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 22:54:55 -135.986351 123.7009 BFGS: 1 22:54:55 -182.481030 54.8810 BFGS: 2 22:54:55 -189.999271 49.2465 BFGS: 3 22:54:55 -195.882149 47.5440 BFGS: 4 22:54:55 -201.342295 45.4808 BFGS: 5 22:54:55 -206.625152 43.7350 BFGS: 6 22:54:55 -211.752238 41.9250 BFGS: 7 22:54:55 -216.409550 39.6206 BFGS: 8 22:54:55 -221.097058 38.7407 BFGS: 9 22:54:55 -225.437061 37.2162 BFGS: 10 22:54:55 -229.692718 35.8272 BFGS: 11 22:54:55 -233.958813 34.4601 BFGS: 12 22:54:55 -238.212302 33.0944 BFGS: 13 22:54:55 -242.384905 31.7535 BFGS: 14 22:54:55 -246.431236 30.4226 BFGS: 15 22:54:55 -250.344974 29.1041 BFGS: 16 22:54:56 -254.132075 27.7846 BFGS: 17 22:54:56 -257.811607 26.4706 BFGS: 18 22:54:56 -261.405382 25.1384 BFGS: 19 22:54:56 -264.946555 23.7928 BFGS: 20 22:54:56 -268.458894 22.4239 BFGS: 21 22:54:56 -271.961307 21.0328 BFGS: 22 22:54:56 -275.463688 19.6110 BFGS: 23 22:54:56 -278.955052 18.1604 BFGS: 24 22:54:56 -282.417701 16.6857 BFGS: 25 22:54:56 -285.835082 15.1901 BFGS: 26 22:54:56 -289.179083 13.6858 BFGS: 27 22:54:56 -292.425995 12.1796 BFGS: 28 22:54:56 -295.555594 11.7662 BFGS: 29 22:54:56 -298.547837 11.7572 BFGS: 30 22:54:56 -301.386916 11.6699 BFGS: 31 22:54:56 -304.066343 11.5086 BFGS: 32 22:54:56 -306.582073 11.2997 BFGS: 33 22:54:56 -308.932483 11.0429 BFGS: 34 22:54:56 -311.122244 10.7502 BFGS: 35 22:54:56 -313.161417 10.4412 BFGS: 36 22:54:56 -315.058256 10.1178 BFGS: 37 22:54:56 -316.827571 9.7943 BFGS: 38 22:54:56 -318.486860 9.4906 BFGS: 39 22:54:56 -320.054795 9.2057 BFGS: 40 22:54:56 -321.550829 9.4197 BFGS: 41 22:54:56 -322.996067 10.0764 BFGS: 42 22:54:56 -324.412535 10.6879 BFGS: 43 22:54:56 -325.820138 11.2650 BFGS: 44 22:54:56 -327.179672 11.7848 BFGS: 45 22:54:56 -328.478242 12.2426 BFGS: 46 22:54:56 -329.743344 12.6502 BFGS: 47 22:54:56 -330.991281 13.0060 BFGS: 48 22:54:56 -332.235198 13.3203 BFGS: 49 22:54:56 -333.482519 13.5936 BFGS: 50 22:54:56 -334.733450 13.8302 BFGS: 51 22:54:56 -335.982040 14.0138 BFGS: 52 22:54:56 -337.215178 14.2784 BFGS: 53 22:54:56 -338.410172 14.8417 BFGS: 54 22:54:56 -339.545468 15.3649 BFGS: 55 22:54:56 -340.614697 15.8479 BFGS: 56 22:54:56 -341.628771 16.2906 BFGS: 57 22:54:56 -342.608963 16.6930 BFGS: 58 22:54:56 -343.576008 17.0550 BFGS: 59 22:54:56 -344.543307 17.3706 BFGS: 60 22:54:56 -345.520410 17.6459 BFGS: 61 22:54:57 -346.511272 17.8776 BFGS: 62 22:54:57 -347.518484 18.0655 BFGS: 63 22:54:57 -348.542941 18.2065 BFGS: 64 22:54:57 -349.582032 18.2996 BFGS: 65 22:54:57 -350.675088 18.3490 BFGS: 66 22:54:57 -351.899063 18.3548 BFGS: 67 22:54:57 -353.394496 18.3185 BFGS: 68 22:54:57 -355.421292 18.2360 BFGS: 69 22:54:57 -358.453636 18.1246 BFGS: 70 22:54:57 -362.187318 18.0016 BFGS: 71 22:54:57 -366.458749 17.8883 BFGS: 72 22:54:57 -370.031253 17.8060 BFGS: 73 22:54:57 -371.196144 17.6349 BFGS: 74 22:54:57 -372.767046 17.4121 BFGS: 75 22:54:57 -374.187148 17.1981 BFGS: 76 22:54:57 -375.589819 16.9996 BFGS: 77 22:54:57 -376.964003 16.8117 BFGS: 78 22:54:57 -378.319865 16.6368 BFGS: 79 22:54:57 -379.664367 16.4753 BFGS: 80 22:54:57 -381.003146 16.3161 BFGS: 81 22:54:57 -382.342227 16.2730 BFGS: 82 22:54:57 -383.686092 16.3138 BFGS: 83 22:54:57 -385.037834 16.3632 BFGS: 84 22:54:57 -386.400362 16.4238 BFGS: 85 22:54:57 -387.773229 16.4983 BFGS: 86 22:54:57 -389.156437 16.5769 BFGS: 87 22:54:57 -390.546577 16.6561 BFGS: 88 22:54:57 -391.938658 16.7321 BFGS: 89 22:54:57 -393.325398 17.0318 BFGS: 90 22:54:57 -394.699141 17.8932 BFGS: 91 22:54:57 -396.047671 18.5969 BFGS: 92 22:54:57 -397.364150 19.1126 BFGS: 93 22:54:57 -398.643660 19.4607 BFGS: 94 22:54:57 -399.883538 19.6562 BFGS: 95 22:54:57 -401.086884 19.7485 BFGS: 96 22:54:57 -402.255588 19.7793 BFGS: 97 22:54:57 -403.395134 19.7677 BFGS: 98 22:54:57 -404.508881 19.7395 BFGS: 99 22:54:57 -405.601704 19.7025 BFGS: 100 22:54:57 -406.676751 19.6663 BFGS: 101 22:54:57 -407.738456 19.6293 BFGS: 102 22:54:57 -408.789963 19.5980 BFGS: 103 22:54:57 -409.833377 19.5702 BFGS: 104 22:54:57 -410.870423 19.5417 BFGS: 105 22:54:58 -411.903142 19.5203 BFGS: 106 22:54:58 -412.932574 19.4997 BFGS: 107 22:54:58 -413.959621 19.4831 BFGS: 108 22:54:58 -414.985623 19.4658 BFGS: 109 22:54:58 -416.011095 19.4495 BFGS: 110 22:54:58 -417.037315 19.4360 BFGS: 111 22:54:58 -418.062797 19.4223 BFGS: 112 22:54:58 -419.089189 19.4108 BFGS: 113 22:54:58 -420.115872 19.4051 BFGS: 114 22:54:58 -421.146408 19.3875 BFGS: 115 22:54:58 -422.175284 19.3843 BFGS: 116 22:54:58 -423.206371 19.3636 BFGS: 117 22:54:58 -424.234119 19.3636 BFGS: 118 22:54:58 -425.264431 19.3337 BFGS: 119 22:54:58 -426.288206 19.3400 BFGS: 120 22:54:58 -427.314414 19.3020 BFGS: 121 22:54:58 -428.329790 19.3145 BFGS: 122 22:54:58 -429.346888 19.2646 BFGS: 123 22:54:58 -430.349342 19.2772 BFGS: 124 22:54:58 -431.353038 19.2175 BFGS: 125 22:54:58 -432.337789 19.2258 BFGS: 126 22:54:58 -433.319808 19.1564 BFGS: 127 22:54:58 -434.281015 19.1512 BFGS: 128 22:54:58 -435.235431 19.0768 BFGS: 129 22:54:58 -436.170691 19.0403 BFGS: 130 22:54:58 -437.093503 18.9654 BFGS: 131 22:54:58 -437.999650 18.9107 BFGS: 132 22:54:58 -438.893636 18.8237 BFGS: 133 22:54:58 -439.772591 18.7531 BFGS: 134 22:54:58 -440.641685 18.6452 BFGS: 135 22:54:58 -441.496491 18.5432 BFGS: 136 22:54:58 -442.341293 18.4168 BFGS: 137 22:54:58 -443.174533 18.2918 BFGS: 138 22:54:58 -443.998283 18.1370 BFGS: 139 22:54:58 -444.810598 17.9809 BFGS: 140 22:54:58 -445.615877 17.7945 BFGS: 141 22:54:58 -446.409166 17.6143 BFGS: 142 22:54:58 -447.196581 17.3851 BFGS: 143 22:54:58 -447.973154 17.1685 BFGS: 144 22:54:58 -448.744044 16.8951 BFGS: 145 22:54:58 -449.504528 16.6308 BFGS: 146 22:54:59 -450.259848 16.3041 BFGS: 147 22:54:59 -451.004591 15.9845 BFGS: 148 22:54:59 -451.742714 15.8635 BFGS: 149 22:54:59 -452.471672 16.0087 BFGS: 150 22:54:59 -453.194914 16.1718 BFGS: 151 22:54:59 -453.909184 16.3102 BFGS: 152 22:54:59 -454.617803 16.4641 BFGS: 153 22:54:59 -455.318622 16.6018 BFGS: 154 22:54:59 -456.013424 16.7581 BFGS: 155 22:54:59 -456.701719 16.8997 BFGS: 156 22:54:59 -457.386110 17.0573 BFGS: 157 22:54:59 -458.066539 17.2104 BFGS: 158 22:54:59 -458.745166 17.3809 BFGS: 159 22:54:59 -459.422633 17.5531 BFGS: 160 22:54:59 -460.101241 17.7446 BFGS: 161 22:54:59 -460.781971 17.9416 BFGS: 162 22:54:59 -461.465852 18.1608 BFGS: 163 22:54:59 -462.155503 18.3893 BFGS: 164 22:54:59 -462.852112 18.6371 BFGS: 165 22:54:59 -463.558093 18.8945 BFGS: 166 22:54:59 -464.272750 19.1727 BFGS: 167 22:54:59 -464.999392 19.4628 BFGS: 168 22:54:59 -465.736959 19.7667 BFGS: 169 22:54:59 -466.486271 20.0766 BFGS: 170 22:54:59 -467.247968 20.3993 BFGS: 171 22:54:59 -468.022305 20.7285 BFGS: 172 22:54:59 -468.809104 21.0721 BFGS: 173 22:54:59 -469.609171 21.4214 BFGS: 174 22:54:59 -470.422004 21.7788 BFGS: 175 22:54:59 -471.244989 22.1374 BFGS: 176 22:54:59 -472.079086 22.5082 BFGS: 177 22:54:59 -472.922259 22.8768 BFGS: 178 22:54:59 -473.773442 23.2541 BFGS: 179 22:54:59 -474.630704 23.6307 BFGS: 180 22:54:59 -475.490980 24.0099 BFGS: 181 22:54:59 -476.353476 24.3871 BFGS: 182 22:54:59 -477.217850 24.7663 BFGS: 183 22:54:59 -478.081775 25.1382 BFGS: 184 22:55:00 -478.942008 25.5118 BFGS: 185 22:55:00 -479.796861 25.8785 BFGS: 186 22:55:00 -480.645510 26.2418 BFGS: 187 22:55:00 -481.489903 26.5960 BFGS: 188 22:55:00 -482.324386 26.9403 BFGS: 189 22:55:00 -483.151035 27.2756 BFGS: 190 22:55:00 -483.969362 27.5984 BFGS: 191 22:55:00 -484.779575 27.9075 BFGS: 192 22:55:00 -485.580923 28.1979 BFGS: 193 22:55:00 -486.374930 28.4686 BFGS: 194 22:55:00 -487.162045 28.7189 BFGS: 195 22:55:00 -487.940893 28.9437 BFGS: 196 22:55:00 -488.712866 29.1418 BFGS: 197 22:55:00 -489.476870 29.3089 BFGS: 198 22:55:00 -490.235673 29.4427 BFGS: 199 22:55:00 -490.988297 29.5364 BFGS: 200 22:55:00 -491.732249 29.5877 BFGS: 201 22:55:00 -492.471457 29.5961 BFGS: 202 22:55:00 -493.204718 29.5482 BFGS: 203 22:55:00 -493.933451 29.4461 BFGS: 204 22:55:00 -494.657307 29.2793 BFGS: 205 22:55:00 -495.372082 29.0576 BFGS: 206 22:55:00 -496.087238 28.7721 BFGS: 207 22:55:00 -496.796482 28.4098 BFGS: 208 22:55:00 -497.507440 27.9720 BFGS: 209 22:55:00 -498.220283 27.4520 BFGS: 210 22:55:00 -498.936414 26.8481 BFGS: 211 22:55:00 -499.662468 26.1574 BFGS: 212 22:55:00 -500.400804 25.3761 BFGS: 213 22:55:00 -501.160498 24.5082 BFGS: 214 22:55:00 -501.942161 23.5552 BFGS: 215 22:55:00 -502.758589 23.1727 BFGS: 216 22:55:00 -503.622263 23.6014 BFGS: 217 22:55:01 -504.547088 24.0646 BFGS: 218 22:55:01 -505.538369 24.5014 BFGS: 219 22:55:01 -506.586233 24.9767 BFGS: 220 22:55:01 -507.610699 25.3788 BFGS: 221 22:55:01 -508.618479 25.7620 BFGS: 222 22:55:01 -509.614525 26.0663 BFGS: 223 22:55:01 -510.604649 26.3607 BFGS: 224 22:55:01 -511.588769 26.5620 BFGS: 225 22:55:01 -512.573116 26.7524 BFGS: 226 22:55:01 -513.557281 26.8747 BFGS: 227 22:55:01 -514.542296 26.9858 BFGS: 228 22:55:01 -515.528621 27.0271 BFGS: 229 22:55:01 -516.515539 27.0728 BFGS: 230 22:55:01 -517.510267 27.0535 BFGS: 231 22:55:01 -518.506778 27.0540 BFGS: 232 22:55:01 -519.511173 26.9597 BFGS: 233 22:55:01 -520.517318 26.9108 BFGS: 234 22:55:01 -521.533688 26.7413 BFGS: 235 22:55:01 -522.549665 26.6429 BFGS: 236 22:55:01 -523.579958 26.3695 BFGS: 237 22:55:01 -524.600619 26.1865 BFGS: 238 22:55:01 -525.636740 25.7706 BFGS: 239 22:55:01 -526.649128 25.4440 BFGS: 240 22:55:01 -527.675696 24.8482 BFGS: 241 22:55:01 -528.661254 24.3133 BFGS: 242 22:55:01 -529.651450 23.5178 BFGS: 243 22:55:01 -530.591871 22.7430 BFGS: 244 22:55:01 -531.522480 21.7823 BFGS: 245 22:55:01 -532.406489 20.8045 BFGS: 246 22:55:01 -533.273421 19.7238 BFGS: 247 22:55:02 -534.101798 18.6480 BFGS: 248 22:55:02 -534.909795 17.5196 BFGS: 249 22:55:02 -535.685856 16.3809 BFGS: 250 22:55:02 -536.442767 15.2351 BFGS: 251 22:55:02 -537.173476 14.0954 BFGS: 252 22:55:02 -537.887774 12.9606 BFGS: 253 22:55:02 -538.581191 11.8367 BFGS: 254 22:55:02 -539.260933 10.7290 BFGS: 255 22:55:02 -539.924816 10.1927 BFGS: 256 22:55:02 -540.577852 10.0012 BFGS: 257 22:55:02 -541.218742 9.8126 BFGS: 258 22:55:02 -541.851959 9.6160 BFGS: 259 22:55:02 -542.475036 9.4195 BFGS: 260 22:55:02 -543.091840 9.2218 BFGS: 261 22:55:02 -543.701196 9.0217 BFGS: 262 22:55:02 -544.306861 9.1083 BFGS: 263 22:55:02 -544.907419 9.2269 BFGS: 264 22:55:02 -545.505459 9.3594 BFGS: 265 22:55:02 -546.095910 9.5014 BFGS: 266 22:55:02 -546.674396 9.6328 BFGS: 267 22:55:02 -547.245026 9.7894 BFGS: 268 22:55:02 -547.807089 9.9175 BFGS: 269 22:55:02 -548.364243 10.0901 BFGS: 270 22:55:02 -548.910895 10.2135 BFGS: 271 22:55:02 -549.454929 10.4000 BFGS: 272 22:55:02 -549.991158 10.5175 BFGS: 273 22:55:02 -550.525630 10.8427 BFGS: 274 22:55:02 -551.052685 11.4697 BFGS: 275 22:55:02 -551.579066 12.0124 BFGS: 276 22:55:02 -552.100379 12.6549 BFGS: 277 22:55:03 -552.621172 13.2101 BFGS: 278 22:55:03 -553.138350 13.8588 BFGS: 279 22:55:03 -553.655464 14.4185 BFGS: 280 22:55:03 -554.170265 15.0704 BFGS: 281 22:55:03 -554.684646 15.9818 BFGS: 282 22:55:03 -555.197948 16.8642 BFGS: 283 22:55:03 -555.711778 17.7725 BFGS: 284 22:55:03 -556.225089 18.6552 BFGS: 285 22:55:03 -556.739362 19.5533 BFGS: 286 22:55:03 -557.252403 20.4159 BFGS: 287 22:55:03 -557.766541 21.2980 BFGS: 288 22:55:03 -558.280965 22.1616 BFGS: 289 22:55:03 -558.796778 23.0358 BFGS: 290 22:55:03 -559.311949 23.8723 BFGS: 291 22:55:03 -559.827190 24.7233 BFGS: 292 22:55:03 -560.342521 25.5554 BFGS: 293 22:55:03 -560.859160 26.4002 BFGS: 294 22:55:03 -561.375975 27.2275 BFGS: 295 22:55:03 -561.893445 28.0634 BFGS: 296 22:55:03 -562.410793 28.8779 BFGS: 297 22:55:03 -562.929194 29.6981 BFGS: 298 22:55:03 -563.446159 30.4845 BFGS: 299 22:55:03 -563.963179 31.2707 BFGS: 300 22:55:03 -564.481501 32.0620 BFGS: 301 22:55:03 -565.000290 32.8330 BFGS: 302 22:55:03 -565.518735 33.5762 BFGS: 303 22:55:03 -566.038616 34.3221 BFGS: 304 22:55:03 -566.558914 35.0550 BFGS: 305 22:55:03 -567.080665 35.7775 BFGS: 306 22:55:03 -567.603042 36.4786 BFGS: 307 22:55:03 -568.127343 37.1633 BFGS: 308 22:55:03 -568.654462 37.8316 BFGS: 309 22:55:03 -569.183462 38.4786 BFGS: 310 22:55:04 -569.715541 39.1073 BFGS: 311 22:55:04 -570.251082 39.7095 BFGS: 312 22:55:04 -570.788768 40.2784 BFGS: 313 22:55:04 -571.331836 40.8312 BFGS: 314 22:55:04 -571.879324 41.3465 BFGS: 315 22:55:04 -572.431550 41.8305 BFGS: 316 22:55:04 -572.989712 42.2834 BFGS: 317 22:55:04 -573.554451 42.7026 BFGS: 318 22:55:04 -574.124530 43.0748 BFGS: 319 22:55:04 -574.702420 43.4149 BFGS: 320 22:55:04 -575.286621 43.7043 BFGS: 321 22:55:04 -575.879169 43.9546 BFGS: 322 22:55:04 -576.479739 44.1538 BFGS: 323 22:55:04 -577.089232 44.3034 BFGS: 324 22:55:04 -577.705816 44.3918 BFGS: 325 22:55:04 -578.332025 44.4318 BFGS: 326 22:55:04 -578.965863 44.4032 BFGS: 327 22:55:04 -579.609796 44.3178 BFGS: 328 22:55:04 -580.262656 44.1610 BFGS: 329 22:55:04 -580.924139 43.9336 BFGS: 330 22:55:04 -581.595197 43.6353 BFGS: 331 22:55:04 -582.276212 43.2562 BFGS: 332 22:55:04 -582.966047 42.7934 BFGS: 333 22:55:04 -583.665740 42.2440 BFGS: 334 22:55:04 -584.374924 41.5986 BFGS: 335 22:55:04 -585.092858 40.8512 BFGS: 336 22:55:04 -585.819448 40.0068 BFGS: 337 22:55:04 -586.554329 39.0323 BFGS: 338 22:55:04 -587.300345 37.9322 BFGS: 339 22:55:04 -588.052583 36.6813 BFGS: 340 22:55:04 -588.817709 35.2784 BFGS: 341 22:55:04 -589.593426 33.6851 BFGS: 342 22:55:04 -590.382104 31.8753 BFGS: 343 22:55:04 -591.186366 29.7963 BFGS: 344 22:55:04 -592.009669 27.3663 BFGS: 345 22:55:05 -592.862033 24.4587 BFGS: 346 22:55:05 -593.756053 20.7800 BFGS: 347 22:55:05 -594.645768 16.0969 BFGS: 348 22:55:05 -595.324671 11.3134 BFGS: 349 22:55:05 -595.873426 7.8000 BFGS: 350 22:55:05 -596.178281 7.8682 BFGS: 351 22:55:05 -596.405580 7.9245 BFGS: 352 22:55:05 -596.607907 7.9351 BFGS: 353 22:55:05 -596.798665 7.9241 BFGS: 354 22:55:05 -596.979600 7.8993 BFGS: 355 22:55:05 -597.152851 7.8598 BFGS: 356 22:55:05 -597.317468 7.8142 BFGS: 357 22:55:05 -597.474403 7.7634 BFGS: 358 22:55:05 -597.623556 7.7074 BFGS: 359 22:55:05 -597.765687 7.6455 BFGS: 360 22:55:05 -597.902098 7.5886 BFGS: 361 22:55:05 -598.034535 7.5266 BFGS: 362 22:55:05 -598.165078 7.4664 BFGS: 363 22:55:05 -598.295852 7.4058 BFGS: 364 22:55:05 -598.430114 7.3497 BFGS: 365 22:55:05 -598.570860 7.2996 BFGS: 366 22:55:05 -598.719162 7.2513 BFGS: 367 22:55:05 -598.878343 7.2152 BFGS: 368 22:55:05 -599.049309 7.1813 BFGS: 369 22:55:05 -599.233798 7.1540 BFGS: 370 22:55:05 -599.432805 7.1369 BFGS: 371 22:55:05 -599.646559 7.1285 BFGS: 372 22:55:05 -599.873772 7.1273 BFGS: 373 22:55:05 -600.115821 7.2247 BFGS: 374 22:55:05 -600.372038 7.5952 BFGS: 375 22:55:05 -600.642680 7.9793 BFGS: 376 22:55:05 -600.925776 8.3302 BFGS: 377 22:55:05 -601.211578 8.6710 BFGS: 378 22:55:05 -601.500963 8.9789 BFGS: 379 22:55:05 -601.793534 9.2751 BFGS: 380 22:55:06 -602.089514 9.5450 BFGS: 381 22:55:06 -602.389086 9.8078 BFGS: 382 22:55:06 -602.692257 10.0464 BFGS: 383 22:55:06 -602.998899 10.2786 BFGS: 384 22:55:06 -603.308948 10.4931 BFGS: 385 22:55:06 -603.622185 10.7027 BFGS: 386 22:55:06 -603.938865 10.8933 BFGS: 387 22:55:06 -604.258798 11.0794 BFGS: 388 22:55:06 -604.581909 11.2477 BFGS: 389 22:55:06 -604.907995 11.4166 BFGS: 390 22:55:06 -605.236727 11.5728 BFGS: 391 22:55:06 -605.568411 11.7246 BFGS: 392 22:55:06 -605.902911 11.8624 BFGS: 393 22:55:06 -606.240058 12.0008 BFGS: 394 22:55:06 -606.579536 12.1200 BFGS: 395 22:55:06 -606.921368 12.2486 BFGS: 396 22:55:06 -607.265544 12.3544 BFGS: 397 22:55:06 -607.611899 12.4746 BFGS: 398 22:55:06 -607.960479 12.5676 BFGS: 399 22:55:06 -608.311231 12.6788 BFGS: 400 22:55:06 -608.663900 12.7641 BFGS: 401 22:55:06 -609.018235 12.8694 BFGS: 402 22:55:06 -609.374249 12.9442 BFGS: 403 22:55:06 -609.732268 13.0352 BFGS: 404 22:55:06 -610.091512 13.1051 BFGS: 405 22:55:06 -610.452590 13.1917 BFGS: 406 22:55:06 -610.814981 13.2571 BFGS: 407 22:55:06 -611.178686 13.3317 BFGS: 408 22:55:06 -611.543780 13.3987 BFGS: 409 22:55:06 -611.909965 13.4578 BFGS: 410 22:55:06 -612.277146 13.5151 BFGS: 411 22:55:06 -612.645260 13.5672 BFGS: 412 22:55:06 -613.014456 13.6199 BFGS: 413 22:55:06 -613.384007 13.6656 BFGS: 414 22:55:07 -613.754537 13.7099 BFGS: 415 22:55:07 -614.125314 13.7471 BFGS: 416 22:55:07 -614.496731 13.7833 BFGS: 417 22:55:07 -614.868673 13.8143 BFGS: 418 22:55:07 -615.241086 13.8448 BFGS: 419 22:55:07 -615.613876 13.8663 BFGS: 420 22:55:07 -615.987026 13.8873 BFGS: 421 22:55:07 -616.360428 13.9034 BFGS: 422 22:55:07 -616.733614 13.9172 BFGS: 423 22:55:07 -617.107080 13.9293 BFGS: 424 22:55:07 -617.480314 13.9365 BFGS: 425 22:55:07 -617.853436 13.9405 BFGS: 426 22:55:07 -618.226426 13.9389 BFGS: 427 22:55:07 -618.599165 13.9346 BFGS: 428 22:55:07 -618.971540 13.9250 BFGS: 429 22:55:07 -619.343447 13.9122 BFGS: 430 22:55:07 -619.714772 13.8944 BFGS: 431 22:55:07 -620.085409 13.8731 BFGS: 432 22:55:07 -620.455241 13.8469 BFGS: 433 22:55:07 -620.824153 13.8172 BFGS: 434 22:55:07 -621.192102 13.7803 BFGS: 435 22:55:07 -621.558943 13.7410 BFGS: 436 22:55:07 -621.924491 13.7021 BFGS: 437 22:55:07 -622.288455 13.6552 BFGS: 438 22:55:07 -622.650788 13.6109 BFGS: 439 22:55:07 -623.011828 13.5556 BFGS: 440 22:55:07 -623.370676 13.5007 BFGS: 441 22:55:07 -623.727651 13.4388 BFGS: 442 22:55:07 -624.082532 13.3761 BFGS: 443 22:55:07 -624.435137 13.3071 BFGS: 444 22:55:07 -624.785649 13.2334 BFGS: 445 22:55:07 -625.134148 13.1578 BFGS: 446 22:55:08 -625.479698 13.0783 BFGS: 447 22:55:08 -625.822486 12.9950 BFGS: 448 22:55:08 -626.162694 12.9077 BFGS: 449 22:55:08 -626.499840 12.8126 BFGS: 450 22:55:08 -626.834223 12.7196 BFGS: 451 22:55:08 -627.164904 12.6320 BFGS: 452 22:55:08 -627.492162 12.5363 BFGS: 453 22:55:08 -627.815949 12.4411 BFGS: 454 22:55:08 -628.136402 12.3421 BFGS: 455 22:55:08 -628.453406 12.2423 BFGS: 456 22:55:08 -628.766714 12.1352 BFGS: 457 22:55:08 -629.076157 12.0389 BFGS: 458 22:55:08 -629.381525 12.0191 BFGS: 459 22:55:08 -629.683161 12.0656 BFGS: 460 22:55:08 -629.980898 12.1143 BFGS: 461 22:55:08 -630.274982 12.1626 BFGS: 462 22:55:08 -630.565305 12.2095 BFGS: 463 22:55:08 -630.851784 12.2561 BFGS: 464 22:55:08 -631.134724 12.3010 BFGS: 465 22:55:08 -631.414560 12.3477 BFGS: 466 22:55:08 -631.690987 12.3887 BFGS: 467 22:55:08 -631.964443 12.4314 BFGS: 468 22:55:08 -632.235394 12.4705 BFGS: 469 22:55:08 -632.504204 12.5064 BFGS: 470 22:55:08 -632.771275 12.5390 BFGS: 471 22:55:08 -633.037090 12.5679 BFGS: 472 22:55:08 -633.302275 12.5906 BFGS: 473 22:55:08 -633.566697 12.6148 BFGS: 474 22:55:08 -633.831738 12.6294 BFGS: 475 22:55:08 -634.097689 12.6363 BFGS: 476 22:55:08 -634.365106 12.6385 BFGS: 477 22:55:09 -634.635116 12.6322 BFGS: 478 22:55:09 -634.908362 12.6164 BFGS: 479 22:55:09 -635.185145 12.5889 BFGS: 480 22:55:09 -635.466474 12.5510 BFGS: 481 22:55:09 -635.752470 12.4994 BFGS: 482 22:55:09 -636.043967 12.4361 BFGS: 483 22:55:09 -636.341665 12.3580 BFGS: 484 22:55:09 -636.646007 12.2621 BFGS: 485 22:55:09 -636.957474 12.1436 BFGS: 486 22:55:09 -637.275810 12.0123 BFGS: 487 22:55:09 -637.602102 11.8571 BFGS: 488 22:55:09 -637.936332 11.7303 BFGS: 489 22:55:09 -638.279078 11.8331 BFGS: 490 22:55:09 -638.630870 11.9324 BFGS: 491 22:55:09 -638.989113 12.0264 BFGS: 492 22:55:09 -639.344924 12.1089 BFGS: 493 22:55:09 -639.698110 12.1802 BFGS: 494 22:55:09 -640.049999 12.2328 BFGS: 495 22:55:09 -640.401392 12.2711 BFGS: 496 22:55:09 -640.752227 12.2819 BFGS: 497 22:55:09 -641.103113 12.2715 BFGS: 498 22:55:09 -641.456731 12.2317 BFGS: 499 22:55:09 -641.815351 12.1576 BFGS: 500 22:55:09 -642.179280 12.0459 BFGS: 501 22:55:09 -642.552554 11.8863 BFGS: 502 22:55:09 -642.939279 11.6683 BFGS: 503 22:55:09 -643.344636 11.3821 BFGS: 504 22:55:09 -643.769654 11.0054 BFGS: 505 22:55:09 -644.223246 11.3062 BFGS: 506 22:55:09 -644.707677 11.7087 BFGS: 507 22:55:09 -645.225725 12.0829 BFGS: 508 22:55:10 -645.776338 12.4130 BFGS: 509 22:55:10 -646.350411 12.6538 BFGS: 510 22:55:10 -646.937679 12.7983 BFGS: 511 22:55:10 -647.530114 12.8251 BFGS: 512 22:55:10 -648.121866 12.7246 BFGS: 513 22:55:10 -648.708304 12.4900 BFGS: 514 22:55:10 -649.285899 12.1115 BFGS: 515 22:55:10 -649.856273 11.5741 BFGS: 516 22:55:10 -650.416836 10.8601 BFGS: 517 22:55:10 -650.975269 9.9302 BFGS: 518 22:55:10 -651.539401 8.7309 BFGS: 519 22:55:10 -652.014384 7.7033 BFGS: 520 22:55:10 -652.433806 7.4574 BFGS: 521 22:55:10 -652.828909 7.1355 BFGS: 522 22:55:10 -653.213648 6.7609 BFGS: 523 22:55:10 -653.592524 6.3360 BFGS: 524 22:55:10 -653.966102 6.0995 BFGS: 525 22:55:10 -654.330428 6.1382 BFGS: 526 22:55:10 -654.681182 6.0672 BFGS: 527 22:55:10 -655.010804 5.8853 BFGS: 528 22:55:10 -655.311671 5.5970 BFGS: 529 22:55:10 -655.578810 5.1994 BFGS: 530 22:55:10 -655.799380 4.6539 BFGS: 531 22:55:10 -655.955744 3.9617 BFGS: 532 22:55:10 -656.042864 4.2659 BFGS: 533 22:55:10 -656.133785 4.4779 BFGS: 534 22:55:10 -656.218711 4.4897 BFGS: 535 22:55:10 -656.302629 4.4044 BFGS: 536 22:55:10 -656.384631 4.3730 BFGS: 537 22:55:10 -656.463360 4.3027 BFGS: 538 22:55:10 -656.539111 4.1993 BFGS: 539 22:55:10 -656.613849 4.2903 BFGS: 540 22:55:11 -656.691266 4.6330 BFGS: 541 22:55:11 -656.774641 4.9170 BFGS: 542 22:55:11 -656.866187 5.1191 BFGS: 543 22:55:11 -656.966839 5.2220 BFGS: 544 22:55:11 -657.076354 5.2232 BFGS: 545 22:55:11 -657.193784 5.1110 BFGS: 546 22:55:11 -657.317393 4.8771 BFGS: 547 22:55:11 -657.444929 4.5098 BFGS: 548 22:55:11 -657.569136 4.0018 BFGS: 549 22:55:11 -657.683977 3.3460 BFGS: 550 22:55:11 -657.782976 2.5570 BFGS: 551 22:55:11 -657.853541 1.6170 BFGS: 552 22:55:11 -657.872283 1.1884 BFGS: 553 22:55:11 -657.886737 1.0999 BFGS: 554 22:55:11 -657.898857 1.0787 BFGS: 555 22:55:11 -657.907709 1.0422 BFGS: 556 22:55:11 -657.919636 0.9663 BFGS: 557 22:55:11 -657.933274 0.8259 BFGS: 558 22:55:11 -657.943022 0.6025 BFGS: 559 22:55:11 -657.946467 0.3909 BFGS: 560 22:55:11 -657.947472 0.2616 BFGS: 561 22:55:11 -657.947976 0.1715 BFGS: 562 22:55:11 -657.948305 0.1072 BFGS: 563 22:55:11 -657.948522 0.0719 BFGS: 564 22:55:11 -657.948638 0.0658 BFGS: 565 22:55:11 -657.948808 0.0406 BFGS: 566 22:55:11 -657.948871 0.0189 BFGS: 567 22:55:11 -657.948891 0.0091 BFGS: 568 22:55:11 -657.948893 0.0060 BFGS: 569 22:55:11 -657.948893 0.0030 BFGS: 570 22:55:11 -657.948893 0.0007 BFGS: 571 22:55:12 -657.948893 0.0002 BFGS: 572 22:55:12 -657.948893 0.0000 BFGS: 573 22:55:12 -657.948893 0.0000 BFGS: 574 22:55:12 -657.948893 0.0000 BFGS: 575 22:55:12 -657.948893 0.0000 BFGS: 576 22:55:12 -657.948893 0.0000 BFGS: 577 22:55:12 -657.948893 0.0000 BFGS: 578 22:55:12 -657.948893 0.0000 BFGS: 579 22:55:12 -657.948893 0.0000 BFGS: 580 22:55:12 -657.948893 0.0000 BFGS: 581 22:55:12 -657.948893 0.0000 BFGS: 582 22:55:12 -657.948893 0.0000 BFGS: 583 22:55:12 -657.948893 0.0000 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