element(s): ['O', 'V'] AFLOW prototype label: A2B_mC24_12_2ij_gi Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1688', '0.64526437', '0.49912748', '89.0291', '0.26872479', '0.60142364', '0.20413335', '0.90356211', '0.8041682', '0.76490852', '0.52279849', '0.34920001', '0.24831374', '0.30046835'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0.39857636 0. 0.79586665] [0.09643789 0. 0.1958318 ] [0.65079999 0.24831374 0.69953165] [0. 0.26872479 0. ] [0.23509148 0. 0.47720151]] spacegroup = 12 cell = [[9.1688, 0, 0], [0, 5.9163, 0], [0.077545225108598, 0, 4.5757429667829]] ========================================= Step Time Energy fmax BFGS: 0 10:34:00 -135.986351 123.700884 BFGS: 1 10:34:01 -182.481030 54.880967 BFGS: 2 10:34:01 -189.999271 49.246481 BFGS: 3 10:34:01 -195.882149 47.543987 BFGS: 4 10:34:02 -201.342295 45.480846 BFGS: 5 10:34:02 -206.625152 43.734997 BFGS: 6 10:34:03 -211.752238 41.925031 BFGS: 7 10:34:03 -216.409550 39.620585 BFGS: 8 10:34:03 -221.097058 38.740702 BFGS: 9 10:34:04 -225.437061 37.216209 BFGS: 10 10:34:04 -229.692718 35.827242 BFGS: 11 10:34:04 -233.958813 34.460146 BFGS: 12 10:34:05 -238.212302 33.094439 BFGS: 13 10:34:05 -242.384905 31.753480 BFGS: 14 10:34:05 -246.431236 30.422611 BFGS: 15 10:34:06 -250.344974 29.104098 BFGS: 16 10:34:06 -254.132075 27.784586 BFGS: 17 10:34:07 -257.811607 26.470580 BFGS: 18 10:34:07 -261.405382 25.138414 BFGS: 19 10:34:07 -264.946555 23.792777 BFGS: 20 10:34:08 -268.458894 22.423892 BFGS: 21 10:34:08 -271.961307 21.032760 BFGS: 22 10:34:08 -275.463688 19.611003 BFGS: 23 10:34:09 -278.955052 18.160378 BFGS: 24 10:34:09 -282.417701 16.685668 BFGS: 25 10:34:09 -285.835082 15.190106 BFGS: 26 10:34:10 -289.179083 13.685759 BFGS: 27 10:34:10 -292.425995 12.179615 BFGS: 28 10:34:11 -295.555594 11.766243 BFGS: 29 10:34:11 -298.547837 11.757203 BFGS: 30 10:34:11 -301.386916 11.669914 BFGS: 31 10:34:12 -304.066343 11.508638 BFGS: 32 10:34:12 -306.582073 11.299661 BFGS: 33 10:34:12 -308.932483 11.042878 BFGS: 34 10:34:13 -311.122244 10.750234 BFGS: 35 10:34:13 -313.161417 10.441157 BFGS: 36 10:34:13 -315.058256 10.117832 BFGS: 37 10:34:14 -316.827571 9.794333 BFGS: 38 10:34:14 -318.486860 9.490617 BFGS: 39 10:34:14 -320.054795 9.205671 BFGS: 40 10:34:15 -321.550829 9.419731 BFGS: 41 10:34:15 -322.996067 10.076428 BFGS: 42 10:34:15 -324.412535 10.687920 BFGS: 43 10:34:16 -325.820138 11.265009 BFGS: 44 10:34:16 -327.179672 11.784771 BFGS: 45 10:34:17 -328.478242 12.242554 BFGS: 46 10:34:17 -329.743344 12.650156 BFGS: 47 10:34:17 -330.991281 13.006034 BFGS: 48 10:34:18 -332.235198 13.320265 BFGS: 49 10:34:18 -333.482519 13.593606 BFGS: 50 10:34:19 -334.733450 13.830237 BFGS: 51 10:34:19 -335.982040 14.013792 BFGS: 52 10:34:19 -337.215178 14.278379 BFGS: 53 10:34:20 -338.410172 14.841678 BFGS: 54 10:34:20 -339.545468 15.364859 BFGS: 55 10:34:21 -340.614697 15.847940 BFGS: 56 10:34:21 -341.628771 16.290603 BFGS: 57 10:34:22 -342.608963 16.693000 BFGS: 58 10:34:22 -343.576008 17.054965 BFGS: 59 10:34:22 -344.543307 17.370560 BFGS: 60 10:34:23 -345.520410 17.645906 BFGS: 61 10:34:23 -346.511272 17.877641 BFGS: 62 10:34:24 -347.518484 18.065499 BFGS: 63 10:34:24 -348.542941 18.206498 BFGS: 64 10:34:25 -349.582032 18.299581 BFGS: 65 10:34:25 -350.675088 18.349025 BFGS: 66 10:34:25 -351.899063 18.354809 BFGS: 67 10:34:26 -353.394496 18.318522 BFGS: 68 10:34:26 -355.421292 18.236006 BFGS: 69 10:34:27 -358.453636 18.124572 BFGS: 70 10:34:27 -362.187318 18.001647 BFGS: 71 10:34:27 -366.458749 17.888254 BFGS: 72 10:34:28 -370.031253 17.806002 BFGS: 73 10:34:28 -371.196144 17.634854 BFGS: 74 10:34:29 -372.767046 17.412128 BFGS: 75 10:34:29 -374.187148 17.198109 BFGS: 76 10:34:30 -375.589819 16.999560 BFGS: 77 10:34:30 -376.964003 16.811676 BFGS: 78 10:34:31 -378.319865 16.636822 BFGS: 79 10:34:31 -379.664367 16.475278 BFGS: 80 10:34:32 -381.003146 16.316088 BFGS: 81 10:34:32 -382.342227 16.272993 BFGS: 82 10:34:33 -383.686092 16.313768 BFGS: 83 10:34:33 -385.037834 16.363221 BFGS: 84 10:34:34 -386.400362 16.423833 BFGS: 85 10:34:34 -387.773229 16.498299 BFGS: 86 10:34:35 -389.156437 16.576869 BFGS: 87 10:34:35 -390.546577 16.656051 BFGS: 88 10:34:36 -391.938658 16.732149 BFGS: 89 10:34:36 -393.325398 17.031840 BFGS: 90 10:34:37 -394.699141 17.893197 BFGS: 91 10:34:37 -396.047671 18.596945 BFGS: 92 10:34:38 -397.364150 19.112567 BFGS: 93 10:34:38 -398.643660 19.460719 BFGS: 94 10:34:39 -399.883538 19.656249 BFGS: 95 10:34:39 -401.086884 19.748494 BFGS: 96 10:34:40 -402.255588 19.779260 BFGS: 97 10:34:40 -403.395134 19.767661 BFGS: 98 10:34:40 -404.508881 19.739538 BFGS: 99 10:34:41 -405.601704 19.702513 BFGS: 100 10:34:41 -406.676751 19.666344 BFGS: 101 10:34:42 -407.738456 19.629282 BFGS: 102 10:34:42 -408.789963 19.597975 BFGS: 103 10:34:43 -409.833377 19.570231 BFGS: 104 10:34:43 -410.870423 19.541723 BFGS: 105 10:34:44 -411.903142 19.520255 BFGS: 106 10:34:44 -412.932574 19.499699 BFGS: 107 10:34:45 -413.959621 19.483077 BFGS: 108 10:34:45 -414.985623 19.465848 BFGS: 109 10:34:46 -416.011095 19.449491 BFGS: 110 10:34:46 -417.037315 19.435952 BFGS: 111 10:34:47 -418.062797 19.422326 BFGS: 112 10:34:47 -419.089189 19.410762 BFGS: 113 10:34:48 -420.115872 19.405067 BFGS: 114 10:34:48 -421.146408 19.387533 BFGS: 115 10:34:49 -422.175284 19.384343 BFGS: 116 10:34:49 -423.206371 19.363565 BFGS: 117 10:34:50 -424.234119 19.363625 BFGS: 118 10:34:50 -425.264431 19.333659 BFGS: 119 10:34:51 -426.288206 19.340028 BFGS: 120 10:34:51 -427.314414 19.302033 BFGS: 121 10:34:52 -428.329790 19.314513 BFGS: 122 10:34:52 -429.346888 19.264550 BFGS: 123 10:34:53 -430.349342 19.277150 BFGS: 124 10:34:53 -431.353038 19.217524 BFGS: 125 10:34:53 -432.337789 19.225755 BFGS: 126 10:34:54 -433.319808 19.156444 BFGS: 127 10:34:54 -434.281015 19.151223 BFGS: 128 10:34:55 -435.235431 19.076776 BFGS: 129 10:34:55 -436.170691 19.040298 BFGS: 130 10:34:56 -437.093503 18.965375 BFGS: 131 10:34:56 -437.999650 18.910728 BFGS: 132 10:34:56 -438.893636 18.823725 BFGS: 133 10:34:57 -439.772591 18.753147 BFGS: 134 10:34:57 -440.641685 18.645199 BFGS: 135 10:34:58 -441.496491 18.543175 BFGS: 136 10:34:58 -442.341293 18.416762 BFGS: 137 10:34:59 -443.174533 18.291837 BFGS: 138 10:34:59 -443.998283 18.137029 BFGS: 139 10:35:00 -444.810598 17.980927 BFGS: 140 10:35:00 -445.615877 17.794472 BFGS: 141 10:35:00 -446.409166 17.614273 BFGS: 142 10:35:01 -447.196581 17.385139 BFGS: 143 10:35:01 -447.973154 17.168514 BFGS: 144 10:35:02 -448.744044 16.895105 BFGS: 145 10:35:02 -449.504528 16.630796 BFGS: 146 10:35:03 -450.259848 16.304062 BFGS: 147 10:35:03 -451.004591 15.984547 BFGS: 148 10:35:03 -451.742714 15.863523 BFGS: 149 10:35:04 -452.471672 16.008743 BFGS: 150 10:35:04 -453.194914 16.171766 BFGS: 151 10:35:05 -453.909184 16.310209 BFGS: 152 10:35:05 -454.617803 16.464149 BFGS: 153 10:35:05 -455.318622 16.601846 BFGS: 154 10:35:06 -456.013424 16.758107 BFGS: 155 10:35:06 -456.701719 16.899723 BFGS: 156 10:35:07 -457.386110 17.057325 BFGS: 157 10:35:07 -458.066539 17.210435 BFGS: 158 10:35:08 -458.745166 17.380926 BFGS: 159 10:35:08 -459.422633 17.553084 BFGS: 160 10:35:08 -460.101241 17.744618 BFGS: 161 10:35:09 -460.781971 17.941573 BFGS: 162 10:35:09 -461.465852 18.160791 BFGS: 163 10:35:10 -462.155503 18.389262 BFGS: 164 10:35:10 -462.852112 18.637147 BFGS: 165 10:35:11 -463.558093 18.894532 BFGS: 166 10:35:11 -464.272750 19.172740 BFGS: 167 10:35:11 -464.999392 19.462777 BFGS: 168 10:35:12 -465.736959 19.766673 BFGS: 169 10:35:12 -466.486271 20.076644 BFGS: 170 10:35:13 -467.247968 20.399272 BFGS: 171 10:35:13 -468.022305 20.728516 BFGS: 172 10:35:14 -468.809104 21.072136 BFGS: 173 10:35:14 -469.609171 21.421363 BFGS: 174 10:35:15 -470.422004 21.778757 BFGS: 175 10:35:15 -471.244989 22.137398 BFGS: 176 10:35:16 -472.079086 22.508212 BFGS: 177 10:35:16 -472.922259 22.876772 BFGS: 178 10:35:17 -473.773442 23.254138 BFGS: 179 10:35:17 -474.630704 23.630652 BFGS: 180 10:35:17 -475.490980 24.009853 BFGS: 181 10:35:18 -476.353476 24.387135 BFGS: 182 10:35:18 -477.217850 24.766258 BFGS: 183 10:35:19 -478.081775 25.138241 BFGS: 184 10:35:19 -478.942008 25.511804 BFGS: 185 10:35:20 -479.796861 25.878538 BFGS: 186 10:35:20 -480.645510 26.241818 BFGS: 187 10:35:21 -481.489903 26.595955 BFGS: 188 10:35:21 -482.324386 26.940263 BFGS: 189 10:35:22 -483.151035 27.275599 BFGS: 190 10:35:22 -483.969362 27.598418 BFGS: 191 10:35:22 -484.779575 27.907474 BFGS: 192 10:35:23 -485.580923 28.197858 BFGS: 193 10:35:23 -486.374930 28.468606 BFGS: 194 10:35:24 -487.162045 28.718867 BFGS: 195 10:35:24 -487.940893 28.943674 BFGS: 196 10:35:25 -488.712866 29.141780 BFGS: 197 10:35:25 -489.476870 29.308867 BFGS: 198 10:35:26 -490.235673 29.442694 BFGS: 199 10:35:26 -490.988297 29.536412 BFGS: 200 10:35:26 -491.732249 29.587692 BFGS: 201 10:35:27 -492.471457 29.596096 BFGS: 202 10:35:27 -493.204718 29.548243 BFGS: 203 10:35:28 -493.933451 29.446054 BFGS: 204 10:35:28 -494.657307 29.279342 BFGS: 205 10:35:29 -495.372082 29.057647 BFGS: 206 10:35:29 -496.087238 28.772103 BFGS: 207 10:35:30 -496.796482 28.409763 BFGS: 208 10:35:30 -497.507440 27.971996 BFGS: 209 10:35:31 -498.220283 27.451992 BFGS: 210 10:35:31 -498.936414 26.848061 BFGS: 211 10:35:32 -499.662468 26.157431 BFGS: 212 10:35:32 -500.400804 25.376069 BFGS: 213 10:35:33 -501.160498 24.508237 BFGS: 214 10:35:33 -501.942161 23.555179 BFGS: 215 10:35:34 -502.758589 23.172734 BFGS: 216 10:35:35 -503.622263 23.601431 BFGS: 217 10:35:35 -504.547088 24.064560 BFGS: 218 10:35:36 -505.538369 24.501377 BFGS: 219 10:35:36 -506.586233 24.976695 BFGS: 220 10:35:37 -507.610699 25.378783 BFGS: 221 10:35:37 -508.618479 25.761965 BFGS: 222 10:35:38 -509.614525 26.066300 BFGS: 223 10:35:39 -510.604649 26.360676 BFGS: 224 10:35:39 -511.588769 26.562024 BFGS: 225 10:35:40 -512.573116 26.752448 BFGS: 226 10:35:40 -513.557281 26.874703 BFGS: 227 10:35:41 -514.542296 26.985762 BFGS: 228 10:35:41 -515.528621 27.027116 BFGS: 229 10:35:42 -516.515539 27.072778 BFGS: 230 10:35:42 -517.510267 27.053478 BFGS: 231 10:35:43 -518.506778 27.054026 BFGS: 232 10:35:44 -519.511173 26.959666 BFGS: 233 10:35:44 -520.517318 26.910816 BFGS: 234 10:35:45 -521.533688 26.741306 BFGS: 235 10:35:46 -522.549665 26.642897 BFGS: 236 10:35:46 -523.579958 26.369521 BFGS: 237 10:35:47 -524.600619 26.186545 BFGS: 238 10:35:47 -525.636740 25.770570 BFGS: 239 10:35:48 -526.649128 25.443980 BFGS: 240 10:35:49 -527.675696 24.848181 BFGS: 241 10:35:49 -528.661254 24.313274 BFGS: 242 10:35:50 -529.651450 23.517815 BFGS: 243 10:35:51 -530.591871 22.743036 BFGS: 244 10:35:51 -531.522480 21.782302 BFGS: 245 10:35:52 -532.406489 20.804549 BFGS: 246 10:35:52 -533.273421 19.723839 BFGS: 247 10:35:53 -534.101798 18.648013 BFGS: 248 10:35:54 -534.909795 17.519574 BFGS: 249 10:35:54 -535.685856 16.380886 BFGS: 250 10:35:55 -536.442767 15.235078 BFGS: 251 10:35:56 -537.173476 14.095427 BFGS: 252 10:35:57 -537.887774 12.960645 BFGS: 253 10:35:57 -538.581191 11.836709 BFGS: 254 10:35:58 -539.260933 10.728967 BFGS: 255 10:35:58 -539.924816 10.192736 BFGS: 256 10:35:59 -540.577852 10.001215 BFGS: 257 10:36:00 -541.218742 9.812564 BFGS: 258 10:36:00 -541.851959 9.615976 BFGS: 259 10:36:01 -542.475036 9.419535 BFGS: 260 10:36:01 -543.091840 9.221790 BFGS: 261 10:36:02 -543.701196 9.021749 BFGS: 262 10:36:03 -544.306861 9.108332 BFGS: 263 10:36:03 -544.907419 9.226941 BFGS: 264 10:36:04 -545.505459 9.359426 BFGS: 265 10:36:04 -546.095910 9.501390 BFGS: 266 10:36:05 -546.674396 9.632804 BFGS: 267 10:36:05 -547.245026 9.789433 BFGS: 268 10:36:06 -547.807089 9.917521 BFGS: 269 10:36:06 -548.364243 10.090090 BFGS: 270 10:36:07 -548.910895 10.213493 BFGS: 271 10:36:07 -549.454929 10.399994 BFGS: 272 10:36:08 -549.991158 10.517513 BFGS: 273 10:36:08 -550.525630 10.842667 BFGS: 274 10:36:09 -551.052685 11.469695 BFGS: 275 10:36:09 -551.579066 12.012420 BFGS: 276 10:36:10 -552.100379 12.654862 BFGS: 277 10:36:10 -552.621172 13.210051 BFGS: 278 10:36:11 -553.138350 13.858783 BFGS: 279 10:36:11 -553.655464 14.418514 BFGS: 280 10:36:12 -554.170265 15.070379 BFGS: 281 10:36:12 -554.684646 15.981784 BFGS: 282 10:36:13 -555.197948 16.864154 BFGS: 283 10:36:13 -555.711778 17.772454 BFGS: 284 10:36:14 -556.225089 18.655178 BFGS: 285 10:36:14 -556.739362 19.553316 BFGS: 286 10:36:15 -557.252403 20.415882 BFGS: 287 10:36:15 -557.766541 21.297991 BFGS: 288 10:36:16 -558.280965 22.161636 BFGS: 289 10:36:17 -558.796778 23.035787 BFGS: 290 10:36:17 -559.311949 23.872307 BFGS: 291 10:36:18 -559.827190 24.723258 BFGS: 292 10:36:18 -560.342521 25.555434 BFGS: 293 10:36:19 -560.859160 26.400156 BFGS: 294 10:36:19 -561.375975 27.227512 BFGS: 295 10:36:20 -561.893445 28.063419 BFGS: 296 10:36:21 -562.410793 28.877867 BFGS: 297 10:36:21 -562.929194 29.698066 BFGS: 298 10:36:22 -563.446159 30.484465 BFGS: 299 10:36:22 -563.963179 31.270739 BFGS: 300 10:36:23 -564.481501 32.062038 BFGS: 301 10:36:23 -565.000290 32.833043 BFGS: 302 10:36:24 -565.518735 33.576240 BFGS: 303 10:36:24 -566.038616 34.322080 BFGS: 304 10:36:25 -566.558914 35.054951 BFGS: 305 10:36:26 -567.080665 35.777477 BFGS: 306 10:36:26 -567.603042 36.478640 BFGS: 307 10:36:27 -568.127343 37.163283 BFGS: 308 10:36:27 -568.654462 37.831608 BFGS: 309 10:36:28 -569.183462 38.478621 BFGS: 310 10:36:28 -569.715541 39.107314 BFGS: 311 10:36:29 -570.251082 39.709506 BFGS: 312 10:36:30 -570.788768 40.278428 BFGS: 313 10:36:30 -571.331836 40.831241 BFGS: 314 10:36:31 -571.879324 41.346491 BFGS: 315 10:36:31 -572.431550 41.830502 BFGS: 316 10:36:32 -572.989712 42.283395 BFGS: 317 10:36:32 -573.554451 42.702631 BFGS: 318 10:36:33 -574.124530 43.074831 BFGS: 319 10:36:34 -574.702420 43.414940 BFGS: 320 10:36:34 -575.286621 43.704252 BFGS: 321 10:36:35 -575.879169 43.954633 BFGS: 322 10:36:35 -576.479739 44.153848 BFGS: 323 10:36:36 -577.089232 44.303397 BFGS: 324 10:36:36 -577.705816 44.391783 BFGS: 325 10:36:37 -578.332025 44.431840 BFGS: 326 10:36:37 -578.965863 44.403211 BFGS: 327 10:36:38 -579.609796 44.317820 BFGS: 328 10:36:38 -580.262656 44.161012 BFGS: 329 10:36:39 -580.924139 43.933618 BFGS: 330 10:36:40 -581.595197 43.635328 BFGS: 331 10:36:40 -582.276212 43.256160 BFGS: 332 10:36:41 -582.966047 42.793372 BFGS: 333 10:36:41 -583.665740 42.244005 BFGS: 334 10:36:42 -584.374924 41.598600 BFGS: 335 10:36:42 -585.092858 40.851188 BFGS: 336 10:36:43 -585.819448 40.006825 BFGS: 337 10:36:43 -586.554329 39.032330 BFGS: 338 10:36:44 -587.300345 37.932178 BFGS: 339 10:36:44 -588.052583 36.681256 BFGS: 340 10:36:45 -588.817709 35.278426 BFGS: 341 10:36:45 -589.593426 33.685104 BFGS: 342 10:36:46 -590.382104 31.875278 BFGS: 343 10:36:46 -591.186366 29.796297 BFGS: 344 10:36:47 -592.009669 27.366261 BFGS: 345 10:36:47 -592.862033 24.458690 BFGS: 346 10:36:48 -593.756053 20.779995 BFGS: 347 10:36:48 -594.645768 16.096890 BFGS: 348 10:36:49 -595.324671 11.313355 BFGS: 349 10:36:49 -595.873426 7.799997 BFGS: 350 10:36:50 -596.178281 7.868206 BFGS: 351 10:36:50 -596.405580 7.924505 BFGS: 352 10:36:51 -596.607907 7.935091 BFGS: 353 10:36:51 -596.798665 7.924058 BFGS: 354 10:36:52 -596.979600 7.899297 BFGS: 355 10:36:52 -597.152851 7.859800 BFGS: 356 10:36:53 -597.317468 7.814155 BFGS: 357 10:36:53 -597.474403 7.763435 BFGS: 358 10:36:54 -597.623556 7.707435 BFGS: 359 10:36:55 -597.765687 7.645498 BFGS: 360 10:36:55 -597.902098 7.588554 BFGS: 361 10:36:56 -598.034535 7.526588 BFGS: 362 10:36:56 -598.165078 7.466363 BFGS: 363 10:36:57 -598.295852 7.405750 BFGS: 364 10:36:57 -598.430114 7.349713 BFGS: 365 10:36:58 -598.570860 7.299647 BFGS: 366 10:36:58 -598.719162 7.251349 BFGS: 367 10:36:59 -598.878343 7.215239 BFGS: 368 10:36:59 -599.049309 7.181306 BFGS: 369 10:37:00 -599.233798 7.153985 BFGS: 370 10:37:01 -599.432805 7.136881 BFGS: 371 10:37:01 -599.646559 7.128483 BFGS: 372 10:37:02 -599.873772 7.127257 BFGS: 373 10:37:02 -600.115821 7.224651 BFGS: 374 10:37:03 -600.372038 7.595240 BFGS: 375 10:37:03 -600.642680 7.979294 BFGS: 376 10:37:04 -600.925776 8.330186 BFGS: 377 10:37:05 -601.211578 8.671001 BFGS: 378 10:37:05 -601.500963 8.978885 BFGS: 379 10:37:06 -601.793534 9.275050 BFGS: 380 10:37:06 -602.089514 9.545014 BFGS: 381 10:37:07 -602.389086 9.807762 BFGS: 382 10:37:07 -602.692257 10.046422 BFGS: 383 10:37:08 -602.998899 10.278573 BFGS: 384 10:37:08 -603.308948 10.493148 BFGS: 385 10:37:09 -603.622185 10.702697 BFGS: 386 10:37:09 -603.938865 10.893279 BFGS: 387 10:37:10 -604.258798 11.079382 BFGS: 388 10:37:10 -604.581909 11.247694 BFGS: 389 10:37:11 -604.907995 11.416609 BFGS: 390 10:37:11 -605.236727 11.572760 BFGS: 391 10:37:12 -605.568411 11.724581 BFGS: 392 10:37:12 -605.902911 11.862364 BFGS: 393 10:37:13 -606.240058 12.000757 BFGS: 394 10:37:13 -606.579536 12.119967 BFGS: 395 10:37:14 -606.921368 12.248595 BFGS: 396 10:37:14 -607.265544 12.354406 BFGS: 397 10:37:15 -607.611899 12.474629 BFGS: 398 10:37:15 -607.960479 12.567634 BFGS: 399 10:37:16 -608.311231 12.678803 BFGS: 400 10:37:16 -608.663900 12.764063 BFGS: 401 10:37:17 -609.018235 12.869393 BFGS: 402 10:37:17 -609.374249 12.944151 BFGS: 403 10:37:18 -609.732268 13.035167 BFGS: 404 10:37:18 -610.091512 13.105144 BFGS: 405 10:37:19 -610.452590 13.191731 BFGS: 406 10:37:20 -610.814981 13.257117 BFGS: 407 10:37:20 -611.178686 13.331716 BFGS: 408 10:37:21 -611.543780 13.398746 BFGS: 409 10:37:21 -611.909965 13.457848 BFGS: 410 10:37:22 -612.277146 13.515110 BFGS: 411 10:37:22 -612.645260 13.567177 BFGS: 412 10:37:23 -613.014456 13.619861 BFGS: 413 10:37:23 -613.384007 13.665647 BFGS: 414 10:37:24 -613.754537 13.709913 BFGS: 415 10:37:24 -614.125314 13.747116 BFGS: 416 10:37:25 -614.496731 13.783320 BFGS: 417 10:37:25 -614.868673 13.814264 BFGS: 418 10:37:26 -615.241086 13.844788 BFGS: 419 10:37:27 -615.613876 13.866251 BFGS: 420 10:37:27 -615.987026 13.887283 BFGS: 421 10:37:28 -616.360428 13.903402 BFGS: 422 10:37:28 -616.733614 13.917249 BFGS: 423 10:37:29 -617.107080 13.929250 BFGS: 424 10:37:29 -617.480314 13.936461 BFGS: 425 10:37:30 -617.853436 13.940471 BFGS: 426 10:37:31 -618.226426 13.938930 BFGS: 427 10:37:31 -618.599165 13.934610 BFGS: 428 10:37:32 -618.971540 13.924981 BFGS: 429 10:37:32 -619.343447 13.912249 BFGS: 430 10:37:33 -619.714772 13.894362 BFGS: 431 10:37:34 -620.085409 13.873147 BFGS: 432 10:37:34 -620.455241 13.846904 BFGS: 433 10:37:35 -620.824153 13.817164 BFGS: 434 10:37:35 -621.192102 13.780266 BFGS: 435 10:37:36 -621.558943 13.740999 BFGS: 436 10:37:37 -621.924491 13.702097 BFGS: 437 10:37:37 -622.288455 13.655177 BFGS: 438 10:37:38 -622.650788 13.610884 BFGS: 439 10:37:39 -623.011828 13.555621 BFGS: 440 10:37:39 -623.370676 13.500741 BFGS: 441 10:37:40 -623.727651 13.438759 BFGS: 442 10:37:41 -624.082532 13.376060 BFGS: 443 10:37:41 -624.435137 13.307128 BFGS: 444 10:37:42 -624.785649 13.233440 BFGS: 445 10:37:43 -625.134148 13.157780 BFGS: 446 10:37:43 -625.479698 13.078339 BFGS: 447 10:37:44 -625.822486 12.994990 BFGS: 448 10:37:45 -626.162694 12.907651 BFGS: 449 10:37:45 -626.499840 12.812555 BFGS: 450 10:37:46 -626.834223 12.719630 BFGS: 451 10:37:47 -627.164904 12.631973 BFGS: 452 10:37:47 -627.492162 12.536336 BFGS: 453 10:37:48 -627.815949 12.441059 BFGS: 454 10:37:49 -628.136402 12.342087 BFGS: 455 10:37:49 -628.453406 12.242312 BFGS: 456 10:37:50 -628.766714 12.135192 BFGS: 457 10:37:51 -629.076157 12.038911 BFGS: 458 10:37:51 -629.381525 12.019052 BFGS: 459 10:37:52 -629.683161 12.065607 BFGS: 460 10:37:53 -629.980898 12.114338 BFGS: 461 10:37:53 -630.274982 12.162601 BFGS: 462 10:37:54 -630.565305 12.209457 BFGS: 463 10:37:55 -630.851784 12.256129 BFGS: 464 10:37:55 -631.134724 12.300994 BFGS: 465 10:37:56 -631.414560 12.347694 BFGS: 466 10:37:57 -631.690987 12.388698 BFGS: 467 10:37:57 -631.964443 12.431374 BFGS: 468 10:37:58 -632.235394 12.470461 BFGS: 469 10:37:58 -632.504204 12.506413 BFGS: 470 10:37:59 -632.771275 12.539034 BFGS: 471 10:38:00 -633.037090 12.567943 BFGS: 472 10:38:00 -633.302275 12.590570 BFGS: 473 10:38:01 -633.566697 12.614787 BFGS: 474 10:38:02 -633.831738 12.629370 BFGS: 475 10:38:02 -634.097689 12.636297 BFGS: 476 10:38:03 -634.365106 12.638481 BFGS: 477 10:38:04 -634.635116 12.632228 BFGS: 478 10:38:04 -634.908362 12.616361 BFGS: 479 10:38:05 -635.185145 12.588950 BFGS: 480 10:38:06 -635.466474 12.550951 BFGS: 481 10:38:06 -635.752470 12.499409 BFGS: 482 10:38:07 -636.043967 12.436113 BFGS: 483 10:38:07 -636.341665 12.358013 BFGS: 484 10:38:08 -636.646007 12.262077 BFGS: 485 10:38:09 -636.957474 12.143586 BFGS: 486 10:38:09 -637.275810 12.012300 BFGS: 487 10:38:10 -637.602102 11.857140 BFGS: 488 10:38:11 -637.936332 11.730336 BFGS: 489 10:38:11 -638.279078 11.833105 BFGS: 490 10:38:12 -638.630870 11.932450 BFGS: 491 10:38:13 -638.989113 12.026355 BFGS: 492 10:38:14 -639.344924 12.108876 BFGS: 493 10:38:14 -639.698110 12.180225 BFGS: 494 10:38:15 -640.049999 12.232799 BFGS: 495 10:38:16 -640.401392 12.271087 BFGS: 496 10:38:17 -640.752227 12.281855 BFGS: 497 10:38:17 -641.103113 12.271499 BFGS: 498 10:38:18 -641.456731 12.231707 BFGS: 499 10:38:19 -641.815351 12.157598 BFGS: 500 10:38:19 -642.179280 12.045878 BFGS: 501 10:38:20 -642.552554 11.886349 BFGS: 502 10:38:21 -642.939279 11.668336 BFGS: 503 10:38:21 -643.344636 11.382068 BFGS: 504 10:38:22 -643.769654 11.005397 BFGS: 505 10:38:23 -644.223246 11.306238 BFGS: 506 10:38:23 -644.707677 11.708678 BFGS: 507 10:38:24 -645.225725 12.082937 BFGS: 508 10:38:25 -645.776338 12.412993 BFGS: 509 10:38:25 -646.350411 12.653788 BFGS: 510 10:38:26 -646.937679 12.798332 BFGS: 511 10:38:27 -647.530114 12.825142 BFGS: 512 10:38:28 -648.121866 12.724632 BFGS: 513 10:38:28 -648.708304 12.490034 BFGS: 514 10:38:29 -649.285899 12.111491 BFGS: 515 10:38:30 -649.856273 11.574113 BFGS: 516 10:38:30 -650.416836 10.860057 BFGS: 517 10:38:31 -650.975269 9.930241 BFGS: 518 10:38:32 -651.539401 8.730887 BFGS: 519 10:38:32 -652.014384 7.703286 BFGS: 520 10:38:33 -652.433806 7.457377 BFGS: 521 10:38:33 -652.828909 7.135498 BFGS: 522 10:38:34 -653.213648 6.760906 BFGS: 523 10:38:35 -653.592524 6.335950 BFGS: 524 10:38:35 -653.966102 6.099549 BFGS: 525 10:38:36 -654.330428 6.138231 BFGS: 526 10:38:36 -654.681182 6.067235 BFGS: 527 10:38:37 -655.010804 5.885340 BFGS: 528 10:38:37 -655.311671 5.597046 BFGS: 529 10:38:38 -655.578810 5.199389 BFGS: 530 10:38:39 -655.799380 4.653854 BFGS: 531 10:38:39 -655.955744 3.961673 BFGS: 532 10:38:40 -656.042864 4.265930 BFGS: 533 10:38:40 -656.133785 4.477873 BFGS: 534 10:38:41 -656.218711 4.489695 BFGS: 535 10:38:42 -656.302629 4.404377 BFGS: 536 10:38:42 -656.384631 4.373003 BFGS: 537 10:38:43 -656.463360 4.302745 BFGS: 538 10:38:44 -656.539111 4.199301 BFGS: 539 10:38:44 -656.613849 4.290283 BFGS: 540 10:38:45 -656.691266 4.633001 BFGS: 541 10:38:46 -656.774641 4.917037 BFGS: 542 10:38:46 -656.866187 5.119080 BFGS: 543 10:38:47 -656.966839 5.222016 BFGS: 544 10:38:48 -657.076354 5.223241 BFGS: 545 10:38:48 -657.193784 5.111021 BFGS: 546 10:38:49 -657.317393 4.877058 BFGS: 547 10:38:49 -657.444929 4.509813 BFGS: 548 10:38:50 -657.569136 4.001777 BFGS: 549 10:38:51 -657.683977 3.346033 BFGS: 550 10:38:51 -657.782976 2.557002 BFGS: 551 10:38:52 -657.853541 1.617004 BFGS: 552 10:38:53 -657.872283 1.188408 BFGS: 553 10:38:53 -657.886737 1.099854 BFGS: 554 10:38:54 -657.898857 1.078704 BFGS: 555 10:38:55 -657.907709 1.042191 BFGS: 556 10:38:56 -657.919636 0.966329 BFGS: 557 10:38:57 -657.933274 0.825918 BFGS: 558 10:38:58 -657.943022 0.602463 BFGS: 559 10:38:58 -657.946467 0.390882 BFGS: 560 10:38:59 -657.947472 0.261583 BFGS: 561 10:39:00 -657.947976 0.171467 BFGS: 562 10:39:01 -657.948305 0.107194 BFGS: 563 10:39:01 -657.948522 0.071947 BFGS: 564 10:39:02 -657.948638 0.065831 BFGS: 565 10:39:03 -657.948808 0.040615 BFGS: 566 10:39:04 -657.948871 0.018862 BFGS: 567 10:39:04 -657.948891 0.009066 BFGS: 568 10:39:05 -657.948893 0.005985 BFGS: 569 10:39:06 -657.948893 0.003026 BFGS: 570 10:39:07 -657.948893 0.000719 BFGS: 571 10:39:07 -657.948893 0.000184 BFGS: 572 10:39:08 -657.948893 0.000040 BFGS: 573 10:39:09 -657.948893 0.000020 BFGS: 574 10:39:10 -657.948893 0.000005 BFGS: 575 10:39:10 -657.948893 0.000001 BFGS: 576 10:39:11 -657.948893 0.000000 BFGS: 577 10:39:12 -657.948893 0.000000 BFGS: 578 10:39:12 -657.948893 0.000000 BFGS: 579 10:39:13 -657.948893 0.000000 BFGS: 580 10:39:14 -657.948893 0.000000 BFGS: 581 10:39:15 -657.948893 0.000000 BFGS: 582 10:39:15 -657.948893 0.000000 BFGS: 583 10:39:16 -657.948893 0.000000 Minimization converged after 583 steps. Maximum force component: 8.650254772272744e-09 eV/Angstrom Maximum stress component: 1.739517904177483e-10 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 = [[1.66974746e-01 3.56730534e-32 8.02988976e-01] [8.33025254e-01 1.25904894e-32 1.97011024e-01] [6.66974746e-01 5.00000000e-01 8.02988976e-01] [3.33025254e-01 5.00000000e-01 1.97011024e-01] [1.21322375e-02 1.62627155e-32 3.51739977e-01] [9.87867762e-01 3.98698832e-32 6.48260023e-01] [5.12132238e-01 5.00000000e-01 3.51739977e-01] [4.87867762e-01 5.00000000e-01 6.48260023e-01] [5.90821809e-01 3.42385557e-01 5.69525641e-01] [4.09178191e-01 3.42385557e-01 4.30474359e-01] [9.08218085e-02 8.42385557e-01 5.69525641e-01] [9.09178191e-01 8.42385557e-01 4.30474359e-01] [4.09178191e-01 6.57614443e-01 4.30474359e-01] [5.90821809e-01 6.57614443e-01 5.69525641e-01] [9.09178191e-01 1.57614443e-01 4.30474359e-01] [9.08218085e-02 1.57614443e-01 5.69525641e-01] [1.00000000e+00 2.58925232e-01 5.82317512e-16] [5.00000000e-01 7.58925232e-01 5.77867502e-16] [1.00000000e+00 7.41074768e-01 5.82317512e-16] [5.00000000e-01 2.41074768e-01 5.70733335e-16] [3.01020666e-01 6.29524471e-33 3.92857160e-01] [6.98979334e-01 1.36396969e-32 6.07142840e-01] [8.01020666e-01 5.00000000e-01 3.92857160e-01] [1.98979334e-01 5.00000000e-01 6.07142840e-01]] cellpar = Cell([[7.500303130332425, -3.424508089552667e-17, -0.3318865715312368], [4.683008965028208e-17, 5.87393447097698, -1.0747971530837813e-16], [-1.0194834550948606, -6.964619863753182e-17, 3.935625925866547]]) forces = [[-1.56460649e-09 5.93185956e-27 1.32688405e-10] [ 1.56460649e-09 -5.93185956e-27 -1.32688405e-10] [-1.56460649e-09 5.93185956e-27 1.32688405e-10] [ 1.56460649e-09 -5.93185956e-27 -1.32688405e-10] [ 6.83705976e-10 -8.75484470e-26 4.39046174e-09] [-6.83705976e-10 8.75484470e-26 -4.39046174e-09] [ 6.83705976e-10 -8.75484470e-26 4.39046174e-09] [-6.83705976e-10 8.75484470e-26 -4.39046174e-09] [ 1.59401797e-09 -2.95652007e-09 1.62652252e-09] [-1.59401797e-09 -2.95652007e-09 -1.62652252e-09] [ 1.59401797e-09 -2.95652007e-09 1.62652252e-09] [-1.59401797e-09 -2.95652007e-09 -1.62652252e-09] [-1.59401797e-09 2.95652007e-09 -1.62652252e-09] [ 1.59401797e-09 2.95652007e-09 1.62652252e-09] [-1.59401797e-09 2.95652007e-09 -1.62652252e-09] [ 1.59401797e-09 2.95652007e-09 1.62652252e-09] [ 4.12311892e-26 5.17166005e-09 -9.46296818e-26] [ 4.12311892e-26 5.17166005e-09 -9.46296818e-26] [-4.12311892e-26 -5.17166005e-09 9.46296818e-26] [-4.12311892e-26 -5.17166005e-09 9.46296818e-26] [ 8.65025477e-09 -4.54838454e-26 -6.92158094e-11] [-8.65025477e-09 4.54838454e-26 6.92158094e-11] [ 8.65025477e-09 -4.54838454e-26 -6.92158094e-11] [-8.65025477e-09 4.54828317e-26 6.92158094e-11]] stress = [-1.16635743e-10 -1.73951790e-10 1.85677390e-11 -1.40745905e-27 1.64091028e-10 1.85501067e-28] energy per atom = -27.41453722016817 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0