element(s): ['C', 'O', 'V'] AFLOW prototype label: A6B6C_oP52_62_2c2d_2c2d_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5776', '0.94697717', '0.50733049', '0.22261782', '0.68548111', '0.033492358', '0.19241973', '0.27812889', '0.54014056', '0.97956808', '0.33984507', '0.12750624', '0.93777724', '0.96825363', '0.87218767', '0.17228914', '0.77799167', '0.87377813', '0.95260747', '0.024485082', '0.94177861', '0.23398563', '0.72379472', '0.94493053', '0.89052827'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'V'] representative atom coordinates = [[0.22261782 0.25 0.68548111] [0.03349236 0.25 0.19241973] [0.96825363 0.87218767 0.17228914] [0.77799167 0.87377813 0.95260747] [0.27812889 0.25 0.54014056] [0.97956808 0.25 0.33984507] [0.02448508 0.94177861 0.23398563] [0.72379472 0.94493053 0.89052827] [0.12750624 0.25 0.93777724]] spacegroup = 62 cell = [[12.5776, 0, 0], [0, 11.9107, 0], [0, 0, 6.381]] ========================================= Step Time Energy fmax BFGS: 0 14:05:18 625.947801 485.3333 BFGS: 1 14:05:18 99.481614 134.5022 BFGS: 2 14:05:19 10.144698 128.8709 BFGS: 3 14:05:19 11.993104 285.7240 BFGS: 4 14:05:19 -39.791056 207.7092 BFGS: 5 14:05:20 -99.217332 163.4115 BFGS: 6 14:05:20 -129.239363 175.4762 BFGS: 7 14:05:20 -153.277962 150.2601 BFGS: 8 14:05:20 -188.915046 115.1349 BFGS: 9 14:05:20 -210.112491 83.9524 BFGS: 10 14:05:20 -225.705046 70.5629 BFGS: 11 14:05:20 -237.892233 62.1432 BFGS: 12 14:05:21 -250.076826 49.9467 BFGS: 13 14:05:21 -260.639848 33.4715 BFGS: 14 14:05:21 -267.693991 19.1864 BFGS: 15 14:05:21 -273.223903 11.3237 BFGS: 16 14:05:22 -277.645448 6.2164 BFGS: 17 14:05:22 -279.708409 4.9595 BFGS: 18 14:05:22 -280.353425 4.2617 BFGS: 19 14:05:22 -280.924488 3.5794 BFGS: 20 14:05:22 -281.373868 3.3255 BFGS: 21 14:05:22 -281.776452 3.4984 BFGS: 22 14:05:23 -282.160699 3.6476 BFGS: 23 14:05:23 -282.538117 3.7187 BFGS: 24 14:05:23 -282.913686 3.7465 BFGS: 25 14:05:23 -283.289817 3.7499 BFGS: 26 14:05:24 -283.667729 3.7399 BFGS: 27 14:05:24 -284.048029 3.7232 BFGS: 28 14:05:24 -284.430799 4.0572 BFGS: 29 14:05:24 -284.815944 4.4091 BFGS: 30 14:05:25 -285.203081 4.7490 BFGS: 31 14:05:25 -285.596334 5.0709 BFGS: 32 14:05:25 -286.000789 5.3617 BFGS: 33 14:05:25 -286.423760 5.6226 BFGS: 34 14:05:25 -286.868945 5.8494 BFGS: 35 14:05:25 -287.341828 6.0423 BFGS: 36 14:05:25 -287.847509 6.1925 BFGS: 37 14:05:25 -288.393214 6.3208 BFGS: 38 14:05:25 -288.980105 6.4171 BFGS: 39 14:05:26 -289.612663 6.4856 BFGS: 40 14:05:26 -290.294701 6.5302 BFGS: 41 14:05:26 -291.030436 6.5520 BFGS: 42 14:05:26 -291.824136 6.5545 BFGS: 43 14:05:26 -292.681365 6.5402 BFGS: 44 14:05:26 -293.608554 6.5111 BFGS: 45 14:05:27 -294.613347 6.4691 BFGS: 46 14:05:27 -295.705707 6.4161 BFGS: 47 14:05:27 -296.898584 6.3564 BFGS: 48 14:05:27 -298.207913 6.2843 BFGS: 49 14:05:28 -299.648425 6.2065 BFGS: 50 14:05:28 -301.242322 6.1232 BFGS: 51 14:05:28 -303.022543 6.0346 BFGS: 52 14:05:28 -305.031795 5.9423 BFGS: 53 14:05:29 -307.329680 5.8473 BFGS: 54 14:05:29 -310.001525 5.7496 BFGS: 55 14:05:29 -313.172822 5.6485 BFGS: 56 14:05:29 -317.031920 5.8293 BFGS: 57 14:05:29 -321.846795 6.4039 BFGS: 58 14:05:29 -327.671940 7.4681 BFGS: 59 14:05:30 -334.533839 8.5826 BFGS: 60 14:05:30 -342.429895 9.3355 BFGS: 61 14:05:30 -350.896753 8.6231 BFGS: 62 14:05:31 -358.477374 6.7788 BFGS: 63 14:05:31 -362.053717 6.1506 BFGS: 64 14:05:31 -365.035283 6.6817 BFGS: 65 14:05:31 -368.187842 8.6616 BFGS: 66 14:05:32 -370.686496 11.1122 BFGS: 67 14:05:32 -377.010424 10.7739 BFGS: 68 14:05:32 -382.814565 13.8371 BFGS: 69 14:05:33 -390.172269 16.2801 BFGS: 70 14:05:33 -398.824341 18.2223 BFGS: 71 14:05:33 -408.020688 17.5763 BFGS: 72 14:05:34 -416.077882 11.9562 BFGS: 73 14:05:34 -421.821989 15.6179 BFGS: 74 14:05:34 -425.531029 16.0114 BFGS: 75 14:05:35 -428.343162 15.0340 BFGS: 76 14:05:35 -430.845230 14.4333 BFGS: 77 14:05:35 -433.299612 14.0505 BFGS: 78 14:05:36 -435.705300 13.8176 BFGS: 79 14:05:36 -437.968881 13.5211 BFGS: 80 14:05:36 -439.951171 12.9719 BFGS: 81 14:05:37 -441.610466 12.1661 BFGS: 82 14:05:37 -443.027017 11.2883 BFGS: 83 14:05:38 -444.292258 10.4817 BFGS: 84 14:05:38 -445.462542 9.7973 BFGS: 85 14:05:38 -446.567642 9.2083 BFGS: 86 14:05:39 -447.609207 8.7013 BFGS: 87 14:05:39 -448.602668 8.2554 BFGS: 88 14:05:39 -449.559688 7.8615 BFGS: 89 14:05:39 -450.489513 7.4958 BFGS: 90 14:05:40 -451.396019 7.2809 BFGS: 91 14:05:40 -452.285085 7.2510 BFGS: 92 14:05:41 -453.160279 7.2161 BFGS: 93 14:05:41 -454.025084 7.1801 BFGS: 94 14:05:41 -454.883031 7.1380 BFGS: 95 14:05:42 -455.733895 7.0914 BFGS: 96 14:05:42 -456.579175 7.0412 BFGS: 97 14:05:42 -457.420099 6.9870 BFGS: 98 14:05:43 -458.257540 6.9290 BFGS: 99 14:05:43 -459.092442 6.8723 BFGS: 100 14:05:44 -459.926224 6.8043 BFGS: 101 14:05:44 -460.757733 6.7330 BFGS: 102 14:05:44 -461.587190 6.6571 BFGS: 103 14:05:45 -462.415939 6.5744 BFGS: 104 14:05:45 -463.243058 6.4874 BFGS: 105 14:05:46 -464.068983 6.3948 BFGS: 106 14:05:46 -464.893363 6.2984 BFGS: 107 14:05:46 -465.716522 6.1973 BFGS: 108 14:05:47 -466.538302 6.0927 BFGS: 109 14:05:47 -467.359360 6.0110 BFGS: 110 14:05:47 -468.179969 6.0443 BFGS: 111 14:05:48 -468.999165 6.0770 BFGS: 112 14:05:48 -469.816164 6.1092 BFGS: 113 14:05:48 -470.631534 6.1412 BFGS: 114 14:05:48 -471.444424 6.1725 BFGS: 115 14:05:48 -472.255986 6.2047 BFGS: 116 14:05:49 -473.068516 6.2357 BFGS: 117 14:05:49 -473.879957 6.2658 BFGS: 118 14:05:49 -474.691465 6.2961 BFGS: 119 14:05:49 -475.501939 6.3300 BFGS: 120 14:05:50 -476.311897 6.3602 BFGS: 121 14:05:50 -477.120778 6.3903 BFGS: 122 14:05:50 -477.928446 6.4223 BFGS: 123 14:05:51 -478.731949 6.4519 BFGS: 124 14:05:51 -479.531778 6.4892 BFGS: 125 14:05:51 -480.327331 6.7806 BFGS: 126 14:05:52 -481.118291 7.0798 BFGS: 127 14:05:52 -481.904840 7.3813 BFGS: 128 14:05:52 -482.688172 7.6885 BFGS: 129 14:05:52 -483.470655 7.9971 BFGS: 130 14:05:52 -484.251676 8.3122 BFGS: 131 14:05:52 -485.032049 8.6275 BFGS: 132 14:05:53 -485.813530 8.9480 BFGS: 133 14:05:53 -486.597119 9.2679 BFGS: 134 14:05:53 -487.384891 9.5881 BFGS: 135 14:05:53 -488.179482 9.9070 BFGS: 136 14:05:53 -488.983805 10.2231 BFGS: 137 14:05:53 -489.801317 10.5349 BFGS: 138 14:05:53 -490.633464 10.8378 BFGS: 139 14:05:53 -491.483819 11.1366 BFGS: 140 14:05:53 -492.353131 11.4157 BFGS: 141 14:05:54 -493.246761 11.7061 BFGS: 142 14:05:54 -494.165841 11.9436 BFGS: 143 14:05:54 -495.125692 12.2781 BFGS: 144 14:05:54 -496.133172 12.3650 BFGS: 145 14:05:54 -497.184921 12.5483 BFGS: 146 14:05:54 -498.123304 13.3713 BFGS: 147 14:05:55 -499.207809 13.3821 BFGS: 148 14:05:55 -500.330885 13.4772 BFGS: 149 14:05:55 -501.594547 13.5909 BFGS: 150 14:05:55 -503.038062 13.6883 BFGS: 151 14:05:56 -504.686369 13.7425 BFGS: 152 14:05:56 -506.569486 13.7444 BFGS: 153 14:05:56 -508.721722 13.6843 BFGS: 154 14:05:57 -511.173466 13.8747 BFGS: 155 14:05:57 -513.960325 14.4631 BFGS: 156 14:05:58 -517.117713 15.0515 BFGS: 157 14:05:58 -520.687941 15.6519 BFGS: 158 14:05:58 -524.715372 16.2706 BFGS: 159 14:05:59 -529.247677 16.9217 BFGS: 160 14:05:59 -534.324233 17.6100 BFGS: 161 14:06:00 -539.600887 18.2646 BFGS: 162 14:06:00 -543.989356 18.7687 BFGS: 163 14:06:00 -547.929114 19.0960 BFGS: 164 14:06:01 -551.210262 19.1615 BFGS: 165 14:06:01 -554.008649 18.9458 BFGS: 166 14:06:02 -556.485631 18.5334 BFGS: 167 14:06:02 -558.789723 17.9966 BFGS: 168 14:06:02 -560.996939 17.3954 BFGS: 169 14:06:03 -563.153984 16.7649 BFGS: 170 14:06:03 -565.287423 16.1188 BFGS: 171 14:06:03 -567.404294 15.4701 BFGS: 172 14:06:04 -569.512058 14.8228 BFGS: 173 14:06:04 -571.608870 14.1817 BFGS: 174 14:06:05 -573.688372 13.5485 BFGS: 175 14:06:05 -575.749416 12.9253 BFGS: 176 14:06:05 -577.784367 12.3822 BFGS: 177 14:06:06 -579.780489 12.3007 BFGS: 178 14:06:06 -581.741452 12.2518 BFGS: 179 14:06:06 -583.644342 12.1956 BFGS: 180 14:06:07 -585.508326 12.1639 BFGS: 181 14:06:07 -587.316962 12.1176 BFGS: 182 14:06:08 -589.088036 12.0974 BFGS: 183 14:06:08 -590.811049 12.0580 BFGS: 184 14:06:08 -592.506407 12.0551 BFGS: 185 14:06:09 -594.159143 12.1277 BFGS: 186 14:06:10 -595.800823 12.2265 BFGS: 187 14:06:10 -597.406730 12.3297 BFGS: 188 14:06:11 -599.009172 12.4202 BFGS: 189 14:06:11 -600.580279 12.5151 BFGS: 190 14:06:11 -602.153966 12.5994 BFGS: 191 14:06:11 -603.708649 12.6904 BFGS: 192 14:06:12 -605.264302 12.7776 BFGS: 193 14:06:13 -606.825196 12.8639 BFGS: 194 14:06:13 -608.386715 12.9495 BFGS: 195 14:06:13 -609.947496 13.0338 BFGS: 196 14:06:14 -611.506905 13.1173 BFGS: 197 14:06:14 -613.062622 13.2000 BFGS: 198 14:06:15 -614.613278 13.2838 BFGS: 199 14:06:15 -616.156303 13.3684 BFGS: 200 14:06:16 -617.689793 13.4527 BFGS: 201 14:06:16 -619.195748 13.5386 BFGS: 202 14:06:16 -620.697001 13.6161 BFGS: 203 14:06:17 -622.167040 13.6965 BFGS: 204 14:06:17 -623.613555 13.7754 BFGS: 205 14:06:18 -625.017132 13.8629 BFGS: 206 14:06:18 -626.382373 13.9385 BFGS: 207 14:06:18 -627.696090 14.0106 BFGS: 208 14:06:18 -628.958517 14.0851 BFGS: 209 14:06:18 -630.163588 14.1602 BFGS: 210 14:06:19 -631.321512 14.2319 BFGS: 211 14:06:19 -632.440771 14.3133 BFGS: 212 14:06:19 -633.523238 14.3869 BFGS: 213 14:06:19 -634.580977 14.4649 BFGS: 214 14:06:19 -635.611552 14.5437 BFGS: 215 14:06:20 -636.619879 14.6232 BFGS: 216 14:06:20 -637.601458 14.7038 BFGS: 217 14:06:20 -638.564665 14.7789 BFGS: 218 14:06:21 -639.510619 14.8559 BFGS: 219 14:06:21 -640.428706 14.9328 BFGS: 220 14:06:21 -641.328472 15.0033 BFGS: 221 14:06:22 -642.210875 15.0709 BFGS: 222 14:06:22 -643.075038 15.1356 BFGS: 223 14:06:22 -643.920313 15.1966 BFGS: 224 14:06:23 -644.747577 15.2537 BFGS: 225 14:06:24 -645.557481 15.3069 BFGS: 226 14:06:24 -646.346904 15.3556 BFGS: 227 14:06:24 -647.091617 15.4075 BFGS: 228 14:06:25 -647.873806 15.4322 BFGS: 229 14:06:26 -648.647546 15.4700 BFGS: 230 14:06:26 -649.389438 15.4997 BFGS: 231 14:06:26 -650.122595 15.5239 BFGS: 232 14:06:26 -650.840761 15.5466 BFGS: 233 14:06:27 -651.542687 15.5626 BFGS: 234 14:06:27 -653.437365 16.7882 BFGS: 235 14:06:28 -654.331265 16.9566 BFGS: 236 14:06:28 -655.285740 17.1659 BFGS: 237 14:06:28 -656.275557 17.3969 BFGS: 238 14:06:29 -657.287515 17.6399 BFGS: 239 14:06:29 -658.314614 17.8922 BFGS: 240 14:06:30 -659.353887 18.1517 BFGS: 241 14:06:31 -660.392384 18.4091 BFGS: 242 14:06:31 -661.437005 18.6724 BFGS: 243 14:06:31 -662.522031 18.9703 BFGS: 244 14:06:32 -663.595122 19.2549 BFGS: 245 14:06:32 -664.689517 19.5550 BFGS: 246 14:06:33 -665.799901 19.8622 BFGS: 247 14:06:33 -666.909724 20.1643 BFGS: 248 14:06:33 -668.053633 20.4860 BFGS: 249 14:06:33 -669.208180 20.8165 BFGS: 250 14:06:33 -670.393654 21.1520 BFGS: 251 14:06:33 -671.635684 21.5278 BFGS: 252 14:06:34 -672.885672 21.9047 BFGS: 253 14:06:34 -674.158849 22.2836 BFGS: 254 14:06:34 -675.432271 22.6567 BFGS: 255 14:06:34 -676.777335 23.0644 BFGS: 256 14:06:34 -678.141874 23.4738 BFGS: 257 14:06:34 -679.563393 23.9080 BFGS: 258 14:06:35 -681.026498 24.3564 BFGS: 259 14:06:35 -682.529974 24.8203 BFGS: 260 14:06:35 -684.045308 25.2634 BFGS: 261 14:06:35 -685.613844 25.7387 BFGS: 262 14:06:36 -687.185231 26.1926 BFGS: 263 14:06:36 -688.827900 26.6808 BFGS: 264 14:06:36 -690.428415 27.1226 BFGS: 265 14:06:36 -692.022037 27.5455 BFGS: 266 14:06:37 -693.591944 27.9406 BFGS: 267 14:06:37 -695.132071 28.3004 BFGS: 268 14:06:37 -696.663977 28.6437 BFGS: 269 14:06:38 -698.168007 28.9654 BFGS: 270 14:06:38 -699.596362 29.2264 BFGS: 271 14:06:38 -700.920781 29.4159 BFGS: 272 14:06:39 -702.341467 29.6624 BFGS: 273 14:06:39 -703.666826 29.8465 BFGS: 274 14:06:39 -705.010566 30.0330 BFGS: 275 14:06:40 -706.308975 30.1906 BFGS: 276 14:06:40 -707.610614 30.3405 BFGS: 277 14:06:41 -708.885082 30.4757 BFGS: 278 14:06:41 -710.157400 30.6006 BFGS: 279 14:06:42 -711.429647 30.7189 BFGS: 280 14:06:42 -712.679210 30.8155 BFGS: 281 14:06:43 -713.937159 30.9112 BFGS: 282 14:06:43 -715.186309 30.9929 BFGS: 283 14:06:44 -716.435521 31.0645 BFGS: 284 14:06:44 -717.680038 31.1343 BFGS: 285 14:06:44 -718.928138 31.2003 BFGS: 286 14:06:45 -720.177139 31.2580 BFGS: 287 14:06:45 -721.436801 31.3227 BFGS: 288 14:06:46 -722.674953 31.3753 BFGS: 289 14:06:46 -723.937506 31.4444 BFGS: 290 14:06:47 -725.109633 31.4667 BFGS: 291 14:06:47 -727.240888 32.0374 BFGS: 292 14:06:47 -728.509631 32.1292 BFGS: 293 14:06:48 -729.611911 32.1044 BFGS: 294 14:06:48 -730.492798 31.8263 BFGS: 295 14:06:48 -731.644566 31.8795 BFGS: 296 14:06:49 -732.806680 31.9386 BFGS: 297 14:06:49 -733.950329 32.0284 BFGS: 298 14:06:49 -735.092980 32.1155 BFGS: 299 14:06:49 -736.196743 32.2311 BFGS: 300 14:06:50 -737.301743 32.3477 BFGS: 301 14:06:50 -738.361442 32.5252 BFGS: 302 14:06:51 -739.384974 32.6993 BFGS: 303 14:06:51 -740.365170 32.9205 BFGS: 304 14:06:51 -741.264403 33.1388 BFGS: 305 14:06:52 -742.150320 33.3624 BFGS: 306 14:06:52 -742.988732 33.6119 BFGS: 307 14:06:52 -743.883553 33.8700 BFGS: 308 14:06:53 -744.809493 34.1997 BFGS: 309 14:06:53 -745.960479 34.4844 BFGS: 310 14:06:53 -747.222735 34.8524 BFGS: 311 14:06:54 -749.283997 35.1384 BFGS: 312 14:06:54 -751.216526 35.4031 BFGS: 313 14:06:55 -752.993047 35.4676 BFGS: 314 14:06:55 -754.906065 35.5618 BFGS: 315 14:06:56 -756.791072 35.5846 BFGS: 316 14:06:56 -758.642096 35.6542 BFGS: 317 14:06:56 -760.432747 35.7067 BFGS: 318 14:06:56 -762.161465 35.7916 BFGS: 319 14:06:57 -763.878912 35.8876 BFGS: 320 14:06:57 -765.627098 36.0025 BFGS: 321 14:06:57 -767.205110 36.1209 BFGS: 322 14:06:58 -768.987456 36.2547 BFGS: 323 14:06:58 -770.393948 36.3750 BFGS: 324 14:06:58 -772.108149 36.5083 BFGS: 325 14:06:58 -773.483037 36.6325 BFGS: 326 14:06:59 -775.021489 36.7569 BFGS: 327 14:06:59 -776.424642 36.8825 BFGS: 328 14:06:59 -777.826090 37.0041 BFGS: 329 14:07:00 -779.172895 37.1237 BFGS: 330 14:07:00 -780.531296 37.2438 BFGS: 331 14:07:00 -781.877404 37.3597 BFGS: 332 14:07:00 -783.207761 37.4718 BFGS: 333 14:07:01 -784.573570 37.5891 BFGS: 334 14:07:01 -785.892084 37.6960 BFGS: 335 14:07:01 -787.199959 37.8023 BFGS: 336 14:07:02 -788.444869 37.8994 BFGS: 337 14:07:02 -789.616802 37.9883 BFGS: 338 14:07:02 -790.714082 38.0648 BFGS: 339 14:07:02 -791.696529 38.1289 BFGS: 340 14:07:03 -792.556417 38.1780 BFGS: 341 14:07:03 -793.399247 38.2231 BFGS: 342 14:07:03 -794.429905 38.2757 BFGS: 343 14:07:03 -795.464600 38.3005 BFGS: 344 14:07:04 -796.437789 38.3227 BFGS: 345 14:07:04 -797.365689 38.3400 BFGS: 346 14:07:04 -798.241745 38.3453 BFGS: 347 14:07:05 -799.078356 38.3434 BFGS: 348 14:07:05 -799.885776 38.3350 BFGS: 349 14:07:05 -800.624154 38.3297 BFGS: 350 14:07:06 -801.350524 38.2962 BFGS: 351 14:07:06 -802.012144 38.2684 BFGS: 352 14:07:06 -802.705224 38.2343 BFGS: 353 14:07:06 -803.395617 38.1975 BFGS: 354 14:07:06 -804.067500 38.1500 BFGS: 355 14:07:06 -804.716272 38.1046 BFGS: 356 14:07:06 -805.514656 38.0753 BFGS: 357 14:07:07 -806.368350 38.0369 BFGS: 358 14:07:07 -807.231679 37.9977 BFGS: 359 14:07:07 -808.081639 37.9811 BFGS: 360 14:07:08 -808.835495 37.9566 BFGS: 361 14:07:08 -809.496125 37.9113 BFGS: 362 14:07:08 -810.111658 37.8173 BFGS: 363 14:07:09 -810.717630 37.7186 BFGS: 364 14:07:09 -811.374154 37.5923 BFGS: 365 14:07:09 -811.993411 37.4853 BFGS: 366 14:07:10 -812.657508 37.3504 BFGS: 367 14:07:10 -813.268285 37.2349 BFGS: 368 14:07:10 -813.937790 37.0907 BFGS: 369 14:07:11 -814.565981 36.9658 BFGS: 370 14:07:11 -815.256401 36.8088 BFGS: 371 14:07:12 -815.887555 36.6861 BFGS: 372 14:07:12 -816.609501 36.5172 BFGS: 373 14:07:13 -817.293238 36.3779 BFGS: 374 14:07:13 -818.016521 36.2124 BFGS: 375 14:07:13 -818.741745 36.0553 BFGS: 376 14:07:14 -819.494146 35.8860 BFGS: 377 14:07:14 -820.255951 35.7227 BFGS: 378 14:07:14 -821.006968 35.5456 BFGS: 379 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64.2672 BFGS: 682 14:08:37 -1404.866978 64.4365 BFGS: 683 14:08:37 -1408.342409 64.5969 BFGS: 684 14:08:37 -1411.792855 64.7478 BFGS: 685 14:08:38 -1415.196171 64.8962 BFGS: 686 14:08:38 -1418.572495 65.0338 BFGS: 687 14:08:38 -1421.911099 65.1826 BFGS: 688 14:08:39 -1425.210647 65.3052 BFGS: 689 14:08:39 -1428.452550 65.4579 BFGS: 690 14:08:40 -1431.668340 65.5758 BFGS: 691 14:08:40 -1434.808332 65.7435 BFGS: 692 14:08:40 -1437.905949 65.8442 BFGS: 693 14:08:41 -1440.917111 66.0307 BFGS: 694 14:08:41 -1443.892431 66.1135 BFGS: 695 14:08:42 -1446.771851 66.3254 BFGS: 696 14:08:42 -1449.642655 66.3555 BFGS: 697 14:08:42 -1452.386114 66.6300 BFGS: 698 14:08:42 -1455.150737 66.6106 BFGS: 699 14:08:43 -1457.778545 66.9165 BFGS: 700 14:08:43 -1460.446893 66.9085 BFGS: 701 14:08:44 -1462.983439 67.1851 BFGS: 702 14:08:44 -1465.546173 67.2274 BFGS: 703 14:08:44 -1468.007073 67.4664 BFGS: 704 14:08:45 -1470.478312 67.5439 BFGS: 705 14:08:45 -1472.863978 67.7537 BFGS: 706 14:08:46 -1475.248781 67.8548 BFGS: 707 14:08:46 -1477.564081 68.0558 BFGS: 708 14:08:46 -1479.872235 68.1621 BFGS: 709 14:08:47 -1482.123168 68.3482 BFGS: 710 14:08:47 -1484.358609 68.4575 BFGS: 711 14:08:47 -1486.543058 68.6384 BFGS: 712 14:08:48 -1488.720619 68.7350 BFGS: 713 14:08:48 -1490.854694 68.8949 BFGS: 714 14:08:49 -1492.982874 68.9678 BFGS: 715 14:08:49 -1495.071057 69.1176 BFGS: 716 14:08:49 -1497.167587 69.1590 BFGS: 717 14:08:50 -1499.218740 69.2992 BFGS: 718 14:08:50 -1501.291725 69.2924 BFGS: 719 14:08:51 -1503.323580 69.4221 BFGS: 720 14:08:51 -1505.389296 69.3610 BFGS: 721 14:08:52 -1507.421760 69.4610 BFGS: 722 14:08:52 -1509.510515 69.3328 BFGS: 723 14:08:52 -1511.561822 69.3982 BFGS: 724 14:08:53 -1513.690562 69.1905 BFGS: 725 14:08:53 -1515.791815 69.1973 BFGS: 726 14:08:54 -1517.978143 68.9200 BFGS: 727 14:08:54 -1520.152824 68.8450 BFGS: 728 14:08:54 -1522.416526 68.5072 BFGS: 729 14:08:55 -1524.674549 68.3340 BFGS: 730 14:08:55 -1527.025968 67.9189 BFGS: 731 14:08:55 -1529.379250 67.6474 BFGS: 732 14:08:56 -1531.824533 67.1777 BFGS: 733 14:08:57 -1534.318027 66.7898 BFGS: 734 14:08:57 -1536.987652 66.2251 BFGS: 735 14:08:57 -1539.848827 65.7159 BFGS: 736 14:08:57 -1543.071948 65.0807 BFGS: 737 14:08:57 -1546.684633 64.5223 BFGS: 738 14:08:58 -1550.759416 63.9212 BFGS: 739 14:08:58 -1555.108655 63.4454 BFGS: 740 14:08:59 -1559.495670 62.9663 BFGS: 741 14:08:59 -1564.387542 62.4045 BFGS: 742 14:09:00 -1569.635260 61.5667 BFGS: 743 14:09:00 -1575.871591 60.2663 BFGS: 744 14:09:00 -1583.487754 58.2935 BFGS: 745 14:09:01 -1593.667223 55.2622 BFGS: 746 14:09:01 -1604.304749 51.9643 BFGS: 747 14:09:01 -1615.785131 48.7236 BFGS: 748 14:09:02 -1627.670177 45.9929 BFGS: 749 14:09:03 -1639.891450 43.9695 BFGS: 750 14:09:03 -1647.948710 43.1941 BFGS: 751 14:09:03 -1657.205744 42.4725 BFGS: 752 14:09:04 -1664.759910 42.1207 BFGS: 753 14:09:04 -1673.287905 41.7527 BFGS: 754 14:09:05 -1680.818078 41.3716 BFGS: 755 14:09:05 -1688.776651 40.9940 BFGS: 756 14:09:05 -1696.170021 40.5415 BFGS: 757 14:09:06 -1703.724983 40.0676 BFGS: 758 14:09:06 -1710.648944 39.5866 BFGS: 759 14:09:07 -1717.318187 39.0966 BFGS: 760 14:09:07 -1723.480186 38.6203 BFGS: 761 14:09:07 -1729.239214 38.1698 BFGS: 762 14:09:08 -1734.488720 37.7830 BFGS: 763 14:09:08 -1739.269389 37.4443 BFGS: 764 14:09:09 -1743.659039 37.0933 BFGS: 765 14:09:09 -1748.211519 36.5971 BFGS: 766 14:09:10 -1752.316350 36.1587 BFGS: 767 14:09:10 -1756.781927 35.6145 BFGS: 768 14:09:11 -1760.658581 35.1473 BFGS: 769 14:09:11 -1764.827350 34.5699 BFGS: 770 14:09:11 -1768.690820 34.0390 BFGS: 771 14:09:12 -1772.748708 33.4298 BFGS: 772 14:09:12 -1776.671539 32.8525 BFGS: 773 14:09:13 -1780.749199 32.1988 BFGS: 774 14:09:13 -1784.798030 31.5971 BFGS: 775 14:09:13 -1788.978278 30.9174 BFGS: 776 14:09:14 -1793.121214 30.3055 BFGS: 777 14:09:14 -1797.341933 29.5864 BFGS: 778 14:09:15 -1801.445571 28.9734 BFGS: 779 14:09:15 -1805.580417 28.2454 BFGS: 780 14:09:16 -1809.603839 27.6762 BFGS: 781 14:09:16 -1813.606873 26.9228 BFGS: 782 14:09:17 -1817.569835 26.4964 BFGS: 783 14:09:18 -1821.341783 25.6206 BFGS: 784 14:09:18 -1825.413421 25.6279 BFGS: 785 14:09:18 -1828.874752 24.7398 BFGS: 786 14:09:19 -1832.790450 24.7225 BFGS: 787 14:09:19 -1835.944881 24.2420 BFGS: 788 14:09:20 -1838.959582 24.8150 BFGS: 789 14:09:20 -1841.536739 25.4573 BFGS: 790 14:09:21 -1843.880271 26.0706 BFGS: 791 14:09:21 -1845.749341 26.5560 BFGS: 792 14:09:21 -1847.518905 28.9604 BFGS: 793 14:09:21 -1848.866799 27.9627 BFGS: 794 14:09:22 -1852.229863 28.9935 BFGS: 795 14:09:22 -1856.800582 24.0908 BFGS: 796 14:09:23 -1860.369421 26.3322 BFGS: 797 14:09:23 -1861.786622 26.0321 BFGS: 798 14:09:23 -1864.945115 25.4493 BFGS: 799 14:09:24 -1867.281056 25.4008 BFGS: 800 14:09:24 -1870.216571 24.2686 BFGS: 801 14:09:24 -1872.288231 24.5491 BFGS: 802 14:09:25 -1874.126744 23.9097 BFGS: 803 14:09:25 -1875.979138 24.4958 BFGS: 804 14:09:25 -1877.595475 24.2041 BFGS: 805 14:09:26 -1879.070503 23.9742 BFGS: 806 14:09:26 -1880.502498 23.2280 BFGS: 807 14:09:26 -1881.915807 22.3351 BFGS: 808 14:09:27 -1883.351739 21.0444 BFGS: 809 14:09:27 -1884.829483 19.5057 BFGS: 810 14:09:27 -1886.372144 18.0993 BFGS: 811 14:09:27 -1888.015610 19.1873 BFGS: 812 14:09:27 -1889.796952 20.6809 BFGS: 813 14:09:27 -1891.812550 22.6436 BFGS: 814 14:09:27 -1894.038272 24.7504 BFGS: 815 14:09:27 -1895.577600 24.8953 BFGS: 816 14:09:28 -1897.091104 24.5958 BFGS: 817 14:09:28 -1898.249518 23.7317 BFGS: 818 14:09:28 -1899.205263 22.6567 BFGS: 819 14:09:28 -1900.095615 20.8277 BFGS: 820 14:09:28 -1900.924531 18.9449 BFGS: 821 14:09:28 -1902.265892 15.4969 BFGS: 822 14:09:28 -1903.260456 14.2634 BFGS: 823 14:09:28 -1904.116521 14.7390 BFGS: 824 14:09:28 -1904.875323 14.8669 BFGS: 825 14:09:29 -1905.546610 15.1279 BFGS: 826 14:09:29 -1906.193368 15.0234 BFGS: 827 14:09:29 -1906.800197 15.0453 BFGS: 828 14:09:29 -1907.374700 14.2613 BFGS: 829 14:09:29 -1907.829151 14.0042 BFGS: 830 14:09:29 -1908.529958 12.4985 BFGS: 831 14:09:29 -1909.284698 11.3548 BFGS: 832 14:09:29 -1910.387431 11.3328 BFGS: 833 14:09:29 -1911.347426 10.6939 BFGS: 834 14:09:29 -1911.862275 11.1563 BFGS: 835 14:09:30 -1912.182890 11.5806 BFGS: 836 14:09:30 -1912.671178 12.5183 BFGS: 837 14:09:30 -1913.405358 13.7432 BFGS: 838 14:09:30 -1914.438194 14.2297 BFGS: 839 14:09:30 -1915.625776 13.5050 BFGS: 840 14:09:30 -1916.507700 10.4984 BFGS: 841 14:09:30 -1916.978013 9.9900 BFGS: 842 14:09:30 -1917.168249 9.0948 BFGS: 843 14:09:30 -1917.253581 8.7600 BFGS: 844 14:09:30 -1917.337008 8.2423 BFGS: 845 14:09:31 -1917.497780 8.0678 BFGS: 846 14:09:31 -1917.823037 7.2694 BFGS: 847 14:09:31 -1918.447326 7.0230 BFGS: 848 14:09:31 -1919.272781 6.7213 BFGS: 849 14:09:31 -1919.999056 6.1142 BFGS: 850 14:09:31 -1920.355219 5.7372 BFGS: 851 14:09:31 -1920.692567 5.4921 BFGS: 852 14:09:31 -1921.163081 4.6896 BFGS: 853 14:09:32 -1921.580615 6.2533 BFGS: 854 14:09:32 -1921.768987 7.1957 BFGS: 855 14:09:32 -1921.850868 7.8009 BFGS: 856 14:09:32 -1921.899961 8.1232 BFGS: 857 14:09:32 -1921.942455 8.5189 BFGS: 858 14:09:32 -1922.006711 8.8751 BFGS: 859 14:09:33 -1922.138783 9.1469 BFGS: 860 14:09:33 -1922.428999 8.9217 BFGS: 861 14:09:33 -1922.946810 7.5898 BFGS: 862 14:09:33 -1923.582072 5.0336 BFGS: 863 14:09:33 -1924.020369 5.6945 BFGS: 864 14:09:33 -1924.125744 5.4398 BFGS: 865 14:09:33 -1924.143311 5.3815 BFGS: 866 14:09:34 -1924.150903 5.2833 BFGS: 867 14:09:34 -1924.173835 5.0072 BFGS: 868 14:09:34 -1924.205941 4.7209 BFGS: 869 14:09:34 -1924.296152 4.1310 BFGS: 870 14:09:34 -1924.476926 3.2317 BFGS: 871 14:09:34 -1924.784953 2.9144 BFGS: 872 14:09:35 -1925.047513 2.3593 BFGS: 873 14:09:35 -1925.166070 2.5284 BFGS: 874 14:09:35 -1925.199981 2.4874 BFGS: 875 14:09:35 -1925.211097 2.5657 BFGS: 876 14:09:35 -1925.239433 2.6942 BFGS: 877 14:09:35 -1925.294194 2.8250 BFGS: 878 14:09:35 -1925.436003 2.8835 BFGS: 879 14:09:35 -1925.711051 2.7135 BFGS: 880 14:09:36 -1926.053132 3.6708 BFGS: 881 14:09:36 -1926.411297 3.7213 BFGS: 882 14:09:36 -1926.802151 3.9448 BFGS: 883 14:09:36 -1926.890877 3.8992 BFGS: 884 14:09:36 -1926.923902 3.6019 BFGS: 885 14:09:36 -1926.940074 3.4152 BFGS: 886 14:09:36 -1926.950895 3.3335 BFGS: 887 14:09:37 -1926.958958 3.3098 BFGS: 888 14:09:37 -1926.979811 3.3365 BFGS: 889 14:09:37 -1927.017714 3.3388 BFGS: 890 14:09:37 -1927.119505 3.3944 BFGS: 891 14:09:37 -1927.339869 3.2434 BFGS: 892 14:09:37 -1927.642663 3.6650 BFGS: 893 14:09:38 -1928.070571 4.0771 BFGS: 894 14:09:38 -1928.484989 2.8754 BFGS: 895 14:09:38 -1928.750552 1.9904 BFGS: 896 14:09:38 -1928.898069 1.3735 BFGS: 897 14:09:38 -1928.922628 1.2029 BFGS: 898 14:09:38 -1928.926871 1.1360 BFGS: 899 14:09:38 -1928.927927 1.1408 BFGS: 900 14:09:38 -1928.930002 1.1266 BFGS: 901 14:09:39 -1928.931017 1.1157 BFGS: 902 14:09:39 -1928.937020 1.0191 BFGS: 903 14:09:39 -1928.946403 1.0124 BFGS: 904 14:09:39 -1928.967339 1.1900 BFGS: 905 14:09:39 -1928.993352 1.0179 BFGS: 906 14:09:39 -1929.011735 0.4983 BFGS: 907 14:09:40 -1929.016307 0.1058 BFGS: 908 14:09:40 -1929.016741 0.0335 BFGS: 909 14:09:40 -1929.016759 0.0197 BFGS: 910 14:09:40 -1929.016761 0.0199 BFGS: 911 14:09:40 -1929.016762 0.0202 BFGS: 912 14:09:40 -1929.016762 0.0209 BFGS: 913 14:09:40 -1929.016763 0.0212 BFGS: 914 14:09:40 -1929.016763 0.0220 BFGS: 915 14:09:41 -1929.016763 0.0221 BFGS: 916 14:09:41 -1929.016763 0.0228 BFGS: 917 14:09:41 -1929.016763 0.0234 BFGS: 918 14:09:41 -1929.016765 0.0243 BFGS: 919 14:09:41 -1929.016768 0.0249 BFGS: 920 14:09:41 -1929.016776 0.0242 BFGS: 921 14:09:41 -1929.016789 0.0196 BFGS: 922 14:09:41 -1929.016805 0.0133 BFGS: 923 14:09:42 -1929.016812 0.0047 BFGS: 924 14:09:42 -1929.016814 0.0007 BFGS: 925 14:09:42 -1929.016814 0.0001 BFGS: 926 14:09:42 -1929.016814 0.0000 BFGS: 927 14:09:42 -1929.016814 0.0000 BFGS: 928 14:09:42 -1929.016814 0.0000 BFGS: 929 14:09:43 -1929.016814 0.0000 BFGS: 930 14:09:43 -1929.016814 0.0000 BFGS: 931 14:09:43 -1929.016814 0.0000 BFGS: 932 14:09:43 -1929.016814 0.0000 Minimization converged after 932 steps. Maximum force component: 1.2299328779183036e-08 eV/Angstrom Maximum stress component: 1.450995317629896e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', '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'] basis = [[0.21708434 0.25 0.34883622] [0.28291566 0.75 0.84883622] [0.78291566 0.75 0.65116378] [0.71708434 0.25 0.15116378] [0.8760377 0.25 0.54789961] [0.6239623 0.75 0.04789961] [0.1239623 0.75 0.45210039] [0.3760377 0.25 0.95210039] [0.82838452 0.10599147 0.94451665] [0.67161548 0.89400853 0.44451665] [0.17161548 0.60599147 0.05548335] [0.32838452 0.39400853 0.55548335] [0.17161548 0.89400853 0.05548335] [0.32838452 0.10599147 0.55548335] [0.82838452 0.39400853 0.94451665] [0.67161548 0.60599147 0.44451665] [0.85590797 0.98591939 0.62301873] [0.64409203 0.01408061 0.12301873] [0.14409203 0.48591939 0.37698127] [0.35590797 0.51408061 0.87698127] [0.14409203 0.01408061 0.37698127] [0.35590797 0.98591939 0.87698127] [0.85590797 0.51408061 0.62301873] [0.64409203 0.48591939 0.12301873] [0.3953803 0.25 0.29101118] [0.1046197 0.75 0.79101118] [0.6046197 0.75 0.70898882] [0.8953803 0.25 0.20898882] [0.04279396 0.25 0.37967612] [0.45720604 0.75 0.87967612] [0.95720604 0.75 0.62032388] [0.54279396 0.25 0.12032388] [0.96357039 0.05709747 0.36733416] [0.53642961 0.94290253 0.86733416] [0.03642961 0.55709747 0.63266584] [0.46357039 0.44290253 0.13266584] [0.03642961 0.94290253 0.63266584] [0.46357039 0.05709747 0.13266584] [0.96357039 0.44290253 0.36733416] [0.53642961 0.55709747 0.86733416] [0.79627068 0.06911328 0.31738433] [0.70372932 0.93088672 0.81738433] [0.20372932 0.56911328 0.68261567] [0.29627068 0.43088672 0.18261567] [0.20372932 0.93088672 0.68261567] [0.29627068 0.06911328 0.18261567] [0.79627068 0.43088672 0.31738433] [0.70372932 0.56911328 0.81738433] [0.09996376 0.25 0.87372278] [0.40003624 0.75 0.37372278] [0.90003624 0.75 0.12627722] [0.59996376 0.25 0.62627722]] cellpar = Cell([[7.6111271714616695, 1.436162965547886e-36, 0.0], [1.2689309795589063e-35, 5.571239885407089, 0.0], [0.0, 0.0, 3.968132736097213]]) forces = [[ 4.03812888e-10 7.61964820e-47 6.86496400e-09] [-4.03812888e-10 -7.61964820e-47 6.86496400e-09] [-4.03812888e-10 -7.61964820e-47 -6.86496400e-09] [ 4.03812888e-10 7.61964820e-47 -6.86496400e-09] [-5.97168004e-09 1.75797334e-29 3.27435192e-09] [ 5.97168004e-09 3.51594667e-29 3.27435192e-09] [ 5.97168004e-09 3.51594667e-29 -3.27435192e-09] [-5.97168004e-09 -8.78986668e-30 -3.27435192e-09] [-2.61614163e-09 9.14693219e-10 2.35491167e-09] [ 2.61614163e-09 -9.14693219e-10 2.35491167e-09] [ 2.61614163e-09 9.14693219e-10 -2.35491167e-09] [-2.61614163e-09 -9.14693219e-10 -2.35491167e-09] [ 2.61614163e-09 -9.14693219e-10 -2.35491167e-09] [-2.61614163e-09 9.14693219e-10 -2.35491167e-09] [-2.61614163e-09 -9.14693219e-10 2.35491167e-09] [ 2.61614163e-09 9.14693219e-10 2.35491167e-09] [ 3.43271304e-09 4.83215913e-10 3.82852209e-09] [-3.43271304e-09 -4.83215913e-10 3.82852209e-09] [-3.43271304e-09 4.83215913e-10 -3.82852209e-09] [ 3.43271304e-09 -4.83215913e-10 -3.82852209e-09] [-3.43271304e-09 -4.83215913e-10 -3.82852209e-09] [ 3.43271304e-09 4.83215913e-10 -3.82852209e-09] [ 3.43271304e-09 -4.83215913e-10 3.82852209e-09] [-3.43271304e-09 4.83215913e-10 3.82852209e-09] [-3.10620021e-10 -5.86116828e-47 4.62219896e-09] [ 3.10620021e-10 5.86116828e-47 4.62219896e-09] [ 3.10620021e-10 5.86116828e-47 -4.62219896e-09] [-3.10620021e-10 -5.86116828e-47 -4.62219896e-09] [-2.23048056e-09 1.40637867e-28 7.03171539e-09] [ 2.23048056e-09 4.20875057e-46 7.03171539e-09] [ 2.23048056e-09 4.20875057e-46 -7.03171539e-09] [-2.23048056e-09 -3.51594667e-29 -7.03171539e-09] [ 6.08831708e-09 4.21383440e-09 2.27194096e-09] [-6.08831708e-09 -4.21383440e-09 2.27194096e-09] [-6.08831708e-09 4.21383440e-09 -2.27194096e-09] [ 6.08831708e-09 -4.21383440e-09 -2.27194096e-09] [-6.08831708e-09 -4.21383440e-09 -2.27194096e-09] [ 6.08831708e-09 4.21383440e-09 -2.27194096e-09] [ 6.08831708e-09 -4.21383440e-09 2.27194096e-09] [-6.08831708e-09 4.21383440e-09 2.27194096e-09] [-4.24850552e-09 -1.11936923e-09 -1.09435104e-10] [ 4.24850552e-09 1.11936923e-09 -1.09435104e-10] [ 4.24850552e-09 -1.11936923e-09 1.09435104e-10] [-4.24850552e-09 1.11936923e-09 1.09435104e-10] [ 4.24850552e-09 1.11936923e-09 1.09435104e-10] [-4.24850552e-09 -1.11936923e-09 1.09435104e-10] [-4.24850552e-09 1.11936923e-09 -1.09435104e-10] [ 4.24850552e-09 -1.11936923e-09 -1.09435104e-10] [ 1.22993288e-08 8.78986668e-29 -2.68402328e-09] [-1.22993288e-08 -2.32079166e-45 -2.68402328e-09] [-1.22993288e-08 -1.40637867e-28 2.68402328e-09] [ 1.22993288e-08 -3.51594667e-29 2.68402328e-09]] stress = [-5.33229102e-11 -1.45099532e-10 1.98450741e-11 0.00000000e+00 0.00000000e+00 -5.56245803e-47] energy per atom = -37.09647719080551 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0