element(s): ['C', 'O'] AFLOW prototype label: A3B2_oP40_62_a3cd_2cd Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.417', '1.2462801', '0.51390036', '0.13628734', '0.80212272', '0.21390477', '0.98674734', '0.28897058', '0.17535903', '0.065214086', '0.63088854', '0.35818367', '0.34940152', '0.42404466', '0.50336923', '0.68694013', '0.35423683', '0.5064851', '0.85993584'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.13628734 0.25 0.80212272] [0.21390477 0.25 0.98674734] [0.28897058 0.25 0.17535903] [0.42404466 0.50336923 0.68694013] [0.06521409 0.25 0.63088854] [0.35818367 0.25 0.34940152] [0.35423683 0.5064851 0.85993584]] spacegroup = 62 cell = [[10.417, 0, 0], [0, 12.9825, 0], [0, 0, 5.3533]] ========================================= Step Time Energy fmax BFGS: 0 17:01:39 522.048613 368.1234 BFGS: 1 17:01:39 321.338373 176.9170 BFGS: 2 17:01:39 116.211325 149.7823 BFGS: 3 17:01:40 48.602649 158.1006 BFGS: 4 17:01:40 -17.526959 116.6138 BFGS: 5 17:01:41 -19.626910 166.5477 BFGS: 6 17:01:42 -49.677648 132.3648 BFGS: 7 17:01:43 -84.335909 114.3357 BFGS: 8 17:01:44 -112.184126 99.4681 BFGS: 9 17:01:44 -138.135911 82.5757 BFGS: 10 17:01:45 -156.368683 73.3772 BFGS: 11 17:01:46 -175.485054 54.5437 BFGS: 12 17:01:46 -191.369122 39.8961 BFGS: 13 17:01:48 -201.791159 24.1658 BFGS: 14 17:01:49 -208.069355 12.5924 BFGS: 15 17:01:49 -211.436874 8.9216 BFGS: 16 17:01:52 -212.525617 5.0566 BFGS: 17 17:01:52 -212.733601 3.6563 BFGS: 18 17:01:53 -213.118392 1.8519 BFGS: 19 17:01:55 -213.361356 1.8446 BFGS: 20 17:01:55 -213.526145 3.7340 BFGS: 21 17:01:57 -213.665627 5.1846 BFGS: 22 17:01:57 -213.803014 6.2673 BFGS: 23 17:01:59 -213.945632 7.1045 BFGS: 24 17:02:00 -214.094626 7.7850 BFGS: 25 17:02:01 -214.249362 8.3650 BFGS: 26 17:02:02 -214.409553 8.8731 BFGS: 27 17:02:03 -214.579494 9.3058 BFGS: 28 17:02:04 -214.763090 9.6269 BFGS: 29 17:02:05 -214.964874 9.8198 BFGS: 30 17:02:05 -215.187567 9.8812 BFGS: 31 17:02:06 -215.432114 9.8184 BFGS: 32 17:02:07 -215.698056 9.6449 BFGS: 33 17:02:09 -215.983982 9.3781 BFGS: 34 17:02:11 -216.287919 9.0372 BFGS: 35 17:02:12 -216.607667 8.6419 BFGS: 36 17:02:13 -216.941058 8.2115 BFGS: 37 17:02:14 -217.286242 7.7633 BFGS: 38 17:02:15 -217.642400 7.3028 BFGS: 39 17:02:16 -218.007572 6.8566 BFGS: 40 17:02:17 -218.381354 6.4238 BFGS: 41 17:02:18 -218.763099 6.0204 BFGS: 42 17:02:19 -219.153051 5.6480 BFGS: 43 17:02:19 -219.551682 5.3078 BFGS: 44 17:02:20 -219.959674 4.9995 BFGS: 45 17:02:21 -220.377855 4.8173 BFGS: 46 17:02:22 -220.807154 4.7069 BFGS: 47 17:02:23 -221.248573 4.6035 BFGS: 48 17:02:24 -221.703170 4.5083 BFGS: 49 17:02:25 -222.172056 4.4223 BFGS: 50 17:02:27 -222.653976 4.3468 BFGS: 51 17:02:28 -223.149065 4.2823 BFGS: 52 17:02:29 -223.658633 4.2293 BFGS: 53 17:02:30 -224.183613 4.1876 BFGS: 54 17:02:31 -224.724993 4.1578 BFGS: 55 17:02:32 -225.284420 4.1401 BFGS: 56 17:02:32 -225.862836 4.1345 BFGS: 57 17:02:33 -226.461705 4.1407 BFGS: 58 17:02:35 -227.082070 4.1580 BFGS: 59 17:02:35 -227.725573 4.1868 BFGS: 60 17:02:36 -228.393481 4.2266 BFGS: 61 17:02:37 -229.087629 4.2768 BFGS: 62 17:02:37 -229.810503 4.3380 BFGS: 63 17:02:39 -230.563802 4.4070 BFGS: 64 17:02:39 -231.347513 4.4843 BFGS: 65 17:02:40 -232.165615 4.5691 BFGS: 66 17:02:40 -233.019130 4.6645 BFGS: 67 17:02:41 -233.914186 4.7601 BFGS: 68 17:02:42 -234.849722 4.8608 BFGS: 69 17:02:44 -235.832040 5.0505 BFGS: 70 17:02:44 -236.862902 5.2506 BFGS: 71 17:02:45 -237.950036 5.4657 BFGS: 72 17:02:46 -239.097205 5.6837 BFGS: 73 17:02:47 -240.315416 5.9182 BFGS: 74 17:02:48 -241.611758 6.1611 BFGS: 75 17:02:49 -242.998360 6.4140 BFGS: 76 17:02:50 -244.487576 6.6715 BFGS: 77 17:02:52 -246.095594 6.9335 BFGS: 78 17:02:52 -247.836039 7.1896 BFGS: 79 17:02:53 -249.721142 7.4379 BFGS: 80 17:02:54 -251.743903 7.6469 BFGS: 81 17:02:55 -253.837574 7.8203 BFGS: 82 17:02:56 -255.886863 7.9134 BFGS: 83 17:02:57 -257.756265 8.0113 BFGS: 84 17:02:57 -259.372145 8.0326 BFGS: 85 17:02:59 -260.766554 7.9871 BFGS: 86 17:03:00 -262.022469 7.9121 BFGS: 87 17:03:01 -263.201170 7.8519 BFGS: 88 17:03:02 -264.317209 7.8362 BFGS: 89 17:03:03 -265.403531 7.8440 BFGS: 90 17:03:04 -266.468205 7.8377 BFGS: 91 17:03:05 -267.528509 7.8571 BFGS: 92 17:03:05 -268.582775 7.8550 BFGS: 93 17:03:06 -269.641398 7.8674 BFGS: 94 17:03:07 -270.701270 7.8719 BFGS: 95 17:03:08 -271.753417 7.8741 BFGS: 96 17:03:08 -272.810456 7.8687 BFGS: 97 17:03:09 -273.886395 7.8635 BFGS: 98 17:03:10 -275.001930 7.8433 BFGS: 99 17:03:11 -276.198026 7.8195 BFGS: 100 17:03:12 -277.466008 7.7733 BFGS: 101 17:03:13 -278.845954 8.2063 BFGS: 102 17:03:13 -280.356640 9.1395 BFGS: 103 17:03:14 -281.991670 9.9482 BFGS: 104 17:03:15 -283.803647 10.7046 BFGS: 105 17:03:16 -285.811131 11.4234 BFGS: 106 17:03:17 -288.039163 12.1864 BFGS: 107 17:03:18 -290.161228 12.8909 BFGS: 108 17:03:18 -291.576577 12.9665 BFGS: 109 17:03:19 -292.748519 12.7700 BFGS: 110 17:03:20 -293.802311 12.4736 BFGS: 111 17:03:21 -294.787443 12.1327 BFGS: 112 17:03:22 -295.727412 11.7717 BFGS: 113 17:03:23 -296.632091 11.4022 BFGS: 114 17:03:24 -297.505956 11.0291 BFGS: 115 17:03:25 -298.351820 10.6549 BFGS: 116 17:03:26 -299.171863 10.2807 BFGS: 117 17:03:27 -299.966736 9.9085 BFGS: 118 17:03:30 -300.739094 9.5374 BFGS: 119 17:03:31 -301.490106 9.1690 BFGS: 120 17:03:32 -302.221172 8.8038 BFGS: 121 17:03:33 -302.933712 8.4428 BFGS: 122 17:03:33 -303.629173 8.0867 BFGS: 123 17:03:34 -304.309031 7.7363 BFGS: 124 17:03:36 -304.975252 7.6424 BFGS: 125 17:03:37 -305.627798 7.7789 BFGS: 126 17:03:37 -306.269838 7.9139 BFGS: 127 17:03:38 -306.902517 8.0464 BFGS: 128 17:03:39 -307.527471 8.1767 BFGS: 129 17:03:40 -308.146638 8.3063 BFGS: 130 17:03:41 -308.761806 8.4346 BFGS: 131 17:03:42 -309.373122 8.7342 BFGS: 132 17:03:42 -309.982310 9.2032 BFGS: 133 17:03:43 -310.590316 9.6852 BFGS: 134 17:03:44 -311.198108 10.1808 BFGS: 135 17:03:45 -311.805889 10.6920 BFGS: 136 17:03:46 -312.407073 11.2316 BFGS: 137 17:03:46 -312.977675 11.8425 BFGS: 138 17:03:47 -313.527220 12.5012 BFGS: 139 17:03:48 -314.103106 13.1151 BFGS: 140 17:03:49 -314.672630 13.7359 BFGS: 141 17:03:50 -315.252992 14.3324 BFGS: 142 17:03:51 -315.840959 14.9087 BFGS: 143 17:03:52 -316.436332 15.4641 BFGS: 144 17:03:53 -317.031081 16.0163 BFGS: 145 17:03:54 -317.627733 16.5589 BFGS: 146 17:03:55 -318.230096 17.1021 BFGS: 147 17:03:56 -318.836131 17.6467 BFGS: 148 17:03:57 -319.448367 18.1901 BFGS: 149 17:03:59 -320.067848 18.7363 BFGS: 150 17:04:00 -320.696546 19.2846 BFGS: 151 17:04:01 -321.334896 19.8393 BFGS: 152 17:04:01 -321.984281 20.3965 BFGS: 153 17:04:02 -322.644454 20.9616 BFGS: 154 17:04:02 -323.316568 21.5343 BFGS: 155 17:04:03 -324.000464 22.1164 BFGS: 156 17:04:04 -324.696427 22.7072 BFGS: 157 17:04:05 -325.405927 23.3033 BFGS: 158 17:04:06 -326.124422 23.9108 BFGS: 159 17:04:07 -326.850463 24.5262 BFGS: 160 17:04:08 -327.582111 25.1484 BFGS: 161 17:04:08 -328.321176 25.7659 BFGS: 162 17:04:09 -329.067008 26.3696 BFGS: 163 17:04:11 -329.818383 26.9501 BFGS: 164 17:04:12 -330.575544 27.4906 BFGS: 165 17:04:13 -331.336254 27.9690 BFGS: 166 17:04:13 -332.098964 28.3838 BFGS: 167 17:04:14 -332.860709 28.7322 BFGS: 168 17:04:15 -333.623144 29.0163 BFGS: 169 17:04:16 -334.384662 29.2472 BFGS: 170 17:04:16 -335.144473 29.4344 BFGS: 171 17:04:17 -335.901730 29.5801 BFGS: 172 17:04:17 -336.653980 29.6911 BFGS: 173 17:04:19 -337.403903 29.7693 BFGS: 174 17:04:19 -338.147584 29.8374 BFGS: 175 17:04:20 -338.890348 29.8758 BFGS: 176 17:04:21 -339.626504 29.9194 BFGS: 177 17:04:22 -340.365180 29.9252 BFGS: 178 17:04:23 -341.095056 29.9619 BFGS: 179 17:04:23 -341.832963 29.9355 BFGS: 180 17:04:24 -342.556815 29.9716 BFGS: 181 17:04:25 -343.295483 29.9282 BFGS: 182 17:04:26 -344.021636 29.9421 BFGS: 183 17:04:27 -344.758318 29.9051 BFGS: 184 17:04:27 -345.491536 29.8940 BFGS: 185 17:04:28 -346.231011 29.8558 BFGS: 186 17:04:29 -346.973316 29.8237 BFGS: 187 17:04:29 -347.718103 29.7740 BFGS: 188 17:04:31 -348.468443 29.7281 BFGS: 189 17:04:31 -349.219909 29.6702 BFGS: 190 17:04:32 -349.979957 29.5928 BFGS: 191 17:04:33 -350.744538 29.5135 BFGS: 192 17:04:34 -351.518166 29.4190 BFGS: 193 17:04:35 -352.299070 29.3090 BFGS: 194 17:04:36 -353.086251 29.1897 BFGS: 195 17:04:38 -353.880037 29.0573 BFGS: 196 17:04:38 -354.682333 28.9065 BFGS: 197 17:04:39 -355.490989 28.7391 BFGS: 198 17:04:40 -356.304490 28.5512 BFGS: 199 17:04:40 -357.123362 28.3446 BFGS: 200 17:04:41 -357.945479 28.1148 BFGS: 201 17:04:42 -358.771139 27.8654 BFGS: 202 17:04:44 -359.597150 27.5929 BFGS: 203 17:04:45 -360.425230 27.3033 BFGS: 204 17:04:46 -361.251904 26.9899 BFGS: 205 17:04:47 -362.083978 26.6484 BFGS: 206 17:04:48 -362.902623 27.2509 BFGS: 207 17:04:49 -363.723429 28.2980 BFGS: 208 17:04:49 -364.525141 29.0905 BFGS: 209 17:04:51 -365.329082 30.1297 BFGS: 210 17:04:51 -366.118064 30.9748 BFGS: 211 17:04:53 -366.899915 31.9752 BFGS: 212 17:04:54 -367.675012 32.8584 BFGS: 213 17:04:55 -368.430444 33.8278 BFGS: 214 17:04:56 -369.191983 34.7371 BFGS: 215 17:04:57 -369.918139 35.6609 BFGS: 216 17:04:59 -370.657156 36.5892 BFGS: 217 17:05:00 -371.366272 37.4814 BFGS: 218 17:05:01 -372.071000 38.3817 BFGS: 219 17:05:02 -372.755275 39.2336 BFGS: 220 17:05:03 -373.426468 40.0908 BFGS: 221 17:05:05 -374.081487 40.8828 BFGS: 222 17:05:06 -374.724613 41.6921 BFGS: 223 17:05:07 -375.355789 42.4229 BFGS: 224 17:05:09 -375.985386 43.1974 BFGS: 225 17:05:11 -376.607449 43.8875 BFGS: 226 17:05:12 -377.232748 44.6369 BFGS: 227 17:05:13 -377.853111 45.3417 BFGS: 228 17:05:14 -378.472902 46.0483 BFGS: 229 17:05:15 -379.083631 46.7579 BFGS: 230 17:05:16 -379.683640 47.4241 BFGS: 231 17:05:18 -380.272153 48.0936 BFGS: 232 17:05:19 -380.848043 48.6998 BFGS: 233 17:05:20 -381.418224 49.3175 BFGS: 234 17:05:22 -381.989728 49.8694 BFGS: 235 17:05:23 -382.569748 50.4804 BFGS: 236 17:05:23 -383.151978 51.0561 BFGS: 237 17:05:24 -383.743354 51.6620 BFGS: 238 17:05:24 -384.342680 52.2555 BFGS: 239 17:05:24 -384.952887 52.8829 BFGS: 240 17:05:24 -385.568528 53.5152 BFGS: 241 17:05:24 -386.180401 54.1648 BFGS: 242 17:05:24 -386.776188 54.8013 BFGS: 243 17:05:27 -387.339549 55.4013 BFGS: 244 17:05:28 -387.864853 55.9123 BFGS: 245 17:05:29 -388.384657 56.3939 BFGS: 246 17:05:31 -388.895404 56.8509 BFGS: 247 17:05:32 -389.441990 57.3321 BFGS: 248 17:05:33 -390.094330 57.9839 BFGS: 249 17:05:34 -390.808685 58.7037 BFGS: 250 17:05:35 -391.537136 59.4687 BFGS: 251 17:05:36 -392.260120 60.2041 BFGS: 252 17:05:37 -392.983218 60.9635 BFGS: 253 17:05:38 -393.607688 61.5836 BFGS: 254 17:05:39 -394.197227 62.1608 BFGS: 255 17:05:40 -394.778889 62.7243 BFGS: 256 17:05:42 -395.375547 63.2991 BFGS: 257 17:05:43 -395.951327 63.8605 BFGS: 258 17:05:44 -396.526616 64.4020 BFGS: 259 17:05:46 -397.053624 64.9019 BFGS: 260 17:05:48 -397.551082 65.3451 BFGS: 261 17:05:51 -398.027178 65.7790 BFGS: 262 17:05:52 -398.571658 66.1567 BFGS: 263 17:05:52 -399.207281 67.0006 BFGS: 264 17:05:52 -399.855662 67.7485 BFGS: 265 17:05:53 -400.580844 68.4609 BFGS: 266 17:05:55 -401.404745 69.2391 BFGS: 267 17:05:56 -402.050649 69.7472 BFGS: 268 17:05:58 -402.735968 70.2857 BFGS: 269 17:05:59 -403.399041 70.8022 BFGS: 270 17:06:00 -404.050877 71.3205 BFGS: 271 17:06:01 -404.696900 71.8135 BFGS: 272 17:06:03 -405.356998 72.3388 BFGS: 273 17:06:03 -406.023398 72.7968 BFGS: 274 17:06:05 -406.714903 73.3608 BFGS: 275 17:06:06 -407.412065 73.7585 BFGS: 276 17:06:07 -408.154312 74.4960 BFGS: 277 17:06:08 -409.022263 76.8304 BFGS: 278 17:06:09 -409.809121 76.9859 BFGS: 279 17:06:10 -410.601437 77.9658 BFGS: 280 17:06:11 -411.412177 78.6687 BFGS: 281 17:06:12 -412.265916 78.9945 BFGS: 282 17:06:13 -413.142405 79.4545 BFGS: 283 17:06:14 -414.050729 79.9132 BFGS: 284 17:06:15 -414.990816 80.4016 BFGS: 285 17:06:17 -415.963867 80.9033 BFGS: 286 17:06:18 -416.972756 81.4106 BFGS: 287 17:06:19 -418.014842 81.9266 BFGS: 288 17:06:20 -419.091830 82.4453 BFGS: 289 17:06:21 -420.204676 82.9610 BFGS: 290 17:06:21 -421.353362 83.4611 BFGS: 291 17:06:22 -422.539866 83.9564 BFGS: 292 17:06:23 -423.765196 84.4367 BFGS: 293 17:06:24 -425.032299 84.8969 BFGS: 294 17:06:25 -426.338896 85.3256 BFGS: 295 17:06:26 -427.687135 85.7457 BFGS: 296 17:06:27 -429.080599 86.1261 BFGS: 297 17:06:28 -430.517870 86.4782 BFGS: 298 17:06:29 -432.001161 86.8002 BFGS: 299 17:06:30 -433.532707 87.0894 BFGS: 300 17:06:31 -435.112926 87.3391 BFGS: 301 17:06:33 -436.748000 87.5518 BFGS: 302 17:06:34 -438.440494 87.7067 BFGS: 303 17:06:35 -440.193973 87.8266 BFGS: 304 17:06:36 -442.012530 87.9012 BFGS: 305 17:06:37 -443.899748 87.9229 BFGS: 306 17:06:38 -445.860609 87.8877 BFGS: 307 17:06:38 -447.902571 87.7886 BFGS: 308 17:06:39 -450.030934 87.6277 BFGS: 309 17:06:39 -452.245109 87.3882 BFGS: 310 17:06:40 -454.556510 87.0695 BFGS: 311 17:06:41 -456.973603 86.6577 BFGS: 312 17:06:42 -459.496306 86.1505 BFGS: 313 17:06:43 -462.132082 85.5397 BFGS: 314 17:06:44 -464.885498 84.8157 BFGS: 315 17:06:45 -467.760791 83.9693 BFGS: 316 17:06:46 -470.761508 82.9915 BFGS: 317 17:06:47 -473.890232 81.8734 BFGS: 318 17:06:48 -477.145141 80.6069 BFGS: 319 17:06:49 -480.528395 79.1860 BFGS: 320 17:06:50 -484.041583 77.6049 BFGS: 321 17:06:51 -487.678683 75.8548 BFGS: 322 17:06:52 -491.429412 73.9321 BFGS: 323 17:06:53 -495.291901 71.8403 BFGS: 324 17:06:54 -499.256119 69.5810 BFGS: 325 17:06:55 -503.310561 67.1569 BFGS: 326 17:06:57 -507.439121 64.5812 BFGS: 327 17:06:58 -511.635616 61.8605 BFGS: 328 17:06:59 -515.889758 59.0029 BFGS: 329 17:07:00 -520.185096 56.0274 BFGS: 330 17:07:01 -524.522003 52.9367 BFGS: 331 17:07:01 -528.872815 49.7758 BFGS: 332 17:07:03 -533.228353 46.5548 BFGS: 333 17:07:04 -537.591946 43.2824 BFGS: 334 17:07:04 -541.954024 39.9649 BFGS: 335 17:07:05 -546.293019 36.5921 BFGS: 336 17:07:06 -550.498227 33.5725 BFGS: 337 17:07:07 -554.697822 30.6024 BFGS: 338 17:07:08 -558.723404 28.0043 BFGS: 339 17:07:09 -562.441726 26.7490 BFGS: 340 17:07:11 -565.785795 26.7262 BFGS: 341 17:07:11 -568.792884 26.6892 BFGS: 342 17:07:12 -571.536393 26.6525 BFGS: 343 17:07:13 -574.095085 26.6292 BFGS: 344 17:07:15 -576.531583 26.6235 BFGS: 345 17:07:16 -578.890301 26.6287 BFGS: 346 17:07:17 -581.202230 26.6564 BFGS: 347 17:07:18 -583.484213 26.6820 BFGS: 348 17:07:19 -585.755671 26.7166 BFGS: 349 17:07:19 -588.027558 26.7605 BFGS: 350 17:07:20 -590.306709 26.8121 BFGS: 351 17:07:20 -592.594153 26.8684 BFGS: 352 17:07:20 -594.893132 26.9406 BFGS: 353 17:07:21 -597.203660 27.0055 BFGS: 354 17:07:22 -599.534112 27.0676 BFGS: 355 17:07:23 -601.889116 27.1337 BFGS: 356 17:07:24 -604.270265 27.2115 BFGS: 357 17:07:24 -606.658705 27.2901 BFGS: 358 17:07:26 -609.082928 27.3507 BFGS: 359 17:07:27 -611.556087 27.4046 BFGS: 360 17:07:27 -614.102651 27.4489 BFGS: 361 17:07:28 -616.740045 27.4956 BFGS: 362 17:07:29 -619.496583 27.5254 BFGS: 363 17:07:31 -622.392327 27.5533 BFGS: 364 17:07:31 -625.459991 27.5613 BFGS: 365 17:07:32 -628.736913 27.5534 BFGS: 366 17:07:33 -632.125311 27.5342 BFGS: 367 17:07:34 -635.526025 27.5004 BFGS: 368 17:07:35 -638.936883 27.4275 BFGS: 369 17:07:36 -642.358035 27.6508 BFGS: 370 17:07:37 -645.771823 27.9982 BFGS: 371 17:07:38 -649.156538 28.3010 BFGS: 372 17:07:38 -652.495805 28.5422 BFGS: 373 17:07:39 -655.744640 28.7308 BFGS: 374 17:07:40 -658.929516 28.8640 BFGS: 375 17:07:41 -662.227263 28.9903 BFGS: 376 17:07:41 -665.470710 29.0356 BFGS: 377 17:07:42 -668.765427 29.0749 BFGS: 378 17:07:43 -671.949602 29.0402 BFGS: 379 17:07:44 -675.167724 29.0478 BFGS: 380 17:07:45 -678.136902 28.9658 BFGS: 381 17:07:46 -681.118904 28.9445 BFGS: 382 17:07:47 -683.891524 28.8939 BFGS: 383 17:07:48 -686.590767 28.8441 BFGS: 384 17:07:49 -689.221188 28.8035 BFGS: 385 17:07:50 -691.796168 28.7677 BFGS: 386 17:07:51 -694.333276 28.7195 BFGS: 387 17:07:52 -696.854167 28.6819 BFGS: 388 17:07:52 -699.359250 28.6304 BFGS: 389 17:07:54 -701.871019 28.5777 BFGS: 390 17:07:54 -704.406041 28.5382 BFGS: 391 17:07:54 -706.996381 28.4714 BFGS: 392 17:07:55 -709.814284 28.3885 BFGS: 393 17:07:56 -712.825738 28.2284 BFGS: 394 17:07:57 -716.100458 27.9911 BFGS: 395 17:07:58 -719.635179 27.6687 BFGS: 396 17:07:59 -723.195743 27.3037 BFGS: 397 17:08:00 -726.848285 26.8793 BFGS: 398 17:08:00 -730.205304 26.4680 BFGS: 399 17:08:01 -733.033573 26.1328 BFGS: 400 17:08:02 -735.756478 25.7973 BFGS: 401 17:08:03 -738.160448 25.5527 BFGS: 402 17:08:03 -740.420196 25.3198 BFGS: 403 17:08:04 -742.556127 25.1276 BFGS: 404 17:08:05 -744.634005 24.9417 BFGS: 405 17:08:05 -746.634900 24.7905 BFGS: 406 17:08:08 -748.595848 24.6363 BFGS: 407 17:08:09 -750.513535 24.5017 BFGS: 408 17:08:10 -752.421632 24.3631 BFGS: 409 17:08:10 -754.310226 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17:13:50 -1433.030163 14.9482 BFGS: 713 17:13:51 -1434.086330 15.6829 BFGS: 714 17:13:52 -1435.124133 16.6079 BFGS: 715 17:13:52 -1436.160884 18.0620 BFGS: 716 17:13:53 -1437.220453 19.5705 BFGS: 717 17:13:54 -1438.201933 20.8432 BFGS: 718 17:13:56 -1438.892252 21.0630 BFGS: 719 17:13:58 -1439.473047 20.8568 BFGS: 720 17:13:58 -1440.004243 20.6227 BFGS: 721 17:14:00 -1440.511167 20.3740 BFGS: 722 17:14:01 -1441.002738 20.1438 BFGS: 723 17:14:02 -1441.480790 19.9035 BFGS: 724 17:14:04 -1441.952684 19.6697 BFGS: 725 17:14:05 -1442.422569 19.4267 BFGS: 726 17:14:06 -1442.902543 19.1730 BFGS: 727 17:14:07 -1443.403643 18.9092 BFGS: 728 17:14:08 -1443.937759 18.6310 BFGS: 729 17:14:10 -1444.517312 18.3264 BFGS: 730 17:14:11 -1445.148121 17.9955 BFGS: 731 17:14:12 -1445.843889 17.6179 BFGS: 732 17:14:13 -1446.609916 17.2041 BFGS: 733 17:14:14 -1447.447004 16.7369 BFGS: 734 17:14:15 -1448.358389 16.2240 BFGS: 735 17:14:16 -1449.335244 15.6570 BFGS: 736 17:14:17 -1450.366437 15.0382 BFGS: 737 17:14:18 -1451.438108 14.3654 BFGS: 738 17:14:18 -1452.536153 13.6374 BFGS: 739 17:14:19 -1453.645996 13.2516 BFGS: 740 17:14:19 -1454.760383 13.5535 BFGS: 741 17:14:21 -1455.894440 13.7786 BFGS: 742 17:14:22 -1457.073402 13.9626 BFGS: 743 17:14:24 -1458.311433 14.1529 BFGS: 744 17:14:26 -1459.607552 14.3465 BFGS: 745 17:14:27 -1460.715006 14.4414 BFGS: 746 17:14:28 -1461.637296 14.3080 BFGS: 747 17:14:30 -1462.499587 14.5601 BFGS: 748 17:14:31 -1463.356611 15.8089 BFGS: 749 17:14:32 -1464.223990 15.8970 BFGS: 750 17:14:34 -1465.003424 16.5516 BFGS: 751 17:14:34 -1465.743903 16.8809 BFGS: 752 17:14:35 -1466.449407 16.9895 BFGS: 753 17:14:35 -1467.161636 17.0949 BFGS: 754 17:14:37 -1467.881282 17.0427 BFGS: 755 17:14:38 -1468.622549 16.9907 BFGS: 756 17:14:39 -1469.380541 16.8525 BFGS: 757 17:14:40 -1470.163279 16.6869 BFGS: 758 17:14:41 -1470.972130 17.3073 BFGS: 759 17:14:43 -1471.821474 18.4534 BFGS: 760 17:14:44 -1472.764663 19.7548 BFGS: 761 17:14:45 -1473.968297 21.3124 BFGS: 762 17:14:46 -1475.353289 22.9951 BFGS: 763 17:14:47 -1476.793512 24.6868 BFGS: 764 17:14:49 -1478.243840 26.4075 BFGS: 765 17:14:50 -1479.713088 28.1416 BFGS: 766 17:14:51 -1481.084926 29.7640 BFGS: 767 17:14:52 -1482.426131 31.2378 BFGS: 768 17:14:54 -1483.773556 32.5541 BFGS: 769 17:14:55 -1485.139752 33.7597 BFGS: 770 17:14:56 -1486.518859 34.8698 BFGS: 771 17:14:58 -1487.897464 35.9059 BFGS: 772 17:14:59 -1489.270517 36.8683 BFGS: 773 17:15:00 -1490.617912 37.7663 BFGS: 774 17:15:01 -1491.921288 38.6027 BFGS: 775 17:15:03 -1493.167358 39.3820 BFGS: 776 17:15:04 -1494.341906 40.0893 BFGS: 777 17:15:06 -1495.431404 40.7173 BFGS: 778 17:15:07 -1496.418793 41.2587 BFGS: 779 17:15:08 -1497.285846 41.7259 BFGS: 780 17:15:09 -1498.007807 43.4924 BFGS: 781 17:15:10 -1498.612894 46.3547 BFGS: 782 17:15:11 -1499.163402 49.1006 BFGS: 783 17:15:12 -1499.693492 51.9412 BFGS: 784 17:15:14 -1500.344887 54.6470 BFGS: 785 17:15:15 -1501.117338 57.6654 BFGS: 786 17:15:16 -1502.155200 61.3729 BFGS: 787 17:15:17 -1503.511465 65.0296 BFGS: 788 17:15:18 -1505.467133 69.0324 BFGS: 789 17:15:18 -1507.987308 72.7449 BFGS: 790 17:15:19 -1511.296676 76.3508 BFGS: 791 17:15:21 -1514.123899 78.2459 BFGS: 792 17:15:22 -1517.195381 79.5373 BFGS: 793 17:15:22 -1520.168801 80.0078 BFGS: 794 17:15:23 -1523.508738 80.0088 BFGS: 795 17:15:25 -1527.070814 79.6512 BFGS: 796 17:15:25 -1531.041436 78.6852 BFGS: 797 17:15:26 -1535.813715 77.7811 BFGS: 798 17:15:27 -1540.511276 75.4675 BFGS: 799 17:15:28 -1548.103043 74.2796 BFGS: 800 17:15:30 -1554.113327 70.0226 BFGS: 801 17:15:31 -1561.656472 67.0037 BFGS: 802 17:15:32 -1567.542297 62.5846 BFGS: 803 17:15:33 -1573.083623 58.9892 BFGS: 804 17:15:33 -1577.966347 55.1321 BFGS: 805 17:15:34 -1582.478241 51.6644 BFGS: 806 17:15:35 -1586.366530 48.5315 BFGS: 807 17:15:36 -1589.693818 45.8336 BFGS: 808 17:15:37 -1592.721341 43.4480 BFGS: 809 17:15:38 -1595.558552 41.1998 BFGS: 810 17:15:39 -1598.304316 39.1410 BFGS: 811 17:15:41 -1601.015631 37.0681 BFGS: 812 17:15:42 -1603.745574 35.2406 BFGS: 813 17:15:43 -1606.511523 33.2222 BFGS: 814 17:15:44 -1609.394057 31.6968 BFGS: 815 17:15:45 -1612.387403 29.5072 BFGS: 816 17:15:46 -1615.565740 28.3760 BFGS: 817 17:15:48 -1618.884243 26.9134 BFGS: 818 17:15:49 -1622.374488 27.7953 BFGS: 819 17:15:50 -1625.766711 28.6841 BFGS: 820 17:15:51 -1629.208724 29.5393 BFGS: 821 17:15:53 -1632.546497 30.3404 BFGS: 822 17:15:54 -1635.882117 31.0388 BFGS: 823 17:15:55 -1639.054383 31.6627 BFGS: 824 17:15:56 -1642.183979 32.1296 BFGS: 825 17:15:57 -1645.099204 32.4905 BFGS: 826 17:15:58 -1648.026213 32.6536 BFGS: 827 17:15:59 -1650.737701 32.7674 BFGS: 828 17:16:00 -1653.616801 33.6490 BFGS: 829 17:16:00 -1656.249527 34.5135 BFGS: 830 17:16:01 -1658.444224 35.4327 BFGS: 831 17:16:03 -1661.108178 35.7626 BFGS: 832 17:16:04 -1662.935503 35.9370 BFGS: 833 17:16:04 -1665.113894 36.0285 BFGS: 834 17:16:05 -1666.970905 35.6816 BFGS: 835 17:16:06 -1668.973993 35.4489 BFGS: 836 17:16:07 -1670.887803 34.8507 BFGS: 837 17:16:07 -1672.860211 34.3267 BFGS: 838 17:16:08 -1674.787159 33.5827 BFGS: 839 17:16:09 -1676.734871 32.9136 BFGS: 840 17:16:10 -1678.662685 32.0951 BFGS: 841 17:16:11 -1680.596091 31.3571 BFGS: 842 17:16:12 -1682.506797 30.4903 BFGS: 843 17:16:13 -1684.418542 29.7300 BFGS: 844 17:16:14 -1686.300141 29.7823 BFGS: 845 17:16:15 -1688.173294 30.1728 BFGS: 846 17:16:16 -1690.018224 30.4500 BFGS: 847 17:16:17 -1691.842993 30.3853 BFGS: 848 17:16:18 -1693.649495 30.1213 BFGS: 849 17:16:19 -1695.416241 29.5426 BFGS: 850 17:16:20 -1697.159067 28.6905 BFGS: 851 17:16:22 -1698.841626 27.5554 BFGS: 852 17:16:23 -1700.485768 26.1162 BFGS: 853 17:16:23 -1702.039388 24.4521 BFGS: 854 17:16:24 -1703.541066 22.4789 BFGS: 855 17:16:26 -1704.910123 21.7485 BFGS: 856 17:16:27 -1706.219062 21.1661 BFGS: 857 17:16:28 -1707.355793 21.0512 BFGS: 858 17:16:29 -1708.436733 19.8088 BFGS: 859 17:16:30 -1709.338258 19.6041 BFGS: 860 17:16:31 -1710.259796 20.2444 BFGS: 861 17:16:32 -1711.060517 22.4649 BFGS: 862 17:16:34 -1712.086867 27.0984 BFGS: 863 17:16:35 -1713.461665 29.4058 BFGS: 864 17:16:36 -1716.258401 32.1275 BFGS: 865 17:16:38 -1719.462513 29.7320 BFGS: 866 17:16:39 -1722.327453 19.5962 BFGS: 867 17:16:40 -1723.264291 15.6502 BFGS: 868 17:16:41 -1723.535477 15.0684 BFGS: 869 17:16:43 -1723.717209 14.8514 BFGS: 870 17:16:43 -1723.905889 15.3400 BFGS: 871 17:16:45 -1723.957124 15.4031 BFGS: 872 17:16:46 -1724.063849 15.8454 BFGS: 873 17:16:48 -1724.118010 16.0912 BFGS: 874 17:16:49 -1724.221220 15.7814 BFGS: 875 17:16:50 -1724.325231 15.2099 BFGS: 876 17:16:50 -1724.473124 15.6530 BFGS: 877 17:16:51 -1724.610311 15.6669 BFGS: 878 17:16:51 -1724.769295 15.6056 BFGS: 879 17:16:52 -1724.978833 15.2418 BFGS: 880 17:16:53 -1725.342317 14.6346 BFGS: 881 17:16:54 -1725.884147 13.7511 BFGS: 882 17:16:55 -1726.575608 12.8136 BFGS: 883 17:16:56 -1727.050764 12.5686 BFGS: 884 17:16:58 -1727.281380 12.7784 BFGS: 885 17:16:59 -1727.398158 12.9001 BFGS: 886 17:17:00 -1727.493971 12.7944 BFGS: 887 17:17:01 -1727.573973 12.4289 BFGS: 888 17:17:02 -1727.627927 11.9687 BFGS: 889 17:17:04 -1727.662929 11.5982 BFGS: 890 17:17:05 -1727.699129 11.2757 BFGS: 891 17:17:06 -1727.763177 10.8577 BFGS: 892 17:17:07 -1727.897501 10.1741 BFGS: 893 17:17:08 -1728.178067 9.0062 BFGS: 894 17:17:09 -1728.673048 9.6544 BFGS: 895 17:17:10 -1729.257222 11.7889 BFGS: 896 17:17:11 -1729.622048 12.8596 BFGS: 897 17:17:13 -1729.720579 12.7390 BFGS: 898 17:17:13 -1729.742671 12.4965 BFGS: 899 17:17:14 -1729.754024 12.2695 BFGS: 900 17:17:15 -1729.759760 12.1355 BFGS: 901 17:17:16 -1729.762642 12.0517 BFGS: 902 17:17:17 -1729.763790 12.0300 BFGS: 903 17:17:17 -1729.764785 12.0146 BFGS: 904 17:17:18 -1729.765259 12.0167 BFGS: 905 17:17:19 -1729.768260 12.0133 BFGS: 906 17:17:19 -1729.775221 11.9977 BFGS: 907 17:17:20 -1729.793114 11.9436 BFGS: 908 17:17:21 -1729.839603 11.7870 BFGS: 909 17:17:22 -1729.957223 11.3283 BFGS: 910 17:17:23 -1730.236183 10.3140 BFGS: 911 17:17:23 -1730.850088 7.9891 BFGS: 912 17:17:24 -1731.685305 5.2570 BFGS: 913 17:17:25 -1732.372085 5.1687 BFGS: 914 17:17:26 -1732.890095 5.2355 BFGS: 915 17:17:26 -1733.037093 4.8677 BFGS: 916 17:17:27 -1733.081322 4.6772 BFGS: 917 17:17:28 -1733.107975 5.3873 BFGS: 918 17:17:28 -1733.109032 5.4340 BFGS: 919 17:17:29 -1733.111043 5.5032 BFGS: 920 17:17:30 -1733.115769 5.5699 BFGS: 921 17:17:30 -1733.127860 5.6363 BFGS: 922 17:17:31 -1733.159161 6.2948 BFGS: 923 17:17:32 -1733.239106 7.7776 BFGS: 924 17:17:33 -1733.435934 9.7799 BFGS: 925 17:17:33 -1733.874274 11.7569 BFGS: 926 17:17:34 -1734.581236 11.5271 BFGS: 927 17:17:35 -1735.292661 7.3169 BFGS: 928 17:17:36 -1735.636150 2.5812 BFGS: 929 17:17:37 -1735.699787 1.5314 BFGS: 930 17:17:38 -1735.706203 1.3517 BFGS: 931 17:17:39 -1735.707531 1.3049 BFGS: 932 17:17:40 -1735.708175 1.3490 BFGS: 933 17:17:41 -1735.708887 1.4034 BFGS: 934 17:17:42 -1735.709004 1.3896 BFGS: 935 17:17:43 -1735.709103 1.3676 BFGS: 936 17:17:44 -1735.709117 1.3631 BFGS: 937 17:17:44 -1735.709129 1.3581 BFGS: 938 17:17:45 -1735.709137 1.3570 BFGS: 939 17:17:46 -1735.709176 1.3551 BFGS: 940 17:17:47 -1735.709256 1.3533 BFGS: 941 17:17:49 -1735.709485 1.3504 BFGS: 942 17:17:50 -1735.710060 1.3445 BFGS: 943 17:17:51 -1735.711570 1.3715 BFGS: 944 17:17:53 -1735.715405 1.4364 BFGS: 945 17:17:54 -1735.724910 1.5101 BFGS: 946 17:17:55 -1735.746324 1.5505 BFGS: 947 17:17:57 -1735.781015 1.3814 BFGS: 948 17:17:58 -1735.824662 0.8483 BFGS: 949 17:17:59 -1735.845410 0.2895 BFGS: 950 17:18:00 -1735.849435 0.0502 BFGS: 951 17:18:01 -1735.849656 0.0095 BFGS: 952 17:18:02 -1735.849659 0.0010 BFGS: 953 17:18:03 -1735.849659 0.0004 BFGS: 954 17:18:04 -1735.849659 0.0001 BFGS: 955 17:18:06 -1735.849659 0.0000 BFGS: 956 17:18:06 -1735.849659 0.0000 BFGS: 957 17:18:08 -1735.849659 0.0000 BFGS: 958 17:18:09 -1735.849659 0.0000 BFGS: 959 17:18:10 -1735.849659 0.0000 BFGS: 960 17:18:11 -1735.849659 0.0000 BFGS: 961 17:18:13 -1735.849659 0.0000 Minimization converged after 961 steps. Maximum force component: 1.6227371422424886e-08 eV/Angstrom Maximum stress component: 4.5185937597776924e-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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.16261410e-01 2.50000000e-01 7.49458957e-01] [3.83738590e-01 7.50000000e-01 2.49458957e-01] [8.83738590e-01 7.50000000e-01 2.50541043e-01] [6.16261410e-01 2.50000000e-01 7.50541043e-01] [2.83979675e-01 2.50000000e-01 1.00000000e+00] [2.16020325e-01 7.50000000e-01 5.00000000e-01] [7.16020325e-01 7.50000000e-01 2.84020043e-12] [7.83979675e-01 2.50000000e-01 5.00000000e-01] [1.16261410e-01 2.50000000e-01 2.50541043e-01] [3.83738590e-01 7.50000000e-01 7.50541043e-01] [8.83738590e-01 7.50000000e-01 7.49458957e-01] [6.16261410e-01 2.50000000e-01 2.49458957e-01] [2.88710638e-01 4.28043824e-01 5.00000000e-01] [2.11289362e-01 5.71956176e-01 1.00000000e+00] [7.11289362e-01 9.28043824e-01 5.00000000e-01] [7.88710638e-01 7.19561759e-02 3.33333361e-12] [7.11289362e-01 5.71956176e-01 5.00000000e-01] [7.88710638e-01 4.28043824e-01 3.33333361e-12] [2.88710638e-01 7.19561759e-02 5.00000000e-01] [2.11289362e-01 9.28043824e-01 1.00000000e+00] [9.31725543e-01 2.50000000e-01 2.28754912e-01] [5.68274457e-01 7.50000000e-01 7.28754912e-01] [6.82744569e-02 7.50000000e-01 7.71245088e-01] [4.31725543e-01 2.50000000e-01 2.71245088e-01] [4.31725543e-01 2.50000000e-01 7.28754912e-01] [6.82744569e-02 7.50000000e-01 2.28754912e-01] [5.68274457e-01 7.50000000e-01 2.71245088e-01] [9.31725543e-01 2.50000000e-01 7.71245088e-01] [8.73928784e-02 5.15760848e-01 5.00000000e-01] [4.12607122e-01 4.84239152e-01 1.42291953e-12] [9.12607122e-01 1.57608476e-02 5.00000000e-01] [5.87392878e-01 9.84239152e-01 1.00000000e+00] [9.12607122e-01 4.84239152e-01 5.00000000e-01] [5.87392878e-01 5.15760848e-01 1.00000000e+00] [8.73928784e-02 9.84239152e-01 5.00000000e-01] [4.12607122e-01 1.57608476e-02 1.42272614e-12]] cellpar = Cell([[7.218824076195119, -3.2577617256112136e-36, 0.0], [-9.005322832820575e-35, 4.2704255730688025, 0.0], [0.0, 0.0, 2.766080998455594]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.32031344e-10 -2.85227552e-46 -9.55882533e-09] [-6.32031344e-10 2.85227552e-46 -9.55882533e-09] [-6.32031344e-10 2.85227552e-46 9.55882533e-09] [ 6.32031344e-10 -2.85227552e-46 9.55882533e-09] [ 1.41636009e-08 -3.23402091e-28 3.69715750e-09] [-1.41636009e-08 6.39184948e-45 3.69715750e-09] [-1.41636009e-08 4.31202788e-28 -3.69715750e-09] [ 1.41636009e-08 4.31202788e-28 -3.69715750e-09] [ 7.88814834e-10 -1.07800697e-28 1.62273714e-08] [-7.88814834e-10 3.55981909e-46 1.62273714e-08] [-7.88814834e-10 3.55981909e-46 -1.62273714e-08] [ 7.88814834e-10 -3.55981909e-46 -1.62273714e-08] [-4.62472712e-09 1.07868556e-08 9.95736459e-11] [ 4.62472712e-09 -1.07868556e-08 9.95736459e-11] [ 4.62472712e-09 1.07868556e-08 -9.95736459e-11] [-4.62472712e-09 -1.07868556e-08 -9.95736459e-11] [ 4.62472712e-09 -1.07868556e-08 -9.95736459e-11] [-4.62472712e-09 1.07868556e-08 -9.95736459e-11] [-4.62472712e-09 -1.07868556e-08 9.95736459e-11] [ 4.62472712e-09 1.07868556e-08 9.95736459e-11] [-8.25284543e-09 -2.69501743e-29 3.44860697e-09] [ 8.25284543e-09 2.15601394e-28 3.44860697e-09] [ 8.25284543e-09 6.46804182e-28 -3.44860697e-09] [-8.25284543e-09 2.35814025e-28 -3.44860697e-09] [-4.42604970e-10 3.23402091e-28 2.26035863e-09] [ 4.42604970e-10 -4.31202788e-28 2.26035863e-09] [ 4.42604970e-10 -1.99741885e-46 -2.26035863e-09] [-4.42604970e-10 4.44677875e-28 -2.26035863e-09] [-8.43609151e-10 6.23887902e-09 -5.12389691e-09] [ 8.43609151e-10 -6.23887902e-09 -5.12389691e-09] [ 8.43609151e-10 6.23887902e-09 5.12389691e-09] [-8.43609151e-10 -6.23887902e-09 5.12389691e-09] [ 8.43609151e-10 -6.23887902e-09 5.12389691e-09] [-8.43609151e-10 6.23887902e-09 5.12389691e-09] [-8.43609151e-10 -6.23887902e-09 -5.12389691e-09] [ 8.43609151e-10 6.23887902e-09 -5.12389691e-09]] stress = [ 3.65941942e-12 -4.51859376e-10 4.05188602e-10 0.00000000e+00 0.00000000e+00 1.63773184e-30] energy per atom = -43.39624148022527 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B2_oP40_62_a3cd_2cd, while relaxed is A3B2_oC40_63_acfg_fg. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.