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 14:45:59 -135.986351 123.700884 BFGS: 1 14:45:59 -182.481030 54.880967 BFGS: 2 14:45:59 -189.999271 49.246481 BFGS: 3 14:45:59 -195.882149 47.543987 BFGS: 4 14:45:59 -201.342295 45.480846 BFGS: 5 14:45:59 -206.625152 43.734997 BFGS: 6 14:45:59 -211.752238 41.925031 BFGS: 7 14:45:59 -216.409550 39.620585 BFGS: 8 14:46:00 -221.097058 38.740702 BFGS: 9 14:46:00 -225.437061 37.216209 BFGS: 10 14:46:00 -229.692718 35.827242 BFGS: 11 14:46:00 -233.958813 34.460146 BFGS: 12 14:46:01 -238.212302 33.094439 BFGS: 13 14:46:01 -242.384905 31.753480 BFGS: 14 14:46:01 -246.431236 30.422611 BFGS: 15 14:46:01 -250.344974 29.104098 BFGS: 16 14:46:01 -254.132075 27.784586 BFGS: 17 14:46:02 -257.811607 26.470580 BFGS: 18 14:46:02 -261.405382 25.138414 BFGS: 19 14:46:02 -264.946555 23.792777 BFGS: 20 14:46:02 -268.458894 22.423892 BFGS: 21 14:46:03 -271.961307 21.032760 BFGS: 22 14:46:03 -275.463688 19.611003 BFGS: 23 14:46:03 -278.955052 18.160378 BFGS: 24 14:46:04 -282.417701 16.685668 BFGS: 25 14:46:04 -285.835082 15.190106 BFGS: 26 14:46:04 -289.179083 13.685759 BFGS: 27 14:46:04 -292.425995 12.179615 BFGS: 28 14:46:04 -295.555594 11.766243 BFGS: 29 14:46:05 -298.547837 11.757203 BFGS: 30 14:46:05 -301.386916 11.669914 BFGS: 31 14:46:05 -304.066343 11.508638 BFGS: 32 14:46:06 -306.582073 11.299661 BFGS: 33 14:46:06 -308.932483 11.042878 BFGS: 34 14:46:06 -311.122244 10.750234 BFGS: 35 14:46:06 -313.161417 10.441157 BFGS: 36 14:46:06 -315.058256 10.117832 BFGS: 37 14:46:06 -316.827571 9.794333 BFGS: 38 14:46:06 -318.486860 9.490617 BFGS: 39 14:46:07 -320.054795 9.205671 BFGS: 40 14:46:07 -321.550829 9.419731 BFGS: 41 14:46:07 -322.996067 10.076428 BFGS: 42 14:46:07 -324.412535 10.687920 BFGS: 43 14:46:07 -325.820138 11.265009 BFGS: 44 14:46:07 -327.179672 11.784771 BFGS: 45 14:46:08 -328.478242 12.242554 BFGS: 46 14:46:08 -329.743344 12.650156 BFGS: 47 14:46:08 -330.991281 13.006034 BFGS: 48 14:46:08 -332.235198 13.320265 BFGS: 49 14:46:08 -333.482519 13.593606 BFGS: 50 14:46:09 -334.733450 13.830237 BFGS: 51 14:46:09 -335.982040 14.013792 BFGS: 52 14:46:09 -337.215178 14.278379 BFGS: 53 14:46:09 -338.410172 14.841678 BFGS: 54 14:46:09 -339.545468 15.364859 BFGS: 55 14:46:10 -340.614697 15.847940 BFGS: 56 14:46:10 -341.628771 16.290603 BFGS: 57 14:46:10 -342.608963 16.693000 BFGS: 58 14:46:10 -343.576008 17.054965 BFGS: 59 14:46:10 -344.543307 17.370560 BFGS: 60 14:46:10 -345.520410 17.645906 BFGS: 61 14:46:10 -346.511272 17.877641 BFGS: 62 14:46:10 -347.518484 18.065499 BFGS: 63 14:46:11 -348.542941 18.206498 BFGS: 64 14:46:11 -349.582032 18.299581 BFGS: 65 14:46:11 -350.675088 18.349025 BFGS: 66 14:46:11 -351.899063 18.354809 BFGS: 67 14:46:11 -353.394496 18.318522 BFGS: 68 14:46:11 -355.421292 18.236006 BFGS: 69 14:46:12 -358.453636 18.124572 BFGS: 70 14:46:12 -362.187318 18.001647 BFGS: 71 14:46:12 -366.458749 17.888254 BFGS: 72 14:46:12 -370.031253 17.806002 BFGS: 73 14:46:12 -371.196144 17.634854 BFGS: 74 14:46:12 -372.767046 17.412128 BFGS: 75 14:46:13 -374.187148 17.198109 BFGS: 76 14:46:13 -375.589819 16.999560 BFGS: 77 14:46:13 -376.964003 16.811676 BFGS: 78 14:46:13 -378.319865 16.636822 BFGS: 79 14:46:14 -379.664367 16.475278 BFGS: 80 14:46:14 -381.003146 16.316088 BFGS: 81 14:46:14 -382.342227 16.272993 BFGS: 82 14:46:14 -383.686092 16.313768 BFGS: 83 14:46:14 -385.037834 16.363221 BFGS: 84 14:46:15 -386.400362 16.423833 BFGS: 85 14:46:15 -387.773229 16.498299 BFGS: 86 14:46:15 -389.156437 16.576869 BFGS: 87 14:46:15 -390.546577 16.656051 BFGS: 88 14:46:16 -391.938658 16.732149 BFGS: 89 14:46:16 -393.325398 17.031840 BFGS: 90 14:46:16 -394.699141 17.893197 BFGS: 91 14:46:16 -396.047671 18.596945 BFGS: 92 14:46:16 -397.364150 19.112567 BFGS: 93 14:46:17 -398.643660 19.460719 BFGS: 94 14:46:17 -399.883538 19.656249 BFGS: 95 14:46:17 -401.086884 19.748494 BFGS: 96 14:46:17 -402.255588 19.779260 BFGS: 97 14:46:17 -403.395134 19.767661 BFGS: 98 14:46:18 -404.508881 19.739538 BFGS: 99 14:46:18 -405.601704 19.702513 BFGS: 100 14:46:18 -406.676751 19.666344 BFGS: 101 14:46:18 -407.738456 19.629282 BFGS: 102 14:46:18 -408.789963 19.597975 BFGS: 103 14:46:18 -409.833377 19.570231 BFGS: 104 14:46:18 -410.870423 19.541723 BFGS: 105 14:46:19 -411.903142 19.520255 BFGS: 106 14:46:19 -412.932574 19.499699 BFGS: 107 14:46:19 -413.959621 19.483077 BFGS: 108 14:46:19 -414.985623 19.465848 BFGS: 109 14:46:19 -416.011095 19.449491 BFGS: 110 14:46:19 -417.037315 19.435952 BFGS: 111 14:46:19 -418.062797 19.422326 BFGS: 112 14:46:19 -419.089189 19.410762 BFGS: 113 14:46:19 -420.115872 19.405067 BFGS: 114 14:46:19 -421.146408 19.387533 BFGS: 115 14:46:19 -422.175284 19.384343 BFGS: 116 14:46:19 -423.206371 19.363565 BFGS: 117 14:46:19 -424.234119 19.363625 BFGS: 118 14:46:19 -425.264431 19.333659 BFGS: 119 14:46:19 -426.288206 19.340028 BFGS: 120 14:46:20 -427.314414 19.302033 BFGS: 121 14:46:20 -428.329790 19.314513 BFGS: 122 14:46:20 -429.346888 19.264550 BFGS: 123 14:46:20 -430.349342 19.277150 BFGS: 124 14:46:20 -431.353038 19.217524 BFGS: 125 14:46:20 -432.337789 19.225755 BFGS: 126 14:46:20 -433.319808 19.156444 BFGS: 127 14:46:20 -434.281015 19.151223 BFGS: 128 14:46:21 -435.235431 19.076776 BFGS: 129 14:46:21 -436.170691 19.040298 BFGS: 130 14:46:21 -437.093503 18.965375 BFGS: 131 14:46:21 -437.999650 18.910728 BFGS: 132 14:46:21 -438.893636 18.823725 BFGS: 133 14:46:22 -439.772591 18.753147 BFGS: 134 14:46:22 -440.641685 18.645199 BFGS: 135 14:46:22 -441.496491 18.543175 BFGS: 136 14:46:22 -442.341293 18.416762 BFGS: 137 14:46:23 -443.174533 18.291837 BFGS: 138 14:46:23 -443.998283 18.137029 BFGS: 139 14:46:23 -444.810598 17.980927 BFGS: 140 14:46:23 -445.615877 17.794472 BFGS: 141 14:46:23 -446.409166 17.614273 BFGS: 142 14:46:24 -447.196581 17.385139 BFGS: 143 14:46:24 -447.973154 17.168514 BFGS: 144 14:46:24 -448.744044 16.895105 BFGS: 145 14:46:24 -449.504528 16.630796 BFGS: 146 14:46:24 -450.259848 16.304062 BFGS: 147 14:46:24 -451.004591 15.984547 BFGS: 148 14:46:24 -451.742714 15.863523 BFGS: 149 14:46:25 -452.471672 16.008743 BFGS: 150 14:46:25 -453.194914 16.171766 BFGS: 151 14:46:25 -453.909184 16.310209 BFGS: 152 14:46:25 -454.617803 16.464149 BFGS: 153 14:46:25 -455.318622 16.601846 BFGS: 154 14:46:25 -456.013424 16.758107 BFGS: 155 14:46:26 -456.701719 16.899723 BFGS: 156 14:46:26 -457.386110 17.057325 BFGS: 157 14:46:26 -458.066539 17.210435 BFGS: 158 14:46:26 -458.745166 17.380926 BFGS: 159 14:46:27 -459.422633 17.553084 BFGS: 160 14:46:27 -460.101241 17.744618 BFGS: 161 14:46:27 -460.781971 17.941573 BFGS: 162 14:46:27 -461.465852 18.160791 BFGS: 163 14:46:28 -462.155503 18.389262 BFGS: 164 14:46:28 -462.852112 18.637147 BFGS: 165 14:46:28 -463.558093 18.894532 BFGS: 166 14:46:28 -464.272750 19.172740 BFGS: 167 14:46:28 -464.999392 19.462777 BFGS: 168 14:46:28 -465.736959 19.766673 BFGS: 169 14:46:29 -466.486271 20.076644 BFGS: 170 14:46:29 -467.247968 20.399272 BFGS: 171 14:46:29 -468.022305 20.728516 BFGS: 172 14:46:29 -468.809104 21.072136 BFGS: 173 14:46:29 -469.609171 21.421363 BFGS: 174 14:46:29 -470.422004 21.778757 BFGS: 175 14:46:30 -471.244989 22.137398 BFGS: 176 14:46:30 -472.079086 22.508212 BFGS: 177 14:46:30 -472.922259 22.876772 BFGS: 178 14:46:30 -473.773442 23.254138 BFGS: 179 14:46:30 -474.630704 23.630652 BFGS: 180 14:46:31 -475.490980 24.009853 BFGS: 181 14:46:31 -476.353476 24.387135 BFGS: 182 14:46:31 -477.217850 24.766258 BFGS: 183 14:46:31 -478.081775 25.138241 BFGS: 184 14:46:31 -478.942009 25.511804 BFGS: 185 14:46:31 -479.796861 25.878538 BFGS: 186 14:46:32 -480.645510 26.241818 BFGS: 187 14:46:32 -481.489903 26.595955 BFGS: 188 14:46:32 -482.324386 26.940263 BFGS: 189 14:46:32 -483.151035 27.275599 BFGS: 190 14:46:33 -483.969362 27.598418 BFGS: 191 14:46:33 -484.779575 27.907474 BFGS: 192 14:46:33 -485.580923 28.197858 BFGS: 193 14:46:33 -486.374930 28.468606 BFGS: 194 14:46:34 -487.162045 28.718867 BFGS: 195 14:46:34 -487.940893 28.943674 BFGS: 196 14:46:34 -488.712866 29.141780 BFGS: 197 14:46:34 -489.476870 29.308867 BFGS: 198 14:46:34 -490.235673 29.442694 BFGS: 199 14:46:35 -490.988297 29.536412 BFGS: 200 14:46:35 -491.732249 29.587692 BFGS: 201 14:46:35 -492.471457 29.596096 BFGS: 202 14:46:35 -493.204718 29.548243 BFGS: 203 14:46:35 -493.933451 29.446054 BFGS: 204 14:46:36 -494.657307 29.279342 BFGS: 205 14:46:36 -495.372082 29.057647 BFGS: 206 14:46:36 -496.087238 28.772103 BFGS: 207 14:46:36 -496.796482 28.409763 BFGS: 208 14:46:36 -497.507440 27.971996 BFGS: 209 14:46:36 -498.220283 27.451992 BFGS: 210 14:46:36 -498.936414 26.848061 BFGS: 211 14:46:36 -499.662468 26.157431 BFGS: 212 14:46:36 -500.400804 25.376069 BFGS: 213 14:46:36 -501.160498 24.508237 BFGS: 214 14:46:36 -501.942161 23.555179 BFGS: 215 14:46:36 -502.758589 23.172734 BFGS: 216 14:46:36 -503.622263 23.601431 BFGS: 217 14:46:36 -504.547088 24.064560 BFGS: 218 14:46:36 -505.538369 24.501377 BFGS: 219 14:46:37 -506.586233 24.976695 BFGS: 220 14:46:37 -507.610699 25.378783 BFGS: 221 14:46:37 -508.618479 25.761965 BFGS: 222 14:46:37 -509.614525 26.066300 BFGS: 223 14:46:37 -510.604649 26.360676 BFGS: 224 14:46:37 -511.588769 26.562024 BFGS: 225 14:46:37 -512.573116 26.752448 BFGS: 226 14:46:37 -513.557281 26.874703 BFGS: 227 14:46:37 -514.542296 26.985762 BFGS: 228 14:46:37 -515.528621 27.027116 BFGS: 229 14:46:37 -516.515539 27.072778 BFGS: 230 14:46:37 -517.510267 27.053478 BFGS: 231 14:46:37 -518.506778 27.054026 BFGS: 232 14:46:37 -519.511173 26.959666 BFGS: 233 14:46:37 -520.517318 26.910816 BFGS: 234 14:46:37 -521.533688 26.741306 BFGS: 235 14:46:37 -522.549665 26.642897 BFGS: 236 14:46:37 -523.579958 26.369521 BFGS: 237 14:46:37 -524.600619 26.186545 BFGS: 238 14:46:37 -525.636740 25.770570 BFGS: 239 14:46:37 -526.649128 25.443980 BFGS: 240 14:46:38 -527.675696 24.848181 BFGS: 241 14:46:38 -528.661254 24.313274 BFGS: 242 14:46:38 -529.651450 23.517815 BFGS: 243 14:46:38 -530.591871 22.743036 BFGS: 244 14:46:38 -531.522480 21.782302 BFGS: 245 14:46:38 -532.406489 20.804549 BFGS: 246 14:46:38 -533.273421 19.723839 BFGS: 247 14:46:38 -534.101798 18.648013 BFGS: 248 14:46:38 -534.909795 17.519574 BFGS: 249 14:46:38 -535.685856 16.380886 BFGS: 250 14:46:38 -536.442767 15.235078 BFGS: 251 14:46:38 -537.173476 14.095427 BFGS: 252 14:46:38 -537.887774 12.960645 BFGS: 253 14:46:39 -538.581191 11.836709 BFGS: 254 14:46:39 -539.260933 10.728967 BFGS: 255 14:46:39 -539.924816 10.192736 BFGS: 256 14:46:39 -540.577852 10.001215 BFGS: 257 14:46:39 -541.218742 9.812564 BFGS: 258 14:46:39 -541.851959 9.615976 BFGS: 259 14:46:39 -542.475036 9.419535 BFGS: 260 14:46:39 -543.091840 9.221790 BFGS: 261 14:46:39 -543.701196 9.021749 BFGS: 262 14:46:40 -544.306861 9.108332 BFGS: 263 14:46:40 -544.907419 9.226941 BFGS: 264 14:46:40 -545.505459 9.359426 BFGS: 265 14:46:40 -546.095910 9.501390 BFGS: 266 14:46:40 -546.674396 9.632804 BFGS: 267 14:46:40 -547.245026 9.789433 BFGS: 268 14:46:40 -547.807089 9.917521 BFGS: 269 14:46:40 -548.364243 10.090090 BFGS: 270 14:46:40 -548.910895 10.213493 BFGS: 271 14:46:40 -549.454929 10.399994 BFGS: 272 14:46:40 -549.991158 10.517513 BFGS: 273 14:46:40 -550.525630 10.842667 BFGS: 274 14:46:40 -551.052685 11.469695 BFGS: 275 14:46:40 -551.579066 12.012420 BFGS: 276 14:46:40 -552.100379 12.654862 BFGS: 277 14:46:41 -552.621172 13.210051 BFGS: 278 14:46:41 -553.138350 13.858783 BFGS: 279 14:46:41 -553.655464 14.418514 BFGS: 280 14:46:41 -554.170265 15.070379 BFGS: 281 14:46:41 -554.684646 15.981784 BFGS: 282 14:46:41 -555.197948 16.864154 BFGS: 283 14:46:41 -555.711778 17.772454 BFGS: 284 14:46:41 -556.225089 18.655178 BFGS: 285 14:46:41 -556.739362 19.553316 BFGS: 286 14:46:41 -557.252403 20.415882 BFGS: 287 14:46:41 -557.766541 21.297991 BFGS: 288 14:46:41 -558.280965 22.161636 BFGS: 289 14:46:41 -558.796778 23.035787 BFGS: 290 14:46:41 -559.311949 23.872307 BFGS: 291 14:46:42 -559.827190 24.723258 BFGS: 292 14:46:42 -560.342521 25.555434 BFGS: 293 14:46:42 -560.859160 26.400156 BFGS: 294 14:46:42 -561.375975 27.227512 BFGS: 295 14:46:42 -561.893445 28.063419 BFGS: 296 14:46:42 -562.410793 28.877867 BFGS: 297 14:46:42 -562.929194 29.698066 BFGS: 298 14:46:42 -563.446159 30.484465 BFGS: 299 14:46:42 -563.963179 31.270739 BFGS: 300 14:46:42 -564.481501 32.062038 BFGS: 301 14:46:42 -565.000290 32.833043 BFGS: 302 14:46:43 -565.518735 33.576240 BFGS: 303 14:46:43 -566.038616 34.322080 BFGS: 304 14:46:43 -566.558914 35.054951 BFGS: 305 14:46:43 -567.080665 35.777477 BFGS: 306 14:46:43 -567.603042 36.478640 BFGS: 307 14:46:43 -568.127343 37.163283 BFGS: 308 14:46:43 -568.654462 37.831608 BFGS: 309 14:46:43 -569.183462 38.478621 BFGS: 310 14:46:43 -569.715541 39.107314 BFGS: 311 14:46:44 -570.251082 39.709506 BFGS: 312 14:46:44 -570.788768 40.278428 BFGS: 313 14:46:44 -571.331836 40.831241 BFGS: 314 14:46:44 -571.879324 41.346491 BFGS: 315 14:46:44 -572.431550 41.830502 BFGS: 316 14:46:44 -572.989712 42.283395 BFGS: 317 14:46:44 -573.554451 42.702631 BFGS: 318 14:46:44 -574.124530 43.074831 BFGS: 319 14:46:45 -574.702420 43.414940 BFGS: 320 14:46:45 -575.286621 43.704252 BFGS: 321 14:46:45 -575.879169 43.954633 BFGS: 322 14:46:45 -576.479739 44.153848 BFGS: 323 14:46:45 -577.089232 44.303397 BFGS: 324 14:46:45 -577.705816 44.391783 BFGS: 325 14:46:45 -578.332025 44.431840 BFGS: 326 14:46:45 -578.965863 44.403211 BFGS: 327 14:46:45 -579.609796 44.317820 BFGS: 328 14:46:45 -580.262656 44.161012 BFGS: 329 14:46:46 -580.924139 43.933618 BFGS: 330 14:46:46 -581.595197 43.635328 BFGS: 331 14:46:46 -582.276212 43.256160 BFGS: 332 14:46:46 -582.966047 42.793372 BFGS: 333 14:46:46 -583.665740 42.244005 BFGS: 334 14:46:46 -584.374924 41.598600 BFGS: 335 14:46:46 -585.092858 40.851188 BFGS: 336 14:46:47 -585.819448 40.006825 BFGS: 337 14:46:47 -586.554329 39.032330 BFGS: 338 14:46:47 -587.300345 37.932178 BFGS: 339 14:46:47 -588.052583 36.681256 BFGS: 340 14:46:47 -588.817709 35.278426 BFGS: 341 14:46:47 -589.593426 33.685104 BFGS: 342 14:46:47 -590.382104 31.875278 BFGS: 343 14:46:47 -591.186366 29.796297 BFGS: 344 14:46:47 -592.009669 27.366261 BFGS: 345 14:46:48 -592.862033 24.458690 BFGS: 346 14:46:48 -593.756053 20.779995 BFGS: 347 14:46:48 -594.645768 16.096890 BFGS: 348 14:46:48 -595.324671 11.313355 BFGS: 349 14:46:48 -595.873426 7.799997 BFGS: 350 14:46:48 -596.178281 7.868206 BFGS: 351 14:46:48 -596.405580 7.924505 BFGS: 352 14:46:48 -596.607907 7.935091 BFGS: 353 14:46:48 -596.798665 7.924058 BFGS: 354 14:46:49 -596.979600 7.899297 BFGS: 355 14:46:49 -597.152851 7.859800 BFGS: 356 14:46:49 -597.317468 7.814155 BFGS: 357 14:46:49 -597.474403 7.763435 BFGS: 358 14:46:49 -597.623556 7.707435 BFGS: 359 14:46:49 -597.765687 7.645498 BFGS: 360 14:46:50 -597.902098 7.588554 BFGS: 361 14:46:50 -598.034535 7.526588 BFGS: 362 14:46:50 -598.165078 7.466363 BFGS: 363 14:46:50 -598.295852 7.405750 BFGS: 364 14:46:50 -598.430114 7.349713 BFGS: 365 14:46:51 -598.570860 7.299647 BFGS: 366 14:46:51 -598.719162 7.251349 BFGS: 367 14:46:51 -598.878343 7.215239 BFGS: 368 14:46:51 -599.049309 7.181306 BFGS: 369 14:46:51 -599.233798 7.153985 BFGS: 370 14:46:51 -599.432805 7.136881 BFGS: 371 14:46:52 -599.646559 7.128483 BFGS: 372 14:46:52 -599.873772 7.127257 BFGS: 373 14:46:52 -600.115821 7.224651 BFGS: 374 14:46:52 -600.372038 7.595240 BFGS: 375 14:46:52 -600.642680 7.979294 BFGS: 376 14:46:53 -600.925776 8.330186 BFGS: 377 14:46:53 -601.211578 8.671001 BFGS: 378 14:46:53 -601.500963 8.978885 BFGS: 379 14:46:53 -601.793534 9.275050 BFGS: 380 14:46:53 -602.089514 9.545014 BFGS: 381 14:46:53 -602.389086 9.807762 BFGS: 382 14:46:53 -602.692257 10.046422 BFGS: 383 14:46:54 -602.998899 10.278573 BFGS: 384 14:46:54 -603.308948 10.493148 BFGS: 385 14:46:54 -603.622185 10.702697 BFGS: 386 14:46:54 -603.938865 10.893279 BFGS: 387 14:46:54 -604.258798 11.079382 BFGS: 388 14:46:54 -604.581909 11.247694 BFGS: 389 14:46:55 -604.907995 11.416609 BFGS: 390 14:46:55 -605.236727 11.572760 BFGS: 391 14:46:55 -605.568411 11.724581 BFGS: 392 14:46:55 -605.902911 11.862364 BFGS: 393 14:46:55 -606.240058 12.000757 BFGS: 394 14:46:55 -606.579536 12.119967 BFGS: 395 14:46:56 -606.921368 12.248595 BFGS: 396 14:46:56 -607.265544 12.354406 BFGS: 397 14:46:56 -607.611899 12.474629 BFGS: 398 14:46:57 -607.960479 12.567634 BFGS: 399 14:46:57 -608.311231 12.678803 BFGS: 400 14:46:57 -608.663900 12.764063 BFGS: 401 14:46:57 -609.018235 12.869393 BFGS: 402 14:46:57 -609.374249 12.944151 BFGS: 403 14:46:58 -609.732268 13.035167 BFGS: 404 14:46:58 -610.091512 13.105144 BFGS: 405 14:46:58 -610.452590 13.191731 BFGS: 406 14:46:58 -610.814981 13.257117 BFGS: 407 14:46:58 -611.178686 13.331716 BFGS: 408 14:46:58 -611.543780 13.398746 BFGS: 409 14:46:59 -611.909965 13.457848 BFGS: 410 14:46:59 -612.277146 13.515110 BFGS: 411 14:46:59 -612.645260 13.567177 BFGS: 412 14:46:59 -613.014456 13.619861 BFGS: 413 14:46:59 -613.384007 13.665647 BFGS: 414 14:46:59 -613.754537 13.709913 BFGS: 415 14:46:59 -614.125314 13.747116 BFGS: 416 14:47:00 -614.496731 13.783320 BFGS: 417 14:47:00 -614.868673 13.814264 BFGS: 418 14:47:00 -615.241086 13.844788 BFGS: 419 14:47:00 -615.613876 13.866251 BFGS: 420 14:47:00 -615.987026 13.887283 BFGS: 421 14:47:01 -616.360428 13.903402 BFGS: 422 14:47:01 -616.733614 13.917249 BFGS: 423 14:47:01 -617.107080 13.929250 BFGS: 424 14:47:01 -617.480314 13.936461 BFGS: 425 14:47:01 -617.853436 13.940471 BFGS: 426 14:47:02 -618.226426 13.938930 BFGS: 427 14:47:02 -618.599165 13.934610 BFGS: 428 14:47:02 -618.971540 13.924981 BFGS: 429 14:47:02 -619.343447 13.912249 BFGS: 430 14:47:02 -619.714772 13.894362 BFGS: 431 14:47:03 -620.085409 13.873147 BFGS: 432 14:47:03 -620.455241 13.846904 BFGS: 433 14:47:03 -620.824153 13.817164 BFGS: 434 14:47:03 -621.192102 13.780266 BFGS: 435 14:47:03 -621.558943 13.740999 BFGS: 436 14:47:04 -621.924491 13.702097 BFGS: 437 14:47:04 -622.288455 13.655177 BFGS: 438 14:47:04 -622.650788 13.610884 BFGS: 439 14:47:04 -623.011828 13.555621 BFGS: 440 14:47:04 -623.370676 13.500741 BFGS: 441 14:47:04 -623.727651 13.438759 BFGS: 442 14:47:04 -624.082532 13.376060 BFGS: 443 14:47:05 -624.435137 13.307128 BFGS: 444 14:47:05 -624.785649 13.233440 BFGS: 445 14:47:05 -625.134148 13.157780 BFGS: 446 14:47:05 -625.479698 13.078339 BFGS: 447 14:47:05 -625.822486 12.994990 BFGS: 448 14:47:06 -626.162694 12.907651 BFGS: 449 14:47:06 -626.499840 12.812555 BFGS: 450 14:47:06 -626.834223 12.719630 BFGS: 451 14:47:06 -627.164904 12.631973 BFGS: 452 14:47:06 -627.492162 12.536336 BFGS: 453 14:47:07 -627.815949 12.441059 BFGS: 454 14:47:07 -628.136402 12.342087 BFGS: 455 14:47:07 -628.453406 12.242312 BFGS: 456 14:47:07 -628.766714 12.135192 BFGS: 457 14:47:07 -629.076157 12.038911 BFGS: 458 14:47:08 -629.381525 12.019052 BFGS: 459 14:47:08 -629.683160 12.065607 BFGS: 460 14:47:08 -629.980898 12.114338 BFGS: 461 14:47:08 -630.274982 12.162601 BFGS: 462 14:47:08 -630.565305 12.209457 BFGS: 463 14:47:09 -630.851784 12.256129 BFGS: 464 14:47:09 -631.134724 12.300994 BFGS: 465 14:47:09 -631.414560 12.347694 BFGS: 466 14:47:09 -631.690987 12.388698 BFGS: 467 14:47:09 -631.964443 12.431374 BFGS: 468 14:47:10 -632.235394 12.470461 BFGS: 469 14:47:10 -632.504204 12.506413 BFGS: 470 14:47:10 -632.771275 12.539034 BFGS: 471 14:47:10 -633.037090 12.567943 BFGS: 472 14:47:10 -633.302275 12.590570 BFGS: 473 14:47:10 -633.566697 12.614787 BFGS: 474 14:47:11 -633.831738 12.629370 BFGS: 475 14:47:11 -634.097689 12.636297 BFGS: 476 14:47:11 -634.365106 12.638481 BFGS: 477 14:47:11 -634.635116 12.632228 BFGS: 478 14:47:11 -634.908362 12.616361 BFGS: 479 14:47:12 -635.185145 12.588950 BFGS: 480 14:47:12 -635.466474 12.550951 BFGS: 481 14:47:12 -635.752470 12.499409 BFGS: 482 14:47:12 -636.043967 12.436113 BFGS: 483 14:47:12 -636.341665 12.358013 BFGS: 484 14:47:13 -636.646007 12.262077 BFGS: 485 14:47:13 -636.957474 12.143586 BFGS: 486 14:47:13 -637.275810 12.012300 BFGS: 487 14:47:13 -637.602102 11.857140 BFGS: 488 14:47:13 -637.936332 11.730336 BFGS: 489 14:47:13 -638.279078 11.833105 BFGS: 490 14:47:14 -638.630870 11.932450 BFGS: 491 14:47:14 -638.989113 12.026355 BFGS: 492 14:47:14 -639.344924 12.108876 BFGS: 493 14:47:14 -639.698110 12.180225 BFGS: 494 14:47:14 -640.049999 12.232799 BFGS: 495 14:47:15 -640.401392 12.271087 BFGS: 496 14:47:15 -640.752227 12.281855 BFGS: 497 14:47:15 -641.103113 12.271499 BFGS: 498 14:47:15 -641.456731 12.231707 BFGS: 499 14:47:15 -641.815351 12.157598 BFGS: 500 14:47:16 -642.179280 12.045878 BFGS: 501 14:47:16 -642.552553 11.886349 BFGS: 502 14:47:16 -642.939279 11.668336 BFGS: 503 14:47:16 -643.344636 11.382068 BFGS: 504 14:47:16 -643.769654 11.005397 BFGS: 505 14:47:17 -644.223246 11.306238 BFGS: 506 14:47:17 -644.707677 11.708678 BFGS: 507 14:47:17 -645.225725 12.082937 BFGS: 508 14:47:17 -645.776338 12.412993 BFGS: 509 14:47:17 -646.350411 12.653788 BFGS: 510 14:47:18 -646.937679 12.798332 BFGS: 511 14:47:18 -647.530114 12.825142 BFGS: 512 14:47:18 -648.121866 12.724632 BFGS: 513 14:47:18 -648.708304 12.490034 BFGS: 514 14:47:18 -649.285899 12.111491 BFGS: 515 14:47:19 -649.856273 11.574113 BFGS: 516 14:47:19 -650.416836 10.860057 BFGS: 517 14:47:19 -650.975269 9.930241 BFGS: 518 14:47:19 -651.539401 8.730887 BFGS: 519 14:47:19 -652.014384 7.703286 BFGS: 520 14:47:19 -652.433806 7.457377 BFGS: 521 14:47:20 -652.828909 7.135498 BFGS: 522 14:47:20 -653.213648 6.760906 BFGS: 523 14:47:20 -653.592524 6.335950 BFGS: 524 14:47:20 -653.966102 6.099549 BFGS: 525 14:47:20 -654.330428 6.138231 BFGS: 526 14:47:20 -654.681182 6.067235 BFGS: 527 14:47:21 -655.010804 5.885340 BFGS: 528 14:47:21 -655.311671 5.597047 BFGS: 529 14:47:21 -655.578810 5.199389 BFGS: 530 14:47:21 -655.799380 4.653854 BFGS: 531 14:47:21 -655.955744 3.961673 BFGS: 532 14:47:22 -656.042864 4.265930 BFGS: 533 14:47:22 -656.133785 4.477873 BFGS: 534 14:47:22 -656.218711 4.489695 BFGS: 535 14:47:22 -656.302629 4.404377 BFGS: 536 14:47:22 -656.384631 4.373003 BFGS: 537 14:47:22 -656.463360 4.302745 BFGS: 538 14:47:23 -656.539111 4.199301 BFGS: 539 14:47:23 -656.613849 4.290283 BFGS: 540 14:47:23 -656.691266 4.633001 BFGS: 541 14:47:23 -656.774641 4.917037 BFGS: 542 14:47:23 -656.866187 5.119080 BFGS: 543 14:47:23 -656.966839 5.222016 BFGS: 544 14:47:23 -657.076354 5.223241 BFGS: 545 14:47:24 -657.193784 5.111021 BFGS: 546 14:47:24 -657.317393 4.877058 BFGS: 547 14:47:24 -657.444929 4.509813 BFGS: 548 14:47:24 -657.569136 4.001777 BFGS: 549 14:47:24 -657.683977 3.346033 BFGS: 550 14:47:25 -657.782976 2.557002 BFGS: 551 14:47:25 -657.853541 1.617004 BFGS: 552 14:47:25 -657.872283 1.188408 BFGS: 553 14:47:25 -657.886737 1.099854 BFGS: 554 14:47:25 -657.898857 1.078704 BFGS: 555 14:47:25 -657.907709 1.042191 BFGS: 556 14:47:26 -657.919636 0.966329 BFGS: 557 14:47:26 -657.933274 0.825918 BFGS: 558 14:47:26 -657.943022 0.602463 BFGS: 559 14:47:26 -657.946467 0.390882 BFGS: 560 14:47:27 -657.947472 0.261583 BFGS: 561 14:47:27 -657.947976 0.171467 BFGS: 562 14:47:27 -657.948305 0.107194 BFGS: 563 14:47:27 -657.948522 0.071947 BFGS: 564 14:47:27 -657.948638 0.065831 BFGS: 565 14:47:27 -657.948808 0.040615 BFGS: 566 14:47:28 -657.948871 0.018862 BFGS: 567 14:47:28 -657.948891 0.009066 BFGS: 568 14:47:28 -657.948893 0.005985 BFGS: 569 14:47:28 -657.948893 0.003026 BFGS: 570 14:47:28 -657.948893 0.000719 BFGS: 571 14:47:28 -657.948893 0.000184 BFGS: 572 14:47:28 -657.948893 0.000040 BFGS: 573 14:47:28 -657.948893 0.000020 BFGS: 574 14:47:28 -657.948893 0.000005 BFGS: 575 14:47:28 -657.948893 0.000001 BFGS: 576 14:47:28 -657.948893 0.000000 BFGS: 577 14:47:28 -657.948893 0.000000 BFGS: 578 14:47:28 -657.948893 0.000000 BFGS: 579 14:47:28 -657.948893 0.000000 BFGS: 580 14:47:28 -657.948893 0.000000 BFGS: 581 14:47:28 -657.948893 0.000000 BFGS: 582 14:47:28 -657.948893 0.000000 BFGS: 583 14:47:28 -657.948893 0.000000 Minimization converged after 583 steps. Maximum force component: 8.649864672129793e-09 eV/Angstrom Maximum stress component: 1.739612178933718e-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 0.00000000e+00 8.02988976e-01] [8.33025254e-01 1.63282910e-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 1.18035838e-33 3.51739977e-01] [9.87867762e-01 6.29524471e-33 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 2.56830001e-16] [1.00000000e+00 7.41074768e-01 5.82317512e-16] [5.00000000e-01 2.41074768e-01 2.78232501e-16] [3.01020666e-01 1.02297727e-32 3.92857160e-01] [6.98979334e-01 1.91480360e-32 6.07142840e-01] [8.01020666e-01 5.00000000e-01 3.92857160e-01] [1.98979334e-01 5.00000000e-01 6.07142840e-01]] cellpar = Cell([[7.500303130318186, -3.2950913886174876e-17, -0.33188657185299486], [3.4071351939915914e-17, 5.87393447097698, -4.550519221457695e-17], [-1.0194834549260259, -8.642890968141666e-18, 3.935625925910283]]) forces = [[-1.56450862e-09 6.65768963e-27 1.32818809e-10] [ 1.56450862e-09 -6.65884806e-27 -1.32818809e-10] [-1.56450862e-09 6.65884806e-27 1.32818809e-10] [ 1.56450862e-09 -6.65884806e-27 -1.32818809e-10] [ 6.84579282e-10 -1.79146231e-26 4.38955426e-09] [-6.84579282e-10 1.79146231e-26 -4.38955426e-09] [ 6.84579282e-10 -1.79146231e-26 4.38955426e-09] [-6.84579282e-10 1.79146231e-26 -4.38955426e-09] [ 1.59439969e-09 -2.95686943e-09 1.62659588e-09] [-1.59439969e-09 -2.95686943e-09 -1.62659588e-09] [ 1.59439969e-09 -2.95686943e-09 1.62659588e-09] [-1.59439969e-09 -2.95686943e-09 -1.62659588e-09] [-1.59439969e-09 2.95686943e-09 -1.62659588e-09] [ 1.59439969e-09 2.95686943e-09 1.62659588e-09] [-1.59439969e-09 2.95686943e-09 -1.62659588e-09] [ 1.59439969e-09 2.95686943e-09 1.62659588e-09] [ 2.99950757e-26 5.17118045e-09 -4.00609782e-26] [ 2.99950757e-26 5.17118045e-09 -4.00609782e-26] [-2.99950757e-26 -5.17118045e-09 4.00609782e-26] [-2.99950757e-26 -5.17118045e-09 4.00609782e-26] [ 8.64986467e-09 -3.90578323e-26 -6.94869512e-11] [-8.64986467e-09 3.90578323e-26 6.94869512e-11] [ 8.64986467e-09 -3.90578323e-26 -6.94869512e-11] [-8.64986467e-09 3.90578323e-26 6.94869512e-11]] stress = [-1.16648312e-10 -1.73961218e-10 1.85577022e-11 -1.02400337e-27 1.64089984e-10 1.35000777e-28] energy per atom = -27.414537220168217 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0