39:19 -364.321516 14.8412 BFGS: 73 11:39:19 -364.840989 14.8857 BFGS: 74 11:39:19 -365.367083 14.9213 BFGS: 75 11:39:20 -365.890428 14.9704 BFGS: 76 11:39:20 -366.426544 15.0048 BFGS: 77 11:39:20 -367.051151 14.9750 BFGS: 78 11:39:20 -367.624490 15.0168 BFGS: 79 11:39:20 -368.206919 15.0571 BFGS: 80 11:39:20 -368.794508 15.0899 BFGS: 81 11:39:21 -369.388514 15.1173 BFGS: 82 11:39:21 -369.981690 15.1427 BFGS: 83 11:39:21 -370.567030 15.1884 BFGS: 84 11:39:21 -371.170012 15.2069 BFGS: 85 11:39:22 -371.775670 15.2115 BFGS: 86 11:39:22 -372.381606 15.2409 BFGS: 87 11:39:22 -372.988410 15.2597 BFGS: 88 11:39:22 -373.595544 15.2766 BFGS: 89 11:39:22 -374.203090 15.2910 BFGS: 90 11:39:23 -374.811132 15.3067 BFGS: 91 11:39:23 -375.420393 15.3163 BFGS: 92 11:39:23 -376.031529 15.3262 BFGS: 93 11:39:23 -376.644353 15.3289 BFGS: 94 11:39:23 -377.262602 15.3316 BFGS: 95 11:39:24 -377.888564 15.3265 BFGS: 96 11:39:24 -378.532731 15.3200 BFGS: 97 11:39:24 -379.205032 15.2931 BFGS: 98 11:39:24 -379.918203 15.2663 BFGS: 99 11:39:24 -380.620775 15.2245 BFGS: 100 11:39:25 -381.372586 15.1821 BFGS: 101 11:39:25 -382.095259 15.1320 BFGS: 102 11:39:25 -382.910946 15.0743 BFGS: 103 11:39:25 -383.676991 15.0189 BFGS: 104 11:39:25 -384.558916 14.9503 BFGS: 105 11:39:25 -385.432618 14.9003 BFGS: 106 11:39:26 -386.377076 14.8756 BFGS: 107 11:39:26 -387.321375 14.8993 BFGS: 108 11:39:26 -388.323227 14.8645 BFGS: 109 11:39:26 -389.337674 14.8758 BFGS: 110 11:39:26 -390.414160 14.8256 BFGS: 111 11:39:27 -391.512950 14.8293 BFGS: 112 11:39:27 -392.660024 14.7566 BFGS: 113 11:39:27 -393.846633 14.7631 BFGS: 114 11:39:27 -395.046637 14.6480 BFGS: 115 11:39:27 -396.274596 14.7210 BFGS: 116 11:39:28 -397.031157 14.9062 BFGS: 117 11:39:28 -397.858334 14.7673 BFGS: 118 11:39:28 -398.661446 14.7918 BFGS: 119 11:39:28 -399.449516 14.8147 BFGS: 120 11:39:28 -400.227237 14.8438 BFGS: 121 11:39:28 -400.997767 14.8773 BFGS: 122 11:39:29 -401.765043 14.9087 BFGS: 123 11:39:29 -402.530822 14.9442 BFGS: 124 11:39:29 -403.295654 14.9830 BFGS: 125 11:39:29 -404.062096 15.0242 BFGS: 126 11:39:29 -404.830831 15.0704 BFGS: 127 11:39:29 -405.600596 15.1209 BFGS: 128 11:39:29 -406.370226 15.1710 BFGS: 129 11:39:30 -407.140320 15.2276 BFGS: 130 11:39:30 -407.910034 15.2844 BFGS: 131 11:39:30 -408.677512 15.3571 BFGS: 132 11:39:30 -409.440592 15.4357 BFGS: 133 11:39:30 -410.196385 15.5237 BFGS: 134 11:39:30 -410.941692 15.6199 BFGS: 135 11:39:31 -411.675546 15.7217 BFGS: 136 11:39:31 -412.394389 15.8323 BFGS: 137 11:39:31 -413.097136 15.9466 BFGS: 138 11:39:31 -413.782639 16.0607 BFGS: 139 11:39:31 -414.448218 16.1810 BFGS: 140 11:39:31 -415.095303 16.3017 BFGS: 141 11:39:31 -415.724864 16.4138 BFGS: 142 11:39:32 -416.334888 16.5272 BFGS: 143 11:39:32 -416.930042 16.6357 BFGS: 144 11:39:32 -417.512241 16.7315 BFGS: 145 11:39:32 -418.081854 16.8189 BFGS: 146 11:39:32 -418.646484 16.8941 BFGS: 147 11:39:32 -419.207113 16.9637 BFGS: 148 11:39:33 -419.765218 17.0265 BFGS: 149 11:39:33 -420.323737 17.0854 BFGS: 150 11:39:33 -420.883996 17.1355 BFGS: 151 11:39:33 -421.455680 17.1662 BFGS: 152 11:39:33 -422.039466 17.1949 BFGS: 153 11:39:34 -422.651238 17.1965 BFGS: 154 11:39:34 -423.280603 17.1982 BFGS: 155 11:39:34 -424.028912 17.1519 BFGS: 156 11:39:34 -424.769856 18.1286 BFGS: 157 11:39:34 -425.625778 19.0644 BFGS: 158 11:39:35 -426.492628 20.3289 BFGS: 159 11:39:35 -427.600137 21.1759 BFGS: 160 11:39:35 -428.678194 22.2513 BFGS: 161 11:39:35 -429.790207 23.4164 BFGS: 162 11:39:36 -430.933853 24.6723 BFGS: 163 11:39:36 -432.041286 25.9457 BFGS: 164 11:39:36 -433.063530 27.1818 BFGS: 165 11:39:36 -434.004962 28.3357 BFGS: 166 11:39:37 -434.876528 29.3834 BFGS: 167 11:39:37 -435.708582 30.3177 BFGS: 168 11:39:37 -436.523616 31.1273 BFGS: 169 11:39:37 -437.342066 31.8336 BFGS: 170 11:39:38 -438.171308 32.4098 BFGS: 171 11:39:38 -439.016008 32.9123 BFGS: 172 11:39:38 -439.879521 33.3195 BFGS: 173 11:39:39 -440.760495 33.6659 BFGS: 174 11:39:39 -441.661480 33.9500 BFGS: 175 11:39:39 -442.580069 34.1785 BFGS: 176 11:39:39 -443.519346 34.3653 BFGS: 177 11:39:39 -444.479135 34.5118 BFGS: 178 11:39:39 -445.459103 34.6286 BFGS: 179 11:39:40 -446.460224 34.7306 BFGS: 180 11:39:40 -447.479013 34.8123 BFGS: 181 11:39:40 -448.512432 34.9035 BFGS: 182 11:39:40 -449.542708 34.9713 BFGS: 183 11:39:40 -450.579782 35.1018 BFGS: 184 11:39:41 -451.566036 35.0347 BFGS: 185 11:39:41 -452.477504 35.4084 BFGS: 186 11:39:41 -453.384141 35.0760 BFGS: 187 11:39:41 -454.305963 35.2215 BFGS: 188 11:39:41 -455.243504 35.1482 BFGS: 189 11:39:41 -456.175874 35.0927 BFGS: 190 11:39:41 -457.110160 34.9725 BFGS: 191 11:39:42 -458.031943 34.7953 BFGS: 192 11:39:42 -458.965702 34.5672 BFGS: 193 11:39:42 -459.886384 34.2589 BFGS: 194 11:39:42 -460.816595 33.8727 BFGS: 195 11:39:42 -461.733148 33.4040 BFGS: 196 11:39:43 -462.657962 32.8412 BFGS: 197 11:39:43 -463.563269 32.1877 BFGS: 198 11:39:43 -464.475207 31.4206 BFGS: 199 11:39:43 -465.359942 30.5527 BFGS: 200 11:39:43 -466.250183 29.5448 BFGS: 201 11:39:44 -467.098283 28.4372 BFGS: 202 11:39:44 -467.951944 27.1480 BFGS: 203 11:39:44 -468.743322 25.7626 BFGS: 204 11:39:44 -469.526581 24.1574 BFGS: 205 11:39:44 -470.232087 22.4351 BFGS: 206 11:39:44 -470.894378 20.5039 BFGS: 207 11:39:45 -471.467373 18.3742 BFGS: 208 11:39:45 -471.913608 16.3068 BFGS: 209 11:39:45 -472.283719 13.8530 BFGS: 210 11:39:45 -472.555444 13.1248 BFGS: 211 11:39:45 -472.758513 12.9253 BFGS: 212 11:39:45 -472.985121 12.7955 BFGS: 213 11:39:46 -473.175014 12.7792 BFGS: 214 11:39:46 -473.340650 12.7730 BFGS: 215 11:39:46 -473.491652 12.7577 BFGS: 216 11:39:46 -473.634447 12.7326 BFGS: 217 11:39:47 -473.773495 12.7007 BFGS: 218 11:39:47 -473.914082 12.6504 BFGS: 219 11:39:47 -474.060306 12.5979 BFGS: 220 11:39:47 -474.215748 12.5373 BFGS: 221 11:39:47 -474.383007 12.4755 BFGS: 222 11:39:48 -474.564353 12.4028 BFGS: 223 11:39:48 -474.761410 12.3232 BFGS: 224 11:39:48 -474.975349 12.2459 BFGS: 225 11:39:49 -475.206661 12.1631 BFGS: 226 11:39:49 -475.455501 12.0745 BFGS: 227 11:39:49 -475.721468 11.9816 BFGS: 228 11:39:49 -476.004168 11.8827 BFGS: 229 11:39:49 -476.302924 11.7792 BFGS: 230 11:39:50 -476.615986 11.6695 BFGS: 231 11:39:50 -476.942801 11.5535 BFGS: 232 11:39:50 -477.282024 11.4315 BFGS: 233 11:39:50 -477.632363 11.3058 BFGS: 234 11:39:51 -477.991867 11.1718 BFGS: 235 11:39:51 -478.359754 11.0357 BFGS: 236 11:39:51 -478.734163 11.1878 BFGS: 237 11:39:51 -479.114257 11.4409 BFGS: 238 11:39:51 -479.498269 11.6809 BFGS: 239 11:39:52 -479.887097 11.9045 BFGS: 240 11:39:52 -480.276053 12.1170 BFGS: 241 11:39:52 -480.668009 12.3126 BFGS: 242 11:39:52 -481.062374 12.4941 BFGS: 243 11:39:52 -481.458378 12.6623 BFGS: 244 11:39:53 -481.856539 12.8149 BFGS: 245 11:39:53 -482.255102 12.9558 BFGS: 246 11:39:53 -482.655829 13.0811 BFGS: 247 11:39:53 -483.056427 13.1955 BFGS: 248 11:39:53 -483.460069 13.2932 BFGS: 249 11:39:54 -483.865794 13.3795 BFGS: 250 11:39:54 -484.274603 13.4490 BFGS: 251 11:39:54 -484.686509 13.5009 BFGS: 252 11:39:54 -485.101279 13.5400 BFGS: 253 11:39:55 -485.519716 13.5625 BFGS: 254 11:39:55 -485.942100 13.5681 BFGS: 255 11:39:55 -486.368804 13.5553 BFGS: 256 11:39:56 -486.800128 13.5230 BFGS: 257 11:39:56 -487.236040 13.4690 BFGS: 258 11:39:56 -487.677232 13.3986 BFGS: 259 11:39:57 -488.123008 13.2996 BFGS: 260 11:39:57 -488.574502 13.1739 BFGS: 261 11:39:57 -489.029526 13.0265 BFGS: 262 11:39:58 -489.491218 12.8433 BFGS: 263 11:39:58 -489.956161 12.6287 BFGS: 264 11:39:58 -490.426815 12.3826 BFGS: 265 11:39:58 -490.902268 12.2577 BFGS: 266 11:39:59 -491.378454 12.1794 BFGS: 267 11:39:59 -491.855358 12.0743 BFGS: 268 11:39:59 -492.334194 11.9389 BFGS: 269 11:40:00 -492.812231 11.7711 BFGS: 270 11:40:00 -493.287219 11.5679 BFGS: 271 11:40:00 -493.756632 11.3288 BFGS: 272 11:40:01 -494.217656 11.0483 BFGS: 273 11:40:01 -494.667046 10.7289 BFGS: 274 11:40:01 -495.101790 10.3686 BFGS: 275 11:40:02 -495.518832 9.9683 BFGS: 276 11:40:02 -495.913999 9.5328 BFGS: 277 11:40:03 -496.285245 9.0650 BFGS: 278 11:40:03 -496.632317 8.6326 BFGS: 279 11:40:03 -496.952834 8.7887 BFGS: 280 11:40:04 -497.246148 8.9275 BFGS: 281 11:40:04 -497.510912 9.0515 BFGS: 282 11:40:04 -497.749811 9.1545 BFGS: 283 11:40:05 -497.963861 9.2329 BFGS: 284 11:40:05 -498.155081 9.2850 BFGS: 285 11:40:05 -498.325917 9.3088 BFGS: 286 11:40:06 -498.478605 9.3060 BFGS: 287 11:40:06 -498.616688 9.2738 BFGS: 288 11:40:06 -498.742656 9.2160 BFGS: 289 11:40:07 -498.859002 9.1402 BFGS: 290 11:40:07 -498.967634 9.0375 BFGS: 291 11:40:07 -499.070548 8.9162 BFGS: 292 11:40:08 -499.168990 8.7812 BFGS: 293 11:40:08 -499.264103 8.6313 BFGS: 294 11:40:08 -499.356377 8.4774 BFGS: 295 11:40:09 -499.446925 8.3146 BFGS: 296 11:40:09 -499.535938 8.1546 BFGS: 297 11:40:09 -499.623635 7.9880 BFGS: 298 11:40:10 -499.710312 7.8151 BFGS: 299 11:40:10 -499.796245 7.6400 BFGS: 300 11:40:10 -499.881498 7.4638 BFGS: 301 11:40:11 -499.966190 7.2865 BFGS: 302 11:40:11 -500.050321 7.1092 BFGS: 303 11:40:11 -500.133956 6.9316 BFGS: 304 11:40:11 -500.217077 6.7547 BFGS: 305 11:40:12 -500.299717 6.5782 BFGS: 306 11:40:12 -500.381849 6.4027 BFGS: 307 11:40:12 -500.463489 6.2282 BFGS: 308 11:40:12 -500.544637 6.0558 BFGS: 309 11:40:13 -500.625517 5.8824 BFGS: 310 11:40:13 -500.705729 5.7124 BFGS: 311 11:40:13 -500.785084 5.5455 BFGS: 312 11:40:14 -500.864006 5.3802 BFGS: 313 11:40:14 -500.942500 5.2161 BFGS: 314 11:40:14 -501.020291 5.0563 BFGS: 315 11:40:14 -501.097787 4.9006 BFGS: 316 11:40:15 -501.175024 4.7439 BFGS: 317 11:40:15 -501.251635 4.5898 BFGS: 318 11:40:15 -501.327850 4.4402 BFGS: 319 11:40:16 -501.403866 4.2930 BFGS: 320 11:40:16 -501.479837 4.3083 BFGS: 321 11:40:16 -501.555476 4.4118 BFGS: 322 11:40:16 -501.630931 4.5152 BFGS: 323 11:40:17 -501.706266 4.6177 BFGS: 324 11:40:17 -501.781503 4.7184 BFGS: 325 11:40:17 -501.856721 4.8151 BFGS: 326 11:40:17 -501.931930 4.9061 BFGS: 327 11:40:18 -502.007213 4.9878 BFGS: 328 11:40:18 -502.082586 5.0578 BFGS: 329 11:40:18 -502.158152 5.1110 BFGS: 330 11:40:18 -502.234046 5.1436 BFGS: 331 11:40:19 -502.310278 5.1488 BFGS: 332 11:40:19 -502.386919 5.1237 BFGS: 333 11:40:19 -502.464443 5.0606 BFGS: 334 11:40:19 -502.542856 4.9569 BFGS: 335 11:40:20 -502.622715 4.8001 BFGS: 336 11:40:20 -502.703842 4.5988 BFGS: 337 11:40:20 -502.784334 4.3475 BFGS: 338 11:40:21 -502.863514 4.0698 BFGS: 339 11:40:21 -502.941674 3.7500 BFGS: 340 11:40:21 -503.017295 3.4250 BFGS: 341 11:40:21 -503.090166 3.0750 BFGS: 342 11:40:22 -503.157903 2.7312 BFGS: 343 11:40:22 -503.220457 2.3653 BFGS: 344 11:40:22 -503.275318 2.0181 BFGS: 345 11:40:22 -503.323185 1.6614 BFGS: 346 11:40:23 -503.362423 1.6027 BFGS: 347 11:40:23 -503.394850 1.5924 BFGS: 348 11:40:23 -503.421919 1.4953 BFGS: 349 11:40:23 -503.445891 1.2526 BFGS: 350 11:40:24 -503.476085 0.8036 BFGS: 351 11:40:24 -503.496356 0.5031 BFGS: 352 11:40:24 -503.501298 0.2916 BFGS: 353 11:40:25 -503.502259 0.2820 BFGS: 354 11:40:25 -503.502883 0.2522 BFGS: 355 11:40:25 -503.503650 0.2083 BFGS: 356 11:40:25 -503.504137 0.2613 BFGS: 357 11:40:26 -503.504476 0.2382 BFGS: 358 11:40:26 -503.504821 0.2222 BFGS: 359 11:40:26 -503.505349 0.1701 BFGS: 360 11:40:26 -503.506138 0.1716 BFGS: 361 11:40:27 -503.507210 0.1805 BFGS: 362 11:40:27 -503.508295 0.2003 BFGS: 363 11:40:27 -503.508965 0.1331 BFGS: 364 11:40:28 -503.509185 0.0484 BFGS: 365 11:40:28 -503.509225 0.0320 BFGS: 366 11:40:28 -503.509234 0.0178 BFGS: 367 11:40:29 -503.509238 0.0058 BFGS: 368 11:40:29 -503.509239 0.0031 BFGS: 369 11:40:29 -503.509239 0.0021 BFGS: 370 11:40:29 -503.509239 0.0014 BFGS: 371 11:40:30 -503.509239 0.0010 BFGS: 372 11:40:30 -503.509239 0.0006 BFGS: 373 11:40:30 -503.509239 0.0004 BFGS: 374 11:40:30 -503.509240 0.0002 BFGS: 375 11:40:31 -503.509240 0.0002 BFGS: 376 11:40:31 -503.509240 0.0001 BFGS: 377 11:40:31 -503.509240 0.0000 BFGS: 378 11:40:31 -503.509240 0.0000 BFGS: 379 11:40:32 -503.509240 0.0000 BFGS: 380 11:40:32 -503.509240 0.0000 BFGS: 381 11:40:32 -503.509240 0.0000 BFGS: 382 11:40:32 -503.509240 0.0000 BFGS: 383 11:40:33 -503.509240 0.0000 BFGS: 384 11:40:33 -503.509240 0.0000 BFGS: 385 11:40:33 -503.509240 0.0000 BFGS: 386 11:40:34 -503.509240 0.0000 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