element(s): ['O', 'V'] AFLOW prototype label: A11B6_aP34_2_11i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.556', '1.2848452', '1.7521418', '89.1635', '99.9206', '108.6079', '0.48336608', '0.18215409', '0.06585609', '0.89957119', '0.6424394', '0.46908703', '0.41273034', '0.70189661', '0.42609484', '0.12467623', '0.023437598', '0.39642348', '0.63045737', '0.062543871', '0.34389042', '0.42962833', '0.36125678', '0.29446272', '0.93280461', '0.41457304', '0.24619176', '0.66491226', '0.74028814', '0.21140444', '0.18107437', '0.80067633', '0.14518217', '0.99631698', '0.096013946', '0.10946793', '0.20077707', '0.45135812', '0.028909159', '0.8197028', '0.29926114', '0.064694746', '0.82594028', '0.80220532', '0.070010039', '0.29619398', '0.56932661', '0.2394542', '0.32716542', '0.083603983', '0.24826853', '0.77229927', '0.84308237', '0.42247959', '0.75724089', '0.35210251', '0.41046297'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.48336608 0.18215409 0.06585609] [0.89957119 0.6424394 0.46908703] [0.41273034 0.70189661 0.42609484] [0.12467623 0.0234376 0.39642348] [0.63045737 0.06254387 0.34389042] [0.42962833 0.36125678 0.29446272] [0.93280461 0.41457304 0.24619176] [0.66491226 0.74028814 0.21140444] [0.18107437 0.80067633 0.14518217] [0.99631698 0.09601395 0.10946793] [0.20077707 0.45135812 0.02890916] [0.8197028 0.29926114 0.06469475] [0.82594028 0.80220532 0.07001004] [0.29619398 0.56932661 0.2394542 ] [0.32716542 0.08360398 0.24826853] [0.77229927 0.84308237 0.42247959] [0.75724089 0.35210251 0.41046297]] spacegroup = 2 cell = [[5.556, 0, 0], [-2.2778557707204, 6.7654255629484, 0], [-1.6771604365158, -0.41472364971313, 9.5803661294626]] ========================================= Step Time Energy fmax BFGS: 0 12:35:19 -213.697115 282.2087 BFGS: 1 12:35:19 -292.106919 107.7142 BFGS: 2 12:35:19 -313.442546 171.2378 BFGS: 3 12:35:19 -328.300109 112.3745 BFGS: 4 12:35:19 -339.399433 106.7781 BFGS: 5 12:35:19 -349.490561 96.7992 BFGS: 6 12:35:19 -359.160925 89.3795 BFGS: 7 12:35:19 -368.820728 79.7019 BFGS: 8 12:35:19 -378.620242 71.7151 BFGS: 9 12:35:19 -388.900683 62.5973 BFGS: 10 12:35:19 -399.621858 52.2768 BFGS: 11 12:35:19 -410.452015 42.7314 BFGS: 12 12:35:19 -420.690527 35.4144 BFGS: 13 12:35:19 -430.409643 28.5638 BFGS: 14 12:35:19 -439.753266 23.4788 BFGS: 15 12:35:19 -449.060984 21.1908 BFGS: 16 12:35:20 -457.626454 18.6778 BFGS: 17 12:35:20 -465.568766 17.1509 BFGS: 18 12:35:20 -472.750147 15.5017 BFGS: 19 12:35:20 -479.227969 15.7714 BFGS: 20 12:35:20 -485.362058 15.6897 BFGS: 21 12:35:20 -491.318144 16.5085 BFGS: 22 12:35:20 -496.696057 17.3520 BFGS: 23 12:35:20 -501.542570 18.5326 BFGS: 24 12:35:20 -506.084853 19.4572 BFGS: 25 12:35:20 -510.389056 18.7570 BFGS: 26 12:35:20 -514.841528 13.6125 BFGS: 27 12:35:20 -520.038764 12.1587 BFGS: 28 12:35:20 -525.571537 10.9846 BFGS: 29 12:35:20 -530.703993 10.8315 BFGS: 30 12:35:20 -535.286907 11.7697 BFGS: 31 12:35:20 -539.620007 12.6082 BFGS: 32 12:35:20 -543.896735 13.3713 BFGS: 33 12:35:20 -548.163161 14.3661 BFGS: 34 12:35:20 -552.426262 16.4441 BFGS: 35 12:35:20 -556.619839 18.7417 BFGS: 36 12:35:20 -560.716569 20.6044 BFGS: 37 12:35:20 -564.508918 22.2787 BFGS: 38 12:35:20 -567.968772 23.0260 BFGS: 39 12:35:20 -571.320175 23.5388 BFGS: 40 12:35:20 -574.652994 23.7276 BFGS: 41 12:35:20 -577.965121 23.7061 BFGS: 42 12:35:20 -581.120749 23.3587 BFGS: 43 12:35:20 -583.961580 22.8608 BFGS: 44 12:35:20 -586.512001 22.2541 BFGS: 45 12:35:20 -588.965822 21.7240 BFGS: 46 12:35:21 -591.256175 21.2298 BFGS: 47 12:35:21 -593.216784 21.1299 BFGS: 48 12:35:21 -594.982867 21.4377 BFGS: 49 12:35:21 -596.749955 21.1854 BFGS: 50 12:35:21 -598.503061 21.4807 BFGS: 51 12:35:21 -600.258419 21.9078 BFGS: 52 12:35:21 -601.990807 22.6094 BFGS: 53 12:35:21 -603.528076 23.5235 BFGS: 54 12:35:21 -605.684133 23.4160 BFGS: 55 12:35:21 -607.542943 24.2611 BFGS: 56 12:35:21 -609.234714 24.4711 BFGS: 57 12:35:21 -610.866989 24.3763 BFGS: 58 12:35:21 -612.462530 24.4498 BFGS: 59 12:35:21 -614.072363 24.1960 BFGS: 60 12:35:21 -615.686718 24.0171 BFGS: 61 12:35:21 -617.279812 24.0770 BFGS: 62 12:35:21 -618.781530 23.8344 BFGS: 63 12:35:21 -620.124851 23.7756 BFGS: 64 12:35:22 -621.406579 23.6202 BFGS: 65 12:35:22 -622.656941 23.5249 BFGS: 66 12:35:22 -623.898417 23.5015 BFGS: 67 12:35:22 -625.142439 23.4622 BFGS: 68 12:35:22 -626.393387 23.4639 BFGS: 69 12:35:22 -627.653093 23.4580 BFGS: 70 12:35:22 -628.920744 23.4589 BFGS: 71 12:35:22 -630.193789 23.4501 BFGS: 72 12:35:22 -631.470142 23.4352 BFGS: 73 12:35:22 -632.748293 23.4102 BFGS: 74 12:35:22 -634.027863 23.3783 BFGS: 75 12:35:22 -635.309837 23.3288 BFGS: 76 12:35:22 -636.593338 23.2746 BFGS: 77 12:35:22 -637.878256 23.2000 BFGS: 78 12:35:22 -639.164839 23.1163 BFGS: 79 12:35:22 -640.450858 23.0278 BFGS: 80 12:35:23 -641.740112 22.9202 BFGS: 81 12:35:23 -643.028852 22.8100 BFGS: 82 12:35:23 -644.323341 22.6751 BFGS: 83 12:35:23 -645.614893 22.5526 BFGS: 84 12:35:23 -646.913098 22.4021 BFGS: 85 12:35:23 -648.214936 22.2540 BFGS: 86 12:35:23 -649.522007 22.0851 BFGS: 87 12:35:23 -650.833408 21.9142 BFGS: 88 12:35:23 -652.149901 21.7233 BFGS: 89 12:35:23 -653.471382 21.5311 BFGS: 90 12:35:23 -654.797262 21.3248 BFGS: 91 12:35:23 -656.127686 21.1200 BFGS: 92 12:35:23 -657.462125 20.9064 BFGS: 93 12:35:23 -658.800753 20.7026 BFGS: 94 12:35:23 -660.143881 20.4965 BFGS: 95 12:35:23 -661.490295 20.3055 BFGS: 96 12:35:24 -662.840797 20.1355 BFGS: 97 12:35:24 -664.193909 19.9764 BFGS: 98 12:35:24 -665.551077 19.8587 BFGS: 99 12:35:24 -666.909982 19.7574 BFGS: 100 12:35:24 -668.273464 19.9137 BFGS: 101 12:35:24 -669.639637 20.3052 BFGS: 102 12:35:24 -671.010144 20.6762 BFGS: 103 12:35:24 -672.381481 21.0985 BFGS: 104 12:35:24 -673.756115 21.4890 BFGS: 105 12:35:24 -675.129142 21.9302 BFGS: 106 12:35:24 -676.506631 22.2991 BFGS: 107 12:35:24 -677.875363 22.7386 BFGS: 108 12:35:24 -679.245452 23.0411 BFGS: 109 12:35:24 -680.610309 23.4334 BFGS: 110 12:35:24 -681.983204 23.6837 BFGS: 111 12:35:25 -683.365187 24.0053 BFGS: 112 12:35:25 -684.758333 24.6965 BFGS: 113 12:35:25 -686.160777 25.4179 BFGS: 114 12:35:25 -687.563528 25.9931 BFGS: 115 12:35:25 -688.954484 26.3318 BFGS: 116 12:35:25 -690.309850 26.4328 BFGS: 117 12:35:25 -691.615612 26.1372 BFGS: 118 12:35:25 -692.875242 25.9009 BFGS: 119 12:35:25 -694.104372 25.9846 BFGS: 120 12:35:25 -695.320533 26.1638 BFGS: 121 12:35:25 -696.532162 26.3843 BFGS: 122 12:35:25 -697.747858 26.5632 BFGS: 123 12:35:25 -698.967057 26.7520 BFGS: 124 12:35:26 -700.190274 26.9297 BFGS: 125 12:35:26 -701.415553 27.1037 BFGS: 126 12:35:26 -702.642606 27.2833 BFGS: 127 12:35:26 -703.873590 27.4587 BFGS: 128 12:35:26 -705.110669 27.6603 BFGS: 129 12:35:26 -706.351611 27.8377 BFGS: 130 12:35:26 -707.598145 28.0928 BFGS: 131 12:35:26 -708.839460 28.2664 BFGS: 132 12:35:26 -710.078390 28.5596 BFGS: 133 12:35:26 -711.298544 28.7659 BFGS: 134 12:35:26 -712.496463 29.0241 BFGS: 135 12:35:26 -713.662709 29.2738 BFGS: 136 12:35:27 -714.794606 29.4558 BFGS: 137 12:35:27 -715.898775 29.7207 BFGS: 138 12:35:27 -716.976984 29.9554 BFGS: 139 12:35:27 -718.042773 30.7985 BFGS: 140 12:35:27 -719.097698 31.3041 BFGS: 141 12:35:27 -720.155101 31.9617 BFGS: 142 12:35:27 -721.218052 32.4755 BFGS: 143 12:35:27 -722.300576 33.0863 BFGS: 144 12:35:27 -723.404427 33.5707 BFGS: 145 12:35:27 -724.558636 34.2044 BFGS: 146 12:35:27 -725.764235 34.5916 BFGS: 147 12:35:27 -727.108030 34.9015 BFGS: 148 12:35:28 -728.653818 34.3672 BFGS: 149 12:35:28 -730.457630 32.9500 BFGS: 150 12:35:28 -732.308836 31.8201 BFGS: 151 12:35:28 -734.130408 32.0756 BFGS: 152 12:35:28 -735.860960 32.0384 BFGS: 153 12:35:28 -737.434920 32.0968 BFGS: 154 12:35:28 -738.912160 31.9612 BFGS: 155 12:35:28 -740.296516 31.7978 BFGS: 156 12:35:28 -741.669441 31.5901 BFGS: 157 12:35:28 -743.036530 31.2005 BFGS: 158 12:35:28 -744.454026 30.8753 BFGS: 159 12:35:28 -745.946943 30.2276 BFGS: 160 12:35:28 -747.501062 29.9667 BFGS: 161 12:35:28 -749.073489 29.4698 BFGS: 162 12:35:28 -750.477099 29.4814 BFGS: 163 12:35:28 -751.774739 28.7366 BFGS: 164 12:35:28 -752.999042 28.6931 BFGS: 165 12:35:28 -754.182854 28.2181 BFGS: 166 12:35:29 -755.344461 27.9496 BFGS: 167 12:35:29 -756.501665 27.5526 BFGS: 168 12:35:29 -757.661798 27.2152 BFGS: 169 12:35:29 -758.838162 26.8026 BFGS: 170 12:35:29 -760.035839 26.3870 BFGS: 171 12:35:29 -761.276760 25.9369 BFGS: 172 12:35:29 -762.551340 25.4105 BFGS: 173 12:35:29 -763.752452 25.0102 BFGS: 174 12:35:29 -764.943690 24.5108 BFGS: 175 12:35:29 -766.139037 24.1781 BFGS: 176 12:35:29 -767.374170 23.7563 BFGS: 177 12:35:30 -768.651190 23.5098 BFGS: 178 12:35:30 -769.945669 23.0635 BFGS: 179 12:35:30 -771.288353 22.8475 BFGS: 180 12:35:30 -772.617455 22.3308 BFGS: 181 12:35:30 -773.982129 21.9979 BFGS: 182 12:35:30 -775.306648 21.4204 BFGS: 183 12:35:30 -776.619719 21.2263 BFGS: 184 12:35:30 -777.889997 21.0187 BFGS: 185 12:35:30 -779.157752 20.7817 BFGS: 186 12:35:30 -780.421375 20.4875 BFGS: 187 12:35:31 -781.725185 20.2296 BFGS: 188 12:35:31 -783.114290 19.9276 BFGS: 189 12:35:31 -784.675173 19.7327 BFGS: 190 12:35:31 -786.444276 19.5173 BFGS: 191 12:35:31 -787.914063 19.5025 BFGS: 192 12:35:31 -789.246571 19.3467 BFGS: 193 12:35:31 -790.564591 19.2358 BFGS: 194 12:35:31 -791.891843 19.0243 BFGS: 195 12:35:31 -793.266822 18.7863 BFGS: 196 12:35:31 -794.659283 18.5722 BFGS: 197 12:35:31 -796.087115 18.3072 BFGS: 198 12:35:31 -797.511944 18.1133 BFGS: 199 12:35:31 -798.967720 17.8851 BFGS: 200 12:35:31 -800.425488 17.6623 BFGS: 201 12:35:32 -801.939052 17.4895 BFGS: 202 12:35:32 -803.470742 17.2062 BFGS: 203 12:35:32 -805.000063 17.1438 BFGS: 204 12:35:32 -806.486126 16.8818 BFGS: 205 12:35:32 -808.027179 16.7871 BFGS: 206 12:35:32 -809.696942 16.5101 BFGS: 207 12:35:32 -811.513795 16.4508 BFGS: 208 12:35:32 -813.578079 16.3469 BFGS: 209 12:35:32 -815.599240 16.1060 BFGS: 210 12:35:33 -817.488692 15.8685 BFGS: 211 12:35:33 -819.092588 15.1555 BFGS: 212 12:35:33 -820.495421 14.5104 BFGS: 213 12:35:33 -821.791537 13.8967 BFGS: 214 12:35:33 -822.961175 13.5334 BFGS: 215 12:35:33 -824.058580 13.1999 BFGS: 216 12:35:33 -825.073868 12.7352 BFGS: 217 12:35:33 -826.021132 12.4365 BFGS: 218 12:35:33 -826.911533 11.9998 BFGS: 219 12:35:33 -827.742501 11.5410 BFGS: 220 12:35:33 -828.526286 11.2784 BFGS: 221 12:35:33 -829.261019 10.6772 BFGS: 222 12:35:33 -829.951326 10.5078 BFGS: 223 12:35:34 -830.603687 10.0336 BFGS: 224 12:35:34 -831.215703 9.6993 BFGS: 225 12:35:34 -831.783132 9.4725 BFGS: 226 12:35:34 -832.310997 9.0494 BFGS: 227 12:35:34 -832.792754 8.9472 BFGS: 228 12:35:34 -833.249965 8.9806 BFGS: 229 12:35:34 -833.675655 9.4024 BFGS: 230 12:35:34 -834.086488 9.9234 BFGS: 231 12:35:34 -834.479500 10.3403 BFGS: 232 12:35:35 -834.864178 10.7924 BFGS: 233 12:35:35 -835.240305 11.1708 BFGS: 234 12:35:35 -835.613571 11.5500 BFGS: 235 12:35:35 -835.984646 11.8808 BFGS: 236 12:35:35 -836.356511 12.1882 BFGS: 237 12:35:35 -836.729975 12.4667 BFGS: 238 12:35:35 -837.105498 12.7052 BFGS: 239 12:35:35 -837.484473 12.9297 BFGS: 240 12:35:35 -837.865437 13.1086 BFGS: 241 12:35:36 -838.249802 13.2739 BFGS: 242 12:35:36 -838.634330 13.4006 BFGS: 243 12:35:36 -839.020753 13.5077 BFGS: 244 12:35:36 -839.403776 13.5940 BFGS: 245 12:35:36 -839.786029 13.6598 BFGS: 246 12:35:36 -840.158882 13.7154 BFGS: 247 12:35:36 -840.524324 13.7465 BFGS: 248 12:35:36 -840.874554 13.7672 BFGS: 249 12:35:36 -841.218785 13.7382 BFGS: 250 12:35:37 -841.559660 13.6791 BFGS: 251 12:35:37 -841.902844 13.5644 BFGS: 252 12:35:37 -842.244198 13.4287 BFGS: 253 12:35:37 -842.584993 13.2417 BFGS: 254 12:35:37 -842.921317 13.0366 BFGS: 255 12:35:37 -843.255134 12.7844 BFGS: 256 12:35:37 -843.584267 12.5087 BFGS: 257 12:35:37 -843.913308 12.1789 BFGS: 258 12:35:38 -844.242129 11.8230 BFGS: 259 12:35:38 -844.575487 11.4129 BFGS: 260 12:35:38 -844.915264 10.9722 BFGS: 261 12:35:38 -845.266697 10.4747 BFGS: 262 12:35:38 -845.629232 9.9531 BFGS: 263 12:35:38 -846.002665 9.3887 BFGS: 264 12:35:38 -846.384575 8.8375 BFGS: 265 12:35:39 -846.791764 8.2124 BFGS: 266 12:35:39 -847.200045 7.6870 BFGS: 267 12:35:39 -847.669206 7.1369 BFGS: 268 12:35:39 -848.151811 7.5205 BFGS: 269 12:35:39 -848.656100 7.4021 BFGS: 270 12:35:39 -849.238566 7.6537 BFGS: 271 12:35:39 -849.821598 7.6908 BFGS: 272 12:35:39 -850.262847 7.1008 BFGS: 273 12:35:39 -850.675548 6.8343 BFGS: 274 12:35:39 -851.055391 6.8760 BFGS: 275 12:35:39 -851.433819 7.1942 BFGS: 276 12:35:39 -851.795858 7.3649 BFGS: 277 12:35:39 -852.141497 7.5566 BFGS: 278 12:35:39 -852.486544 7.7181 BFGS: 279 12:35:39 -852.829904 7.8908 BFGS: 280 12:35:39 -853.183566 8.0799 BFGS: 281 12:35:39 -853.544404 8.2690 BFGS: 282 12:35:39 -853.920360 8.5547 BFGS: 283 12:35:39 -854.309628 8.8149 BFGS: 284 12:35:39 -854.715009 9.1016 BFGS: 285 12:35:39 -855.135377 9.3606 BFGS: 286 12:35:39 -855.571094 9.8555 BFGS: 287 12:35:39 -856.022111 10.3654 BFGS: 288 12:35:39 -856.481656 10.9127 BFGS: 289 12:35:39 -856.939441 11.4264 BFGS: 290 12:35:40 -857.398799 11.9484 BFGS: 291 12:35:40 -857.857630 12.4191 BFGS: 292 12:35:40 -858.318737 12.8748 BFGS: 293 12:35:40 -858.780109 13.2606 BFGS: 294 12:35:40 -859.245118 13.6203 BFGS: 295 12:35:40 -859.711308 13.8851 BFGS: 296 12:35:40 -860.182185 14.1248 BFGS: 297 12:35:40 -860.653389 14.2303 BFGS: 298 12:35:40 -861.131306 14.3431 BFGS: 299 12:35:40 -861.608509 14.2627 BFGS: 300 12:35:40 -862.094283 14.2392 BFGS: 301 12:35:40 -862.580879 13.9783 BFGS: 302 12:35:40 -863.077570 13.7792 BFGS: 303 12:35:40 -863.582422 13.3774 BFGS: 304 12:35:40 -864.099352 12.9854 BFGS: 305 12:35:40 -864.633212 12.4305 BFGS: 306 12:35:40 -865.182199 11.8386 BFGS: 307 12:35:40 -865.758689 11.1157 BFGS: 308 12:35:40 -866.352025 10.6820 BFGS: 309 12:35:40 -866.989198 10.6097 BFGS: 310 12:35:40 -867.646427 10.8425 BFGS: 311 12:35:40 -868.369142 10.7865 BFGS: 312 12:35:40 -869.117209 11.0445 BFGS: 313 12:35:40 -869.947281 11.1067 BFGS: 314 12:35:41 -870.648411 11.2667 BFGS: 315 12:35:41 -871.280120 11.3478 BFGS: 316 12:35:41 -871.843423 11.4006 BFGS: 317 12:35:41 -872.384717 11.4055 BFGS: 318 12:35:41 -872.891459 11.3676 BFGS: 319 12:35:41 -873.384966 11.2663 BFGS: 320 12:35:41 -873.855716 11.1174 BFGS: 321 12:35:41 -874.313763 10.9179 BFGS: 322 12:35:41 -874.755217 10.6777 BFGS: 323 12:35:41 -875.184812 10.4120 BFGS: 324 12:35:41 -875.602546 10.1156 BFGS: 325 12:35:41 -876.010162 9.8160 BFGS: 326 12:35:41 -876.409163 9.4992 BFGS: 327 12:35:42 -876.799772 9.1959 BFGS: 328 12:35:42 -877.182626 8.8765 BFGS: 329 12:35:42 -877.557736 8.5820 BFGS: 330 12:35:42 -877.925442 8.4228 BFGS: 331 12:35:42 -878.284746 8.3534 BFGS: 332 12:35:42 -878.635262 8.2833 BFGS: 333 12:35:42 -878.976191 8.2085 BFGS: 334 12:35:42 -879.307209 8.1333 BFGS: 335 12:35:42 -879.627083 8.0593 BFGS: 336 12:35:42 -879.934865 7.9806 BFGS: 337 12:35:42 -880.229645 7.9044 BFGS: 338 12:35:42 -880.510624 7.8240 BFGS: 339 12:35:42 -880.776647 7.7421 BFGS: 340 12:35:43 -881.026750 7.6781 BFGS: 341 12:35:43 -881.260658 7.6181 BFGS: 342 12:35:43 -881.477009 7.5307 BFGS: 343 12:35:43 -881.675480 7.3946 BFGS: 344 12:35:43 -881.855186 7.2872 BFGS: 345 12:35:43 -882.014363 7.1753 BFGS: 346 12:35:43 -882.153350 7.0646 BFGS: 347 12:35:43 -882.281282 6.9164 BFGS: 348 12:35:43 -882.408393 6.7517 BFGS: 349 12:35:43 -882.552818 6.6460 BFGS: 350 12:35:44 -882.698866 6.5306 BFGS: 351 12:35:44 -882.856689 7.0388 BFGS: 352 12:35:44 -883.005045 7.2610 BFGS: 353 12:35:44 -883.142424 7.4010 BFGS: 354 12:35:44 -883.266364 7.6518 BFGS: 355 12:35:44 -883.374933 7.7163 BFGS: 356 12:35:44 -883.475304 7.8668 BFGS: 357 12:35:44 -883.568139 7.9189 BFGS: 358 12:35:44 -883.658437 7.9928 BFGS: 359 12:35:44 -883.745581 8.0069 BFGS: 360 12:35:45 -883.832223 8.0335 BFGS: 361 12:35:45 -883.917224 8.0092 BFGS: 362 12:35:45 -884.002047 7.9950 BFGS: 363 12:35:45 -884.085828 7.9316 BFGS: 364 12:35:45 -884.169726 7.8814 BFGS: 365 12:35:45 -884.252479 7.7801 BFGS: 366 12:35:45 -884.334871 7.6926 BFGS: 367 12:35:45 -884.415665 7.5576 BFGS: 368 12:35:45 -884.495897 7.4283 BFGS: 369 12:35:45 -884.575006 7.2557 BFGS: 370 12:35:45 -884.653387 7.0836 BFGS: 371 12:35:45 -884.730639 6.8707 BFGS: 372 12:35:46 -884.807238 6.6569 BFGS: 373 12:35:46 -884.883028 6.4052 BFGS: 374 12:35:46 -884.958734 6.1491 BFGS: 375 12:35:46 -885.034641 6.0103 BFGS: 376 12:35:46 -885.110858 6.0766 BFGS: 377 12:35:46 -885.188148 6.0956 BFGS: 378 12:35:46 -885.266857 6.0999 BFGS: 379 12:35:46 -885.347317 6.0387 BFGS: 380 12:35:46 -885.429451 5.9604 BFGS: 381 12:35:46 -885.514178 5.7856 BFGS: 382 12:35:46 -885.600621 5.6033 BFGS: 383 12:35:46 -885.688434 5.2563 BFGS: 384 12:35:47 -885.776193 4.9415 BFGS: 385 12:35:47 -885.862745 4.2959 BFGS: 386 12:35:47 -885.944066 4.0380 BFGS: 387 12:35:47 -886.014885 3.7710 BFGS: 388 12:35:47 -886.083893 3.6835 BFGS: 389 12:35:47 -886.157628 3.8076 BFGS: 390 12:35:47 -886.237968 3.8979 BFGS: 391 12:35:47 -886.311232 3.7477 BFGS: 392 12:35:47 -886.366448 3.3291 BFGS: 393 12:35:47 -886.416494 3.0940 BFGS: 394 12:35:47 -886.462504 3.0207 BFGS: 395 12:35:47 -886.510670 2.8415 BFGS: 396 12:35:47 -886.566820 2.6925 BFGS: 397 12:35:48 -886.618397 2.5049 BFGS: 398 12:35:48 -886.665503 2.3985 BFGS: 399 12:35:48 -886.711164 2.4955 BFGS: 400 12:35:48 -886.755554 2.5960 BFGS: 401 12:35:48 -886.799784 2.6918 BFGS: 402 12:35:48 -886.844100 2.7511 BFGS: 403 12:35:48 -886.889830 2.7864 BFGS: 404 12:35:48 -886.936799 2.7857 BFGS: 405 12:35:48 -886.985744 2.7518 BFGS: 406 12:35:48 -887.037732 2.6722 BFGS: 407 12:35:48 -887.092791 2.5416 BFGS: 408 12:35:48 -887.151468 2.3448 BFGS: 409 12:35:48 -887.214472 2.0499 BFGS: 410 12:35:49 -887.270089 1.6737 BFGS: 411 12:35:49 -887.317112 1.1817 BFGS: 412 12:35:49 -887.341021 1.2392 BFGS: 413 12:35:49 -887.360510 1.2116 BFGS: 414 12:35:49 -887.368983 1.2080 BFGS: 415 12:35:49 -887.376979 1.1712 BFGS: 416 12:35:49 -887.385753 1.0676 BFGS: 417 12:35:49 -887.393636 0.9232 BFGS: 418 12:35:49 -887.398142 0.8359 BFGS: 419 12:35:49 -887.400762 0.8069 BFGS: 420 12:35:49 -887.403749 0.7557 BFGS: 421 12:35:49 -887.407344 0.7202 BFGS: 422 12:35:50 -887.410338 0.6831 BFGS: 423 12:35:50 -887.412216 0.6649 BFGS: 424 12:35:50 -887.413752 0.6577 BFGS: 425 12:35:50 -887.415571 0.6680 BFGS: 426 12:35:50 -887.418084 0.7196 BFGS: 427 12:35:50 -887.420092 0.7155 BFGS: 428 12:35:50 -887.421855 0.7186 BFGS: 429 12:35:50 -887.423014 0.6969 BFGS: 430 12:35:50 -887.424412 0.6793 BFGS: 431 12:35:50 -887.425543 0.6594 BFGS: 432 12:35:50 -887.426852 0.6392 BFGS: 433 12:35:50 -887.428202 0.6171 BFGS: 434 12:35:50 -887.430035 0.5638 BFGS: 435 12:35:51 -887.431838 0.5122 BFGS: 436 12:35:51 -887.433801 0.5101 BFGS: 437 12:35:51 -887.435751 0.5214 BFGS: 438 12:35:51 -887.437858 0.4981 BFGS: 439 12:35:51 -887.439548 0.4474 BFGS: 440 12:35:51 -887.440663 0.3922 BFGS: 441 12:35:51 -887.441393 0.3691 BFGS: 442 12:35:51 -887.442001 0.4327 BFGS: 443 12:35:52 -887.442693 0.4690 BFGS: 444 12:35:52 -887.443388 0.4555 BFGS: 445 12:35:52 -887.444052 0.4056 BFGS: 446 12:35:52 -887.444561 0.3483 BFGS: 447 12:35:52 -887.444918 0.3019 BFGS: 448 12:35:52 -887.445140 0.2887 BFGS: 449 12:35:52 -887.445355 0.2880 BFGS: 450 12:35:52 -887.445625 0.2938 BFGS: 451 12:35:52 -887.445943 0.2752 BFGS: 452 12:35:52 -887.446212 0.2360 BFGS: 453 12:35:52 -887.446374 0.1915 BFGS: 454 12:35:52 -887.446459 0.1649 BFGS: 455 12:35:52 -887.446506 0.1496 BFGS: 456 12:35:52 -887.446535 0.1429 BFGS: 457 12:35:52 -887.446559 0.1402 BFGS: 458 12:35:53 -887.446590 0.1406 BFGS: 459 12:35:53 -887.446631 0.1412 BFGS: 460 12:35:53 -887.446674 0.1390 BFGS: 461 12:35:53 -887.446710 0.1324 BFGS: 462 12:35:53 -887.446744 0.1240 BFGS: 463 12:35:53 -887.446786 0.1127 BFGS: 464 12:35:53 -887.446838 0.0986 BFGS: 465 12:35:53 -887.446894 0.0819 BFGS: 466 12:35:53 -887.446946 0.0715 BFGS: 467 12:35:54 -887.446995 0.0647 BFGS: 468 12:35:54 -887.447041 0.0562 BFGS: 469 12:35:54 -887.447083 0.0447 BFGS: 470 12:35:54 -887.447117 0.0384 BFGS: 471 12:35:54 -887.447146 0.0333 BFGS: 472 12:35:54 -887.447171 0.0310 BFGS: 473 12:35:54 -887.447190 0.0197 BFGS: 474 12:35:54 -887.447202 0.0162 BFGS: 475 12:35:54 -887.447207 0.0161 BFGS: 476 12:35:54 -887.447211 0.0164 BFGS: 477 12:35:55 -887.447213 0.0162 BFGS: 478 12:35:55 -887.447214 0.0153 BFGS: 479 12:35:55 -887.447215 0.0145 BFGS: 480 12:35:55 -887.447215 0.0135 BFGS: 481 12:35:55 -887.447216 0.0130 BFGS: 482 12:35:55 -887.447217 0.0122 BFGS: 483 12:35:55 -887.447219 0.0109 BFGS: 484 12:35:55 -887.447220 0.0097 BFGS: 485 12:35:55 -887.447222 0.0087 BFGS: 486 12:35:55 -887.447224 0.0076 BFGS: 487 12:35:55 -887.447225 0.0058 BFGS: 488 12:35:56 -887.447225 0.0032 BFGS: 489 12:35:56 -887.447226 0.0019 BFGS: 490 12:35:56 -887.447226 0.0012 BFGS: 491 12:35:56 -887.447226 0.0008 BFGS: 492 12:35:56 -887.447226 0.0003 BFGS: 493 12:35:56 -887.447226 0.0001 BFGS: 494 12:35:56 -887.447226 0.0000 BFGS: 495 12:35:56 -887.447226 0.0000 BFGS: 496 12:35:56 -887.447226 0.0000 BFGS: 497 12:35:56 -887.447226 0.0000 BFGS: 498 12:35:57 -887.447226 0.0000 BFGS: 499 12:35:57 -887.447226 0.0000 BFGS: 500 12:35:57 -887.447226 0.0000 BFGS: 501 12:35:57 -887.447226 0.0000 BFGS: 502 12:35:57 -887.447226 0.0000 BFGS: 503 12:35:57 -887.447226 0.0000 BFGS: 504 12:35:57 -887.447226 0.0000 BFGS: 505 12:35:57 -887.447226 0.0000 BFGS: 506 12:35:57 -887.447226 0.0000 BFGS: 507 12:35:58 -887.447226 0.0000 BFGS: 508 12:35:58 -887.447226 0.0000 BFGS: 509 12:35:58 -887.447226 0.0000 BFGS: 510 12:35:58 -887.447226 0.0000 BFGS: 511 12:35:58 -887.447226 0.0000 BFGS: 512 12:35:58 -887.447226 0.0000 BFGS: 513 12:35:59 -887.447226 0.0000 BFGS: 514 12:35:59 -887.447226 0.0000 BFGS: 515 12:35:59 -887.447226 0.0000 BFGS: 516 12:35:59 -887.447226 0.0000 Minimization converged after 516 steps. Maximum force component: 7.252486764787458e-09 eV/Angstrom Maximum stress component: 3.8224133067060405e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.41912491 0.88471704 0.99880094] [0.58087509 0.11528296 0.00119906] [0.71473643 0.48288796 0.60664723] [0.28526357 0.51711204 0.39335277] [0.01979796 0.71986087 0.28690603] [0.98020204 0.28013913 0.71309397] [0.98223716 0.94930555 0.33181551] [0.01776284 0.05069445 0.66818449] [0.00132851 0.1579404 0.25247338] [0.99867149 0.8420596 0.74752662] [0.1648466 0.31045344 0.33965335] [0.8351534 0.68954656 0.66034665] [0.0486955 0.50738038 0.35120433] [0.9513045 0.49261962 0.64879567] [0.42685 0.36512987 0.34430908] [0.57315 0.63487013 0.65569092] [0.15798708 0.81513791 0.02020288] [0.84201292 0.18486209 0.97979712] [0.03598497 0.21016138 0.09719423] [0.96401503 0.78983862 0.90280577] [0.01036131 0.38348844 0.99001265] [0.98963869 0.61651156 0.00998735] [0.75863642 0.38772439 0.17848338] [0.24136358 0.61227561 0.82151662] [0.78957917 0.87107951 0.10833136] [0.21042083 0.12892049 0.89166864] [0.29679477 0.54090786 0.14869442] [0.70320523 0.45909214 0.85130558] [0.33576642 0.02738976 0.22509349] [0.66423358 0.97261024 0.77490651] [0.66214209 0.7063998 0.41936898] [0.33785791 0.2936002 0.58063102] [0.82480986 0.20583359 0.47553926] [0.17519014 0.79416641 0.52446074]] cellpar = Cell([[5.320322191840321, 0.39463231982323926, 0.17044694609049377], [-1.470438317307333, 5.447318866003023, 0.11013176645176334], [-0.49800509705439866, -0.4202526391000352, 8.474198152379001]]) forces = [[-3.25646574e-09 2.14888991e-09 4.67578421e-09] [ 3.25646574e-09 -2.14888991e-09 -4.67578421e-09] [ 2.18577287e-09 -7.42232592e-10 7.29218270e-10] [-2.18577287e-09 7.42232592e-10 -7.29218270e-10] [-1.22619799e-09 1.56628949e-09 3.07223152e-09] [ 1.22619799e-09 -1.56628949e-09 -3.07223152e-09] [ 3.91861685e-10 -2.48617696e-09 -1.57826717e-09] [-3.91861685e-10 2.48617696e-09 1.57826717e-09] [-1.20220596e-09 7.46576315e-10 8.54764532e-11] [ 1.20220596e-09 -7.46576315e-10 -8.54764532e-11] [-2.06950117e-09 -1.36598508e-09 -1.06350845e-09] [ 2.06950117e-09 1.36598508e-09 1.06350845e-09] [ 3.53303303e-10 -1.19894050e-09 4.61003490e-09] [-3.53303303e-10 1.19894050e-09 -4.61003490e-09] [ 7.25248676e-09 -1.78775836e-09 -2.69721061e-09] [-7.25248676e-09 1.78775836e-09 2.69721061e-09] [ 2.74348805e-09 -2.29083259e-09 -1.98170264e-09] [-2.74348805e-09 2.29083259e-09 1.98170264e-09] [-1.77643325e-09 2.33885365e-09 7.59877840e-12] [ 1.77643325e-09 -2.33885365e-09 -7.59877840e-12] [-2.88093737e-09 5.15299139e-09 -1.08367215e-09] [ 2.88093737e-09 -5.15299139e-09 1.08367215e-09] [-2.48845949e-10 1.72617182e-09 -1.86955022e-09] [ 2.48845949e-10 -1.72617182e-09 1.86955022e-09] [-8.11844466e-10 -1.62746427e-09 -3.00175428e-09] [ 8.11844466e-10 1.62746427e-09 3.00175428e-09] [ 2.19890291e-09 -5.05905239e-10 -5.69398711e-09] [-2.19890291e-09 5.05905239e-10 5.69398711e-09] [ 2.51013144e-09 -5.19803271e-09 3.84187509e-09] [-2.51013144e-09 5.19803271e-09 -3.84187509e-09] [-1.26360666e-09 7.22247634e-10 7.70548712e-10] [ 1.26360666e-09 -7.22247634e-10 -7.70548712e-10] [-1.96795065e-09 -5.47174228e-09 6.94603117e-09] [ 1.96795065e-09 5.47174228e-09 -6.94603117e-09]] stress = [-1.93468029e-13 -3.82241331e-10 -4.09932425e-11 -2.00719807e-10 -2.95255627e-11 2.87986443e-11] energy per atom = -26.10138899787252 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0