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 11:15:59 -213.697115 282.208659 BFGS: 1 11:15:59 -292.106919 107.714151 BFGS: 2 11:15:59 -313.442546 171.237785 BFGS: 3 11:16:00 -328.300109 112.374505 BFGS: 4 11:16:00 -339.399433 106.778132 BFGS: 5 11:16:00 -349.490561 96.799203 BFGS: 6 11:16:00 -359.160925 89.379451 BFGS: 7 11:16:00 -368.820728 79.701893 BFGS: 8 11:16:00 -378.620242 71.715136 BFGS: 9 11:16:00 -388.900683 62.597302 BFGS: 10 11:16:00 -399.621858 52.276831 BFGS: 11 11:16:00 -410.452015 42.731413 BFGS: 12 11:16:00 -420.690527 35.414408 BFGS: 13 11:16:00 -430.409643 28.563837 BFGS: 14 11:16:00 -439.753266 23.478797 BFGS: 15 11:16:00 -449.060984 21.190818 BFGS: 16 11:16:00 -457.626454 18.677835 BFGS: 17 11:16:00 -465.568766 17.150871 BFGS: 18 11:16:00 -472.750147 15.501732 BFGS: 19 11:16:00 -479.227969 15.771446 BFGS: 20 11:16:00 -485.362058 15.689678 BFGS: 21 11:16:00 -491.318144 16.508537 BFGS: 22 11:16:00 -496.696057 17.352001 BFGS: 23 11:16:00 -501.542570 18.532620 BFGS: 24 11:16:00 -506.084853 19.457239 BFGS: 25 11:16:00 -510.389056 18.756980 BFGS: 26 11:16:00 -514.841528 13.612468 BFGS: 27 11:16:00 -520.038764 12.158710 BFGS: 28 11:16:00 -525.571537 10.984569 BFGS: 29 11:16:00 -530.703993 10.831521 BFGS: 30 11:16:00 -535.286907 11.769685 BFGS: 31 11:16:01 -539.620007 12.608227 BFGS: 32 11:16:01 -543.896735 13.371320 BFGS: 33 11:16:01 -548.163161 14.366137 BFGS: 34 11:16:01 -552.426262 16.444064 BFGS: 35 11:16:01 -556.619839 18.741681 BFGS: 36 11:16:01 -560.716569 20.604394 BFGS: 37 11:16:01 -564.508918 22.278699 BFGS: 38 11:16:01 -567.968772 23.026007 BFGS: 39 11:16:01 -571.320175 23.538759 BFGS: 40 11:16:01 -574.652994 23.727647 BFGS: 41 11:16:01 -577.965121 23.706115 BFGS: 42 11:16:01 -581.120749 23.358744 BFGS: 43 11:16:01 -583.961580 22.860840 BFGS: 44 11:16:01 -586.512001 22.254105 BFGS: 45 11:16:01 -588.965822 21.724047 BFGS: 46 11:16:01 -591.256175 21.229840 BFGS: 47 11:16:01 -593.216784 21.129922 BFGS: 48 11:16:02 -594.982867 21.437747 BFGS: 49 11:16:02 -596.749955 21.185363 BFGS: 50 11:16:02 -598.503061 21.480691 BFGS: 51 11:16:02 -600.258419 21.907837 BFGS: 52 11:16:02 -601.990807 22.609366 BFGS: 53 11:16:02 -603.528076 23.523497 BFGS: 54 11:16:03 -605.684133 23.415997 BFGS: 55 11:16:03 -607.542943 24.261080 BFGS: 56 11:16:03 -609.234714 24.471054 BFGS: 57 11:16:03 -610.866989 24.376273 BFGS: 58 11:16:03 -612.462530 24.449821 BFGS: 59 11:16:04 -614.072363 24.195985 BFGS: 60 11:16:04 -615.686718 24.017120 BFGS: 61 11:16:04 -617.279812 24.077030 BFGS: 62 11:16:05 -618.781530 23.834388 BFGS: 63 11:16:05 -620.124851 23.775632 BFGS: 64 11:16:05 -621.406579 23.620158 BFGS: 65 11:16:05 -622.656941 23.524947 BFGS: 66 11:16:06 -623.898417 23.501503 BFGS: 67 11:16:06 -625.142439 23.462209 BFGS: 68 11:16:06 -626.393387 23.463945 BFGS: 69 11:16:07 -627.653093 23.457970 BFGS: 70 11:16:07 -628.920744 23.458909 BFGS: 71 11:16:07 -630.193789 23.450089 BFGS: 72 11:16:08 -631.470142 23.435169 BFGS: 73 11:16:08 -632.748293 23.410244 BFGS: 74 11:16:08 -634.027863 23.378312 BFGS: 75 11:16:09 -635.309837 23.328835 BFGS: 76 11:16:09 -636.593338 23.274649 BFGS: 77 11:16:09 -637.878256 23.199960 BFGS: 78 11:16:09 -639.164839 23.116291 BFGS: 79 11:16:09 -640.450858 23.027756 BFGS: 80 11:16:10 -641.740112 22.920226 BFGS: 81 11:16:10 -643.028852 22.809962 BFGS: 82 11:16:10 -644.323341 22.675083 BFGS: 83 11:16:10 -645.614893 22.552574 BFGS: 84 11:16:10 -646.913098 22.402146 BFGS: 85 11:16:10 -648.214936 22.254049 BFGS: 86 11:16:10 -649.522007 22.085075 BFGS: 87 11:16:10 -650.833408 21.914239 BFGS: 88 11:16:10 -652.149901 21.723281 BFGS: 89 11:16:11 -653.471382 21.531093 BFGS: 90 11:16:11 -654.797262 21.324801 BFGS: 91 11:16:11 -656.127686 21.119983 BFGS: 92 11:16:11 -657.462125 20.906351 BFGS: 93 11:16:11 -658.800753 20.702595 BFGS: 94 11:16:11 -660.143881 20.496466 BFGS: 95 11:16:11 -661.490295 20.305474 BFGS: 96 11:16:12 -662.840797 20.135463 BFGS: 97 11:16:12 -664.193909 19.976388 BFGS: 98 11:16:12 -665.551077 19.858744 BFGS: 99 11:16:12 -666.909982 19.757368 BFGS: 100 11:16:12 -668.273464 19.913652 BFGS: 101 11:16:12 -669.639637 20.305218 BFGS: 102 11:16:12 -671.010144 20.676234 BFGS: 103 11:16:13 -672.381481 21.098517 BFGS: 104 11:16:13 -673.756115 21.489003 BFGS: 105 11:16:13 -675.129142 21.930178 BFGS: 106 11:16:13 -676.506631 22.299103 BFGS: 107 11:16:13 -677.875363 22.738631 BFGS: 108 11:16:13 -679.245452 23.041128 BFGS: 109 11:16:13 -680.610309 23.433389 BFGS: 110 11:16:13 -681.983204 23.683659 BFGS: 111 11:16:14 -683.365187 24.005328 BFGS: 112 11:16:14 -684.758333 24.696525 BFGS: 113 11:16:14 -686.160777 25.417924 BFGS: 114 11:16:14 -687.563528 25.993087 BFGS: 115 11:16:14 -688.954484 26.331835 BFGS: 116 11:16:14 -690.309850 26.432848 BFGS: 117 11:16:14 -691.615612 26.137235 BFGS: 118 11:16:15 -692.875242 25.900915 BFGS: 119 11:16:15 -694.104372 25.984560 BFGS: 120 11:16:15 -695.320533 26.163772 BFGS: 121 11:16:15 -696.532162 26.384335 BFGS: 122 11:16:15 -697.747858 26.563168 BFGS: 123 11:16:15 -698.967057 26.751984 BFGS: 124 11:16:15 -700.190274 26.929662 BFGS: 125 11:16:15 -701.415553 27.103655 BFGS: 126 11:16:15 -702.642606 27.283328 BFGS: 127 11:16:16 -703.873590 27.458734 BFGS: 128 11:16:16 -705.110669 27.660321 BFGS: 129 11:16:16 -706.351611 27.837709 BFGS: 130 11:16:16 -707.598145 28.092787 BFGS: 131 11:16:16 -708.839460 28.266368 BFGS: 132 11:16:16 -710.078390 28.559574 BFGS: 133 11:16:16 -711.298544 28.765904 BFGS: 134 11:16:16 -712.496463 29.024131 BFGS: 135 11:16:17 -713.662709 29.273848 BFGS: 136 11:16:17 -714.794606 29.455841 BFGS: 137 11:16:17 -715.898775 29.720689 BFGS: 138 11:16:17 -716.976984 29.955357 BFGS: 139 11:16:17 -718.042773 30.798457 BFGS: 140 11:16:17 -719.097698 31.304111 BFGS: 141 11:16:17 -720.155101 31.961662 BFGS: 142 11:16:18 -721.218052 32.475477 BFGS: 143 11:16:18 -722.300576 33.086297 BFGS: 144 11:16:18 -723.404427 33.570702 BFGS: 145 11:16:18 -724.558636 34.204402 BFGS: 146 11:16:18 -725.764235 34.591597 BFGS: 147 11:16:18 -727.108030 34.901533 BFGS: 148 11:16:18 -728.653818 34.367190 BFGS: 149 11:16:18 -730.457630 32.950041 BFGS: 150 11:16:19 -732.308836 31.820139 BFGS: 151 11:16:19 -734.130408 32.075573 BFGS: 152 11:16:19 -735.860960 32.038405 BFGS: 153 11:16:19 -737.434920 32.096785 BFGS: 154 11:16:19 -738.912160 31.961240 BFGS: 155 11:16:19 -740.296516 31.797826 BFGS: 156 11:16:19 -741.669441 31.590102 BFGS: 157 11:16:20 -743.036530 31.200454 BFGS: 158 11:16:20 -744.454026 30.875267 BFGS: 159 11:16:20 -745.946943 30.227598 BFGS: 160 11:16:20 -747.501062 29.966688 BFGS: 161 11:16:20 -749.073489 29.469833 BFGS: 162 11:16:20 -750.477099 29.481374 BFGS: 163 11:16:20 -751.774739 28.736553 BFGS: 164 11:16:21 -752.999042 28.693056 BFGS: 165 11:16:21 -754.182854 28.218119 BFGS: 166 11:16:21 -755.344461 27.949559 BFGS: 167 11:16:21 -756.501665 27.552592 BFGS: 168 11:16:21 -757.661798 27.215191 BFGS: 169 11:16:21 -758.838162 26.802627 BFGS: 170 11:16:21 -760.035839 26.387010 BFGS: 171 11:16:22 -761.276760 25.936875 BFGS: 172 11:16:22 -762.551340 25.410489 BFGS: 173 11:16:22 -763.752452 25.010209 BFGS: 174 11:16:22 -764.943690 24.510808 BFGS: 175 11:16:22 -766.139037 24.178058 BFGS: 176 11:16:22 -767.374170 23.756344 BFGS: 177 11:16:22 -768.651190 23.509778 BFGS: 178 11:16:22 -769.945669 23.063500 BFGS: 179 11:16:23 -771.288353 22.847501 BFGS: 180 11:16:23 -772.617455 22.330828 BFGS: 181 11:16:23 -773.982129 21.997900 BFGS: 182 11:16:23 -775.306648 21.420358 BFGS: 183 11:16:23 -776.619719 21.226268 BFGS: 184 11:16:23 -777.889997 21.018671 BFGS: 185 11:16:23 -779.157752 20.781650 BFGS: 186 11:16:24 -780.421375 20.487511 BFGS: 187 11:16:24 -781.725185 20.229615 BFGS: 188 11:16:24 -783.114290 19.927551 BFGS: 189 11:16:24 -784.675173 19.732712 BFGS: 190 11:16:24 -786.444276 19.517311 BFGS: 191 11:16:24 -787.914063 19.502537 BFGS: 192 11:16:24 -789.246571 19.346692 BFGS: 193 11:16:25 -790.564591 19.235834 BFGS: 194 11:16:25 -791.891843 19.024268 BFGS: 195 11:16:25 -793.266822 18.786253 BFGS: 196 11:16:25 -794.659283 18.572181 BFGS: 197 11:16:25 -796.087115 18.307217 BFGS: 198 11:16:25 -797.511944 18.113343 BFGS: 199 11:16:26 -798.967720 17.885147 BFGS: 200 11:16:26 -800.425488 17.662325 BFGS: 201 11:16:26 -801.939052 17.489520 BFGS: 202 11:16:26 -803.470742 17.206233 BFGS: 203 11:16:26 -805.000063 17.143818 BFGS: 204 11:16:26 -806.486126 16.881753 BFGS: 205 11:16:26 -808.027179 16.787145 BFGS: 206 11:16:27 -809.696942 16.510133 BFGS: 207 11:16:27 -811.513795 16.450829 BFGS: 208 11:16:27 -813.578079 16.346888 BFGS: 209 11:16:27 -815.599240 16.106049 BFGS: 210 11:16:27 -817.488692 15.868497 BFGS: 211 11:16:27 -819.092588 15.155533 BFGS: 212 11:16:28 -820.495421 14.510373 BFGS: 213 11:16:28 -821.791537 13.896669 BFGS: 214 11:16:28 -822.961175 13.533380 BFGS: 215 11:16:28 -824.058580 13.199886 BFGS: 216 11:16:28 -825.073868 12.735179 BFGS: 217 11:16:28 -826.021132 12.436510 BFGS: 218 11:16:29 -826.911533 11.999802 BFGS: 219 11:16:29 -827.742501 11.541033 BFGS: 220 11:16:29 -828.526286 11.278447 BFGS: 221 11:16:29 -829.261019 10.677234 BFGS: 222 11:16:29 -829.951326 10.507760 BFGS: 223 11:16:29 -830.603687 10.033589 BFGS: 224 11:16:30 -831.215703 9.699257 BFGS: 225 11:16:30 -831.783132 9.472521 BFGS: 226 11:16:30 -832.310997 9.049412 BFGS: 227 11:16:30 -832.792754 8.947229 BFGS: 228 11:16:30 -833.249965 8.980590 BFGS: 229 11:16:30 -833.675655 9.402399 BFGS: 230 11:16:30 -834.086488 9.923379 BFGS: 231 11:16:31 -834.479500 10.340259 BFGS: 232 11:16:31 -834.864178 10.792362 BFGS: 233 11:16:31 -835.240305 11.170827 BFGS: 234 11:16:31 -835.613571 11.549957 BFGS: 235 11:16:31 -835.984646 11.880774 BFGS: 236 11:16:31 -836.356511 12.188221 BFGS: 237 11:16:32 -836.729975 12.466678 BFGS: 238 11:16:32 -837.105498 12.705245 BFGS: 239 11:16:32 -837.484473 12.929680 BFGS: 240 11:16:32 -837.865437 13.108559 BFGS: 241 11:16:32 -838.249802 13.273858 BFGS: 242 11:16:32 -838.634330 13.400584 BFGS: 243 11:16:32 -839.020753 13.507677 BFGS: 244 11:16:33 -839.403776 13.593985 BFGS: 245 11:16:33 -839.786029 13.659788 BFGS: 246 11:16:33 -840.158882 13.715444 BFGS: 247 11:16:33 -840.524324 13.746543 BFGS: 248 11:16:33 -840.874554 13.767226 BFGS: 249 11:16:33 -841.218785 13.738172 BFGS: 250 11:16:33 -841.559660 13.679093 BFGS: 251 11:16:34 -841.902844 13.564414 BFGS: 252 11:16:34 -842.244198 13.428722 BFGS: 253 11:16:34 -842.584993 13.241723 BFGS: 254 11:16:34 -842.921317 13.036611 BFGS: 255 11:16:34 -843.255134 12.784400 BFGS: 256 11:16:34 -843.584267 12.508736 BFGS: 257 11:16:34 -843.913308 12.178939 BFGS: 258 11:16:35 -844.242129 11.823013 BFGS: 259 11:16:35 -844.575487 11.412903 BFGS: 260 11:16:35 -844.915264 10.972242 BFGS: 261 11:16:35 -845.266697 10.474713 BFGS: 262 11:16:35 -845.629232 9.953065 BFGS: 263 11:16:35 -846.002665 9.388721 BFGS: 264 11:16:35 -846.384575 8.837520 BFGS: 265 11:16:36 -846.791764 8.212361 BFGS: 266 11:16:36 -847.200045 7.687010 BFGS: 267 11:16:36 -847.669206 7.136930 BFGS: 268 11:16:36 -848.151811 7.520527 BFGS: 269 11:16:36 -848.656100 7.402092 BFGS: 270 11:16:36 -849.238566 7.653678 BFGS: 271 11:16:36 -849.821598 7.690797 BFGS: 272 11:16:37 -850.262847 7.100762 BFGS: 273 11:16:37 -850.675548 6.834343 BFGS: 274 11:16:37 -851.055391 6.876024 BFGS: 275 11:16:37 -851.433819 7.194185 BFGS: 276 11:16:37 -851.795858 7.364922 BFGS: 277 11:16:37 -852.141497 7.556603 BFGS: 278 11:16:37 -852.486544 7.718104 BFGS: 279 11:16:37 -852.829904 7.890799 BFGS: 280 11:16:38 -853.183566 8.079884 BFGS: 281 11:16:38 -853.544404 8.268985 BFGS: 282 11:16:38 -853.920360 8.554686 BFGS: 283 11:16:38 -854.309628 8.814892 BFGS: 284 11:16:38 -854.715009 9.101620 BFGS: 285 11:16:38 -855.135377 9.360625 BFGS: 286 11:16:38 -855.571094 9.855475 BFGS: 287 11:16:39 -856.022111 10.365374 BFGS: 288 11:16:39 -856.481656 10.912717 BFGS: 289 11:16:39 -856.939441 11.426370 BFGS: 290 11:16:39 -857.398799 11.948364 BFGS: 291 11:16:39 -857.857630 12.419144 BFGS: 292 11:16:39 -858.318737 12.874784 BFGS: 293 11:16:39 -858.780109 13.260591 BFGS: 294 11:16:40 -859.245118 13.620347 BFGS: 295 11:16:40 -859.711308 13.885086 BFGS: 296 11:16:40 -860.182185 14.124817 BFGS: 297 11:16:40 -860.653389 14.230326 BFGS: 298 11:16:40 -861.131306 14.343061 BFGS: 299 11:16:40 -861.608509 14.262697 BFGS: 300 11:16:40 -862.094283 14.239248 BFGS: 301 11:16:41 -862.580879 13.978342 BFGS: 302 11:16:41 -863.077570 13.779150 BFGS: 303 11:16:41 -863.582422 13.377365 BFGS: 304 11:16:41 -864.099352 12.985431 BFGS: 305 11:16:41 -864.633212 12.430508 BFGS: 306 11:16:41 -865.182199 11.838573 BFGS: 307 11:16:42 -865.758689 11.115688 BFGS: 308 11:16:42 -866.352025 10.681978 BFGS: 309 11:16:42 -866.989198 10.609687 BFGS: 310 11:16:42 -867.646427 10.842504 BFGS: 311 11:16:42 -868.369142 10.786519 BFGS: 312 11:16:42 -869.117209 11.044514 BFGS: 313 11:16:43 -869.947281 11.106721 BFGS: 314 11:16:43 -870.648411 11.266723 BFGS: 315 11:16:43 -871.280120 11.347775 BFGS: 316 11:16:43 -871.843423 11.400640 BFGS: 317 11:16:43 -872.384717 11.405484 BFGS: 318 11:16:44 -872.891459 11.367558 BFGS: 319 11:16:44 -873.384966 11.266320 BFGS: 320 11:16:44 -873.855716 11.117363 BFGS: 321 11:16:45 -874.313763 10.917861 BFGS: 322 11:16:45 -874.755217 10.677728 BFGS: 323 11:16:45 -875.184812 10.411963 BFGS: 324 11:16:46 -875.602546 10.115578 BFGS: 325 11:16:46 -876.010162 9.816012 BFGS: 326 11:16:46 -876.409163 9.499245 BFGS: 327 11:16:46 -876.799772 9.195922 BFGS: 328 11:16:46 -877.182626 8.876493 BFGS: 329 11:16:46 -877.557736 8.581967 BFGS: 330 11:16:46 -877.925442 8.422823 BFGS: 331 11:16:46 -878.284746 8.353441 BFGS: 332 11:16:47 -878.635262 8.283257 BFGS: 333 11:16:47 -878.976191 8.208504 BFGS: 334 11:16:47 -879.307209 8.133341 BFGS: 335 11:16:47 -879.627083 8.059292 BFGS: 336 11:16:48 -879.934865 7.980650 BFGS: 337 11:16:48 -880.229645 7.904388 BFGS: 338 11:16:48 -880.510624 7.824011 BFGS: 339 11:16:48 -880.776647 7.742090 BFGS: 340 11:16:49 -881.026750 7.678114 BFGS: 341 11:16:49 -881.260658 7.618133 BFGS: 342 11:16:49 -881.477009 7.530667 BFGS: 343 11:16:49 -881.675480 7.394551 BFGS: 344 11:16:49 -881.855186 7.287219 BFGS: 345 11:16:49 -882.014363 7.175288 BFGS: 346 11:16:50 -882.153350 7.064589 BFGS: 347 11:16:50 -882.281282 6.916356 BFGS: 348 11:16:50 -882.408393 6.751722 BFGS: 349 11:16:50 -882.552818 6.646009 BFGS: 350 11:16:50 -882.698866 6.530578 BFGS: 351 11:16:51 -882.856689 7.038799 BFGS: 352 11:16:51 -883.005045 7.260978 BFGS: 353 11:16:51 -883.142424 7.400983 BFGS: 354 11:16:51 -883.266364 7.651765 BFGS: 355 11:16:51 -883.374933 7.716258 BFGS: 356 11:16:51 -883.475304 7.866780 BFGS: 357 11:16:52 -883.568139 7.918925 BFGS: 358 11:16:52 -883.658437 7.992804 BFGS: 359 11:16:52 -883.745581 8.006862 BFGS: 360 11:16:52 -883.832223 8.033476 BFGS: 361 11:16:52 -883.917224 8.009154 BFGS: 362 11:16:52 -884.002047 7.995002 BFGS: 363 11:16:53 -884.085828 7.931566 BFGS: 364 11:16:53 -884.169726 7.881412 BFGS: 365 11:16:53 -884.252479 7.780084 BFGS: 366 11:16:53 -884.334871 7.692568 BFGS: 367 11:16:53 -884.415665 7.557609 BFGS: 368 11:16:54 -884.495897 7.428335 BFGS: 369 11:16:54 -884.575006 7.255722 BFGS: 370 11:16:54 -884.653387 7.083630 BFGS: 371 11:16:54 -884.730639 6.870687 BFGS: 372 11:16:54 -884.807238 6.656901 BFGS: 373 11:16:54 -884.883028 6.405208 BFGS: 374 11:16:55 -884.958734 6.149072 BFGS: 375 11:16:55 -885.034641 6.010251 BFGS: 376 11:16:55 -885.110858 6.076589 BFGS: 377 11:16:55 -885.188148 6.095600 BFGS: 378 11:16:55 -885.266857 6.099861 BFGS: 379 11:16:55 -885.347317 6.038680 BFGS: 380 11:16:55 -885.429451 5.960383 BFGS: 381 11:16:56 -885.514178 5.785612 BFGS: 382 11:16:56 -885.600621 5.603323 BFGS: 383 11:16:56 -885.688434 5.256313 BFGS: 384 11:16:56 -885.776193 4.941544 BFGS: 385 11:16:56 -885.862745 4.295853 BFGS: 386 11:16:56 -885.944066 4.038038 BFGS: 387 11:16:57 -886.014885 3.771026 BFGS: 388 11:16:57 -886.083893 3.683545 BFGS: 389 11:16:57 -886.157628 3.807585 BFGS: 390 11:16:57 -886.237968 3.897864 BFGS: 391 11:16:57 -886.311232 3.747679 BFGS: 392 11:16:57 -886.366448 3.329115 BFGS: 393 11:16:57 -886.416494 3.093957 BFGS: 394 11:16:58 -886.462504 3.020730 BFGS: 395 11:16:58 -886.510670 2.841458 BFGS: 396 11:16:58 -886.566820 2.692545 BFGS: 397 11:16:58 -886.618397 2.504922 BFGS: 398 11:16:58 -886.665503 2.398465 BFGS: 399 11:16:58 -886.711164 2.495467 BFGS: 400 11:16:58 -886.755554 2.596047 BFGS: 401 11:16:59 -886.799784 2.691790 BFGS: 402 11:16:59 -886.844100 2.751096 BFGS: 403 11:16:59 -886.889830 2.786409 BFGS: 404 11:16:59 -886.936799 2.785664 BFGS: 405 11:16:59 -886.985744 2.751804 BFGS: 406 11:16:59 -887.037732 2.672246 BFGS: 407 11:17:00 -887.092791 2.541634 BFGS: 408 11:17:00 -887.151468 2.344764 BFGS: 409 11:17:00 -887.214472 2.049942 BFGS: 410 11:17:00 -887.270089 1.673728 BFGS: 411 11:17:00 -887.317112 1.181713 BFGS: 412 11:17:00 -887.341021 1.239209 BFGS: 413 11:17:00 -887.360510 1.211616 BFGS: 414 11:17:01 -887.368983 1.207954 BFGS: 415 11:17:01 -887.376979 1.171169 BFGS: 416 11:17:01 -887.385753 1.067611 BFGS: 417 11:17:01 -887.393636 0.923223 BFGS: 418 11:17:01 -887.398142 0.835899 BFGS: 419 11:17:01 -887.400762 0.806875 BFGS: 420 11:17:02 -887.403749 0.755666 BFGS: 421 11:17:02 -887.407344 0.720248 BFGS: 422 11:17:02 -887.410338 0.683088 BFGS: 423 11:17:02 -887.412216 0.664938 BFGS: 424 11:17:03 -887.413752 0.657727 BFGS: 425 11:17:03 -887.415571 0.668049 BFGS: 426 11:17:03 -887.418084 0.719600 BFGS: 427 11:17:04 -887.420092 0.715450 BFGS: 428 11:17:04 -887.421855 0.718629 BFGS: 429 11:17:04 -887.423014 0.696894 BFGS: 430 11:17:05 -887.424412 0.679269 BFGS: 431 11:17:05 -887.425543 0.659389 BFGS: 432 11:17:05 -887.426852 0.639215 BFGS: 433 11:17:05 -887.428202 0.617067 BFGS: 434 11:17:06 -887.430035 0.563761 BFGS: 435 11:17:06 -887.431838 0.512155 BFGS: 436 11:17:06 -887.433801 0.510148 BFGS: 437 11:17:06 -887.435751 0.521394 BFGS: 438 11:17:07 -887.437858 0.498134 BFGS: 439 11:17:07 -887.439548 0.447410 BFGS: 440 11:17:07 -887.440663 0.392157 BFGS: 441 11:17:08 -887.441393 0.369106 BFGS: 442 11:17:08 -887.442001 0.432725 BFGS: 443 11:17:09 -887.442693 0.468971 BFGS: 444 11:17:09 -887.443388 0.455485 BFGS: 445 11:17:09 -887.444052 0.405596 BFGS: 446 11:17:10 -887.444561 0.348265 BFGS: 447 11:17:10 -887.444918 0.301896 BFGS: 448 11:17:10 -887.445140 0.288726 BFGS: 449 11:17:11 -887.445355 0.288011 BFGS: 450 11:17:11 -887.445625 0.293762 BFGS: 451 11:17:11 -887.445943 0.275193 BFGS: 452 11:17:12 -887.446212 0.236026 BFGS: 453 11:17:12 -887.446374 0.191472 BFGS: 454 11:17:12 -887.446459 0.164883 BFGS: 455 11:17:13 -887.446506 0.149564 BFGS: 456 11:17:13 -887.446535 0.142948 BFGS: 457 11:17:13 -887.446559 0.140185 BFGS: 458 11:17:13 -887.446590 0.140638 BFGS: 459 11:17:14 -887.446631 0.141161 BFGS: 460 11:17:14 -887.446674 0.138990 BFGS: 461 11:17:14 -887.446710 0.132381 BFGS: 462 11:17:14 -887.446744 0.124008 BFGS: 463 11:17:15 -887.446786 0.112723 BFGS: 464 11:17:15 -887.446838 0.098552 BFGS: 465 11:17:15 -887.446894 0.081905 BFGS: 466 11:17:15 -887.446946 0.071505 BFGS: 467 11:17:16 -887.446995 0.064685 BFGS: 468 11:17:16 -887.447041 0.056183 BFGS: 469 11:17:16 -887.447083 0.044711 BFGS: 470 11:17:16 -887.447117 0.038388 BFGS: 471 11:17:17 -887.447146 0.033320 BFGS: 472 11:17:17 -887.447171 0.030979 BFGS: 473 11:17:17 -887.447190 0.019748 BFGS: 474 11:17:17 -887.447202 0.016242 BFGS: 475 11:17:18 -887.447207 0.016133 BFGS: 476 11:17:18 -887.447211 0.016393 BFGS: 477 11:17:18 -887.447213 0.016166 BFGS: 478 11:17:18 -887.447214 0.015272 BFGS: 479 11:17:18 -887.447215 0.014482 BFGS: 480 11:17:19 -887.447215 0.013540 BFGS: 481 11:17:19 -887.447216 0.012998 BFGS: 482 11:17:19 -887.447217 0.012225 BFGS: 483 11:17:20 -887.447219 0.010867 BFGS: 484 11:17:20 -887.447220 0.009683 BFGS: 485 11:17:20 -887.447222 0.008674 BFGS: 486 11:17:20 -887.447224 0.007623 BFGS: 487 11:17:21 -887.447225 0.005835 BFGS: 488 11:17:21 -887.447225 0.003217 BFGS: 489 11:17:21 -887.447226 0.001893 BFGS: 490 11:17:21 -887.447226 0.001196 BFGS: 491 11:17:21 -887.447226 0.000763 BFGS: 492 11:17:22 -887.447226 0.000299 BFGS: 493 11:17:22 -887.447226 0.000101 BFGS: 494 11:17:22 -887.447226 0.000046 BFGS: 495 11:17:22 -887.447226 0.000020 BFGS: 496 11:17:23 -887.447226 0.000013 BFGS: 497 11:17:23 -887.447226 0.000007 BFGS: 498 11:17:23 -887.447226 0.000003 BFGS: 499 11:17:23 -887.447226 0.000002 BFGS: 500 11:17:23 -887.447226 0.000001 BFGS: 501 11:17:23 -887.447226 0.000001 BFGS: 502 11:17:23 -887.447226 0.000001 BFGS: 503 11:17:23 -887.447226 0.000000 BFGS: 504 11:17:23 -887.447226 0.000000 BFGS: 505 11:17:23 -887.447226 0.000000 BFGS: 506 11:17:23 -887.447226 0.000000 BFGS: 507 11:17:23 -887.447226 0.000000 BFGS: 508 11:17:23 -887.447226 0.000000 BFGS: 509 11:17:23 -887.447226 0.000000 BFGS: 510 11:17:23 -887.447226 0.000000 BFGS: 511 11:17:23 -887.447226 0.000000 BFGS: 512 11:17:23 -887.447226 0.000000 BFGS: 513 11:17:23 -887.447226 0.000000 BFGS: 514 11:17:24 -887.447226 0.000000 BFGS: 515 11:17:24 -887.447226 0.000000 BFGS: 516 11:17:24 -887.447226 0.000000 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