element(s): ['C', 'H', 'O'] AFLOW prototype label: A2BC2_mP20_11_4e_2e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2174', '0.91419243', '0.99874546', '90.0979', '0.097038926', '0.79652128', '0.30541244', '0.89531951', '0.41068245', '0.68483054', '0.19379718', '0.58089939', '0.77801289', '0.7614316', '0.26739185', '0.21538768', '0.90580805', '0.87706109', '0.38326238', '0.087910201', '0.59923792', '0.61577829', '0.1218019', '0.39309693'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.90296107 0.25 0.20347872] [0.69458756 0.25 0.10468049] [0.58931755 0.25 0.31516946] [0.80620282 0.25 0.41910061] [0.22198711 0.25 0.2385684 ] [0.73260815 0.25 0.78461232] [0.09419195 0.25 0.12293891] [0.61673762 0.25 0.9120898 ] [0.40076208 0.25 0.38422171] [0.8781981 0.25 0.60690307]] spacegroup = 11 cell = [[6.2174, 0, 0], [0, 5.6839, 0], [-0.010610197633311, 0, 6.2095909352957]] ========================================= Step Time Energy fmax BFGS: 0 16:01:19 -87.834974 139.3613 BFGS: 1 16:01:20 -118.330304 40.2024 BFGS: 2 16:01:20 -131.017047 25.3217 BFGS: 3 16:01:20 -132.037969 36.9498 BFGS: 4 16:01:20 -135.886188 34.4157 BFGS: 5 16:01:20 -141.099474 20.7845 BFGS: 6 16:01:20 -145.323705 23.0758 BFGS: 7 16:01:20 -149.643441 27.1213 BFGS: 8 16:01:20 -153.401932 23.4137 BFGS: 9 16:01:20 -153.938901 14.6474 BFGS: 10 16:01:20 -149.497943 75.4113 BFGS: 11 16:01:20 -149.988563 27.4048 BFGS: 12 16:01:20 -153.722359 12.9472 BFGS: 13 16:01:20 -154.533540 10.6586 BFGS: 14 16:01:20 -154.860629 11.2987 BFGS: 15 16:01:20 -155.037493 11.1602 BFGS: 16 16:01:20 -155.376451 10.4877 BFGS: 17 16:01:20 -155.887221 11.6015 BFGS: 18 16:01:21 -156.359131 11.9499 BFGS: 19 16:01:21 -156.808103 12.2121 BFGS: 20 16:01:21 -157.257917 12.4605 BFGS: 21 16:01:21 -157.708960 12.6737 BFGS: 22 16:01:21 -158.159493 15.7872 BFGS: 23 16:01:21 -158.610167 19.4151 BFGS: 24 16:01:21 -159.061485 23.0301 BFGS: 25 16:01:21 -159.519836 26.3018 BFGS: 26 16:01:21 -160.002166 29.3856 BFGS: 27 16:01:21 -160.546758 31.5290 BFGS: 28 16:01:22 -161.243201 34.0089 BFGS: 29 16:01:22 -162.314898 31.3241 BFGS: 30 16:01:22 -163.748281 49.9003 BFGS: 31 16:01:22 -165.599276 57.0854 BFGS: 32 16:01:22 -168.111735 41.9840 BFGS: 33 16:01:22 -170.345200 24.6446 BFGS: 34 16:01:22 -172.026047 14.4349 BFGS: 35 16:01:23 -172.975785 14.6729 BFGS: 36 16:01:23 -173.661489 14.6287 BFGS: 37 16:01:23 -174.212328 15.5401 BFGS: 38 16:01:23 -174.704421 16.8755 BFGS: 39 16:01:23 -175.169646 17.9662 BFGS: 40 16:01:23 -175.623592 18.8786 BFGS: 41 16:01:23 -176.074485 19.6405 BFGS: 42 16:01:23 -176.527184 20.2858 BFGS: 43 16:01:23 -176.983337 20.8318 BFGS: 44 16:01:24 -177.443128 21.2883 BFGS: 45 16:01:24 -177.922327 21.7084 BFGS: 46 16:01:24 -178.431078 22.0641 BFGS: 47 16:01:24 -178.976671 22.3440 BFGS: 48 16:01:24 -179.568243 22.4905 BFGS: 49 16:01:24 -180.217690 22.6004 BFGS: 50 16:01:24 -180.930655 22.3450 BFGS: 51 16:01:24 -181.647474 21.9980 BFGS: 52 16:01:24 -182.334542 21.4263 BFGS: 53 16:01:24 -182.849008 20.6821 BFGS: 54 16:01:25 -183.710824 21.7818 BFGS: 55 16:01:25 -184.522838 21.5076 BFGS: 56 16:01:25 -185.318866 21.1420 BFGS: 57 16:01:25 -186.181928 20.7366 BFGS: 58 16:01:25 -186.884451 20.4604 BFGS: 59 16:01:25 -187.769440 20.1667 BFGS: 60 16:01:25 -188.650229 19.9273 BFGS: 61 16:01:25 -189.535474 19.7167 BFGS: 62 16:01:26 -190.438771 19.5342 BFGS: 63 16:01:26 -191.365698 19.3643 BFGS: 64 16:01:26 -192.321398 19.2006 BFGS: 65 16:01:26 -193.306420 19.0403 BFGS: 66 16:01:26 -194.312053 18.8890 BFGS: 67 16:01:26 -195.330668 18.7481 BFGS: 68 16:01:26 -196.349557 18.6168 BFGS: 69 16:01:26 -197.354369 18.5043 BFGS: 70 16:01:27 -198.336703 18.4116 BFGS: 71 16:01:27 -199.361301 18.2993 BFGS: 72 16:01:27 -200.494497 18.1167 BFGS: 73 16:01:27 -201.638452 17.8646 BFGS: 74 16:01:27 -202.755605 17.6332 BFGS: 75 16:01:27 -203.879848 17.3882 BFGS: 76 16:01:27 -205.008378 17.1265 BFGS: 77 16:01:27 -206.130148 16.8757 BFGS: 78 16:01:27 -207.254172 16.6113 BFGS: 79 16:01:28 -208.367685 16.3472 BFGS: 80 16:01:28 -209.470251 16.0815 BFGS: 81 16:01:28 -210.563707 15.8167 BFGS: 82 16:01:28 -211.644909 15.5602 BFGS: 83 16:01:28 -212.721399 17.7509 BFGS: 84 16:01:28 -213.797114 20.0198 BFGS: 85 16:01:28 -214.877014 22.2835 BFGS: 86 16:01:28 -215.962290 24.5733 BFGS: 87 16:01:28 -217.061649 26.8830 BFGS: 88 16:01:28 -218.160923 29.2271 BFGS: 89 16:01:28 -219.237688 32.0582 BFGS: 90 16:01:29 -220.297953 34.9363 BFGS: 91 16:01:29 -221.340283 37.7848 BFGS: 92 16:01:29 -222.369225 40.5905 BFGS: 93 16:01:29 -223.382942 43.2863 BFGS: 94 16:01:29 -224.389628 45.8909 BFGS: 95 16:01:29 -225.387694 48.3145 BFGS: 96 16:01:29 -226.394792 50.6131 BFGS: 97 16:01:29 -227.403388 52.7225 BFGS: 98 16:01:29 -228.438508 54.7374 BFGS: 99 16:01:29 -229.478694 56.5540 BFGS: 100 16:01:29 -230.504957 58.2037 BFGS: 101 16:01:29 -231.539207 59.6979 BFGS: 102 16:01:30 -232.565748 61.0401 BFGS: 103 16:01:30 -233.599595 62.2244 BFGS: 104 16:01:30 -234.634480 63.2738 BFGS: 105 16:01:30 -235.675235 64.1601 BFGS: 106 16:01:30 -236.718291 64.8756 BFGS: 107 16:01:30 -237.764810 65.4326 BFGS: 108 16:01:30 -238.813768 65.7870 BFGS: 109 16:01:30 -239.841831 65.9898 BFGS: 110 16:01:30 -240.855570 65.9001 BFGS: 111 16:01:30 -241.797785 65.7702 BFGS: 112 16:01:31 -242.711911 65.3109 BFGS: 113 16:01:31 -243.579924 64.8202 BFGS: 114 16:01:31 -244.387519 64.0064 BFGS: 115 16:01:31 -245.134981 63.3520 BFGS: 116 16:01:31 -245.837074 62.2639 BFGS: 117 16:01:31 -246.504457 61.6684 BFGS: 118 16:01:31 -247.145384 60.3430 BFGS: 119 16:01:31 -247.763310 59.8427 BFGS: 120 16:01:31 -248.362324 58.6117 BFGS: 121 16:01:31 -248.950004 57.9296 BFGS: 122 16:01:31 -249.525830 56.9408 BFGS: 123 16:01:32 -250.091860 56.1520 BFGS: 124 16:01:32 -250.649683 55.2941 BFGS: 125 16:01:32 -251.201112 54.5059 BFGS: 126 16:01:32 -251.746386 53.7245 BFGS: 127 16:01:32 -252.286733 52.9534 BFGS: 128 16:01:32 -252.823248 52.2234 BFGS: 129 16:01:32 -253.356532 51.5008 BFGS: 130 16:01:32 -253.887125 50.7984 BFGS: 131 16:01:32 -254.416124 50.1002 BFGS: 132 16:01:32 -254.944272 49.4185 BFGS: 133 16:01:32 -255.471755 48.7258 BFGS: 134 16:01:32 -255.996292 48.1077 BFGS: 135 16:01:32 -256.519414 47.4523 BFGS: 136 16:01:32 -257.041997 46.9681 BFGS: 137 16:01:32 -257.566422 46.2877 BFGS: 138 16:01:33 -258.050415 43.2271 BFGS: 139 16:01:33 -258.632739 42.7723 BFGS: 140 16:01:33 -259.164508 42.1353 BFGS: 141 16:01:33 -259.664326 41.3469 BFGS: 142 16:01:33 -260.257876 41.0334 BFGS: 143 16:01:33 -260.815261 40.5372 BFGS: 144 16:01:33 -261.439732 40.4128 BFGS: 145 16:01:33 -262.066825 40.3129 BFGS: 146 16:01:33 -262.702500 40.2398 BFGS: 147 16:01:33 -263.351223 40.1713 BFGS: 148 16:01:33 -264.019550 40.1330 BFGS: 149 16:01:33 -264.717060 40.0992 BFGS: 150 16:01:33 -265.465726 40.0338 BFGS: 151 16:01:34 -266.713508 37.0943 BFGS: 152 16:01:34 -267.775705 34.5720 BFGS: 153 16:01:34 -268.719391 32.0678 BFGS: 154 16:01:34 -269.582530 29.9172 BFGS: 155 16:01:34 -270.401567 28.2562 BFGS: 156 16:01:34 -271.193224 26.7248 BFGS: 157 16:01:34 -271.975392 25.3765 BFGS: 158 16:01:34 -272.764032 24.0968 BFGS: 159 16:01:34 -273.481171 23.4180 BFGS: 160 16:01:34 -274.088092 23.6194 BFGS: 161 16:01:34 -275.097790 22.3278 BFGS: 162 16:01:34 -276.100505 21.2886 BFGS: 163 16:01:34 -277.184472 20.8391 BFGS: 164 16:01:34 -278.421329 20.7835 BFGS: 165 16:01:35 -279.846218 20.9694 BFGS: 166 16:01:35 -281.472854 21.2866 BFGS: 167 16:01:35 -283.301984 21.6854 BFGS: 168 16:01:35 -285.186465 22.1032 BFGS: 169 16:01:35 -286.860039 22.4148 BFGS: 170 16:01:35 -288.901431 22.7293 BFGS: 171 16:01:35 -289.921871 22.6285 BFGS: 172 16:01:35 -290.957843 22.5576 BFGS: 173 16:01:35 -292.002457 22.4698 BFGS: 174 16:01:35 -293.108876 22.3089 BFGS: 175 16:01:35 -294.273674 22.1278 BFGS: 176 16:01:36 -295.617508 21.7116 BFGS: 177 16:01:36 -296.842888 21.2497 BFGS: 178 16:01:36 -297.908890 20.5879 BFGS: 179 16:01:36 -298.919382 19.9448 BFGS: 180 16:01:36 -299.869831 19.4037 BFGS: 181 16:01:36 -300.818768 18.7879 BFGS: 182 16:01:36 -301.735734 18.4848 BFGS: 183 16:01:36 -302.645526 18.1224 BFGS: 184 16:01:36 -303.536335 18.0256 BFGS: 185 16:01:36 -304.414329 17.9596 BFGS: 186 16:01:36 -305.275479 18.0715 BFGS: 187 16:01:37 -306.125133 18.2563 BFGS: 188 16:01:37 -306.960545 18.5782 BFGS: 189 16:01:37 -307.784365 18.9719 BFGS: 190 16:01:37 -308.597294 19.4652 BFGS: 191 16:01:37 -309.396377 20.0111 BFGS: 192 16:01:37 -310.183086 20.6285 BFGS: 193 16:01:37 -310.952442 21.2758 BFGS: 194 16:01:37 -311.705403 21.9633 BFGS: 195 16:01:37 -312.442222 22.6505 BFGS: 196 16:01:38 -313.165245 23.3722 BFGS: 197 16:01:38 -313.873323 24.0810 BFGS: 198 16:01:38 -314.567697 24.8031 BFGS: 199 16:01:38 -315.262899 25.4904 BFGS: 200 16:01:38 -315.958373 26.1953 BFGS: 201 16:01:38 -316.669523 26.8931 BFGS: 202 16:01:38 -317.407909 27.6100 BFGS: 203 16:01:38 -318.185162 28.3339 BFGS: 204 16:01:38 -319.003101 29.1019 BFGS: 205 16:01:39 -319.866621 29.8876 BFGS: 206 16:01:39 -320.767933 31.3588 BFGS: 207 16:01:39 -321.688486 33.7423 BFGS: 208 16:01:39 -322.595230 36.1306 BFGS: 209 16:01:39 -323.501610 38.4719 BFGS: 210 16:01:39 -324.401911 40.8406 BFGS: 211 16:01:39 -325.304662 43.1930 BFGS: 212 16:01:39 -326.205615 45.5850 BFGS: 213 16:01:39 -327.112335 47.9964 BFGS: 214 16:01:39 -328.019325 50.4507 BFGS: 215 16:01:40 -328.930928 52.9429 BFGS: 216 16:01:40 -329.844024 55.4873 BFGS: 217 16:01:40 -330.761354 58.0891 BFGS: 218 16:01:40 -331.680231 60.7539 BFGS: 219 16:01:40 -332.603042 63.4756 BFGS: 220 16:01:40 -333.534629 66.3563 BFGS: 221 16:01:40 -334.461330 69.2296 BFGS: 222 16:01:40 -335.380190 72.0685 BFGS: 223 16:01:40 -336.279339 74.8680 BFGS: 224 16:01:40 -337.145962 77.7896 BFGS: 225 16:01:41 -337.980047 80.8743 BFGS: 226 16:01:41 -338.803401 83.9247 BFGS: 227 16:01:41 -339.636595 87.1262 BFGS: 228 16:01:41 -340.492382 90.3515 BFGS: 229 16:01:41 -341.376898 93.7379 BFGS: 230 16:01:42 -342.301960 97.0940 BFGS: 231 16:01:42 -343.270050 100.5556 BFGS: 232 16:01:42 -344.284637 103.7676 BFGS: 233 16:01:42 -345.332369 106.8692 BFGS: 234 16:01:42 -346.426745 109.5809 BFGS: 235 16:01:43 -347.580554 112.1011 BFGS: 236 16:01:43 -348.781295 114.2285 BFGS: 237 16:01:43 -350.014180 116.0653 BFGS: 238 16:01:43 -351.272795 117.5640 BFGS: 239 16:01:43 -352.540981 118.8005 BFGS: 240 16:01:44 -353.887466 119.3639 BFGS: 241 16:01:44 -355.493895 119.4137 BFGS: 242 16:01:44 -357.587897 118.8739 BFGS: 243 16:01:44 -359.899255 118.1450 BFGS: 244 16:01:44 -362.375570 117.5772 BFGS: 245 16:01:44 -364.861409 117.5341 BFGS: 246 16:01:45 -367.343477 117.0667 BFGS: 247 16:01:45 -369.835766 118.7272 BFGS: 248 16:01:45 -372.244483 120.8207 BFGS: 249 16:01:45 -374.590201 123.1328 BFGS: 250 16:01:45 -377.005046 124.8222 BFGS: 251 16:01:46 -379.609151 127.7648 BFGS: 252 16:01:46 -382.427980 130.5016 BFGS: 253 16:01:46 -385.509991 132.6802 BFGS: 254 16:01:46 -388.889424 133.8927 BFGS: 255 16:01:46 -392.516400 134.1511 BFGS: 256 16:01:47 -396.201286 134.1930 BFGS: 257 16:01:47 -399.856404 134.1014 BFGS: 258 16:01:47 -403.348057 134.0309 BFGS: 259 16:01:47 -406.926320 133.7592 BFGS: 260 16:01:47 -410.388345 133.5202 BFGS: 261 16:01:47 -413.836591 133.2691 BFGS: 262 16:01:47 -417.230350 132.9957 BFGS: 263 16:01:47 -420.608148 132.7016 BFGS: 264 16:01:47 -423.843273 132.7133 BFGS: 265 16:01:47 -426.871435 132.9399 BFGS: 266 16:01:47 -430.187570 132.7609 BFGS: 267 16:01:48 -433.583502 132.5269 BFGS: 268 16:01:48 -437.041429 132.1446 BFGS: 269 16:01:48 -440.541304 131.6225 BFGS: 270 16:01:48 -444.094393 130.8999 BFGS: 271 16:01:48 -447.708672 129.9403 BFGS: 272 16:01:48 -451.391360 128.6816 BFGS: 273 16:01:48 -455.142351 127.1491 BFGS: 274 16:01:48 -458.959781 125.1699 BFGS: 275 16:01:48 -462.797758 123.0962 BFGS: 276 16:01:49 -466.671014 120.7939 BFGS: 277 16:01:49 -470.575664 118.2518 BFGS: 278 16:01:49 -474.518667 115.4385 BFGS: 279 16:01:49 -478.486916 112.3776 BFGS: 280 16:01:49 -482.468846 109.1150 BFGS: 281 16:01:49 -486.473098 105.6391 BFGS: 282 16:01:49 -490.488859 101.9794 BFGS: 283 16:01:49 -494.510332 98.1693 BFGS: 284 16:01:49 -498.539637 94.1980 BFGS: 285 16:01:49 -502.562575 90.1089 BFGS: 286 16:01:50 -506.561698 85.9751 BFGS: 287 16:01:50 -510.540084 81.7581 BFGS: 288 16:01:50 -514.481552 77.5906 BFGS: 289 16:01:50 -518.403306 73.4946 BFGS: 290 16:01:50 -522.323940 69.5505 BFGS: 291 16:01:50 -526.249216 65.8401 BFGS: 292 16:01:50 -530.188443 62.3967 BFGS: 293 16:01:50 -534.145566 59.2384 BFGS: 294 16:01:51 -538.104203 56.4540 BFGS: 295 16:01:51 -542.083471 53.9858 BFGS: 296 16:01:51 -546.062335 51.9406 BFGS: 297 16:01:51 -550.071709 50.2023 BFGS: 298 16:01:52 -554.055555 49.3701 BFGS: 299 16:01:52 -558.094385 52.4705 BFGS: 300 16:01:52 -562.060326 55.6535 BFGS: 301 16:01:52 -566.154624 59.5645 BFGS: 302 16:01:53 -570.084377 63.3176 BFGS: 303 16:01:53 -574.195155 68.1371 BFGS: 304 16:01:53 -578.151195 72.7693 BFGS: 305 16:01:54 -582.245742 77.9237 BFGS: 306 16:01:54 -586.233942 82.2677 BFGS: 307 16:01:54 -590.311985 86.6368 BFGS: 308 16:01:54 -594.309232 91.0528 BFGS: 309 16:01:55 -598.390498 94.8334 BFGS: 310 16:01:55 -602.404250 99.6456 BFGS: 311 16:01:55 -606.494816 102.4479 BFGS: 312 16:01:55 -610.534665 108.2923 BFGS: 313 16:01:56 -614.597563 109.9327 BFGS: 314 16:01:56 -618.700706 116.1918 BFGS: 315 16:01:56 -622.724088 118.0651 BFGS: 316 16:01:56 -626.895530 123.3575 BFGS: 317 16:01:56 -630.937534 125.7740 BFGS: 318 16:01:56 -635.176092 129.6866 BFGS: 319 16:01:56 -639.306059 132.3028 BFGS: 320 16:01:56 -643.619813 134.9512 BFGS: 321 16:01:56 -647.903544 137.4429 BFGS: 322 16:01:57 -652.365276 138.8682 BFGS: 323 16:01:57 -656.877160 141.0034 BFGS: 324 16:01:57 -661.568650 141.4142 BFGS: 325 16:01:57 -666.369417 142.9490 BFGS: 326 16:01:57 -671.318759 142.5671 BFGS: 327 16:01:58 -676.374909 142.9653 BFGS: 328 16:01:58 -681.223636 141.8097 BFGS: 329 16:01:58 -685.810069 141.2897 BFGS: 330 16:01:59 -690.495778 139.3141 BFGS: 331 16:01:59 -695.514201 137.9853 BFGS: 332 16:01:59 -700.383594 133.9201 BFGS: 333 16:01:59 -705.149212 130.3151 BFGS: 334 16:02:00 -709.696706 120.8579 BFGS: 335 16:02:00 -714.073161 115.3578 BFGS: 336 16:02:00 -717.513368 97.9344 BFGS: 337 16:02:00 -721.602028 95.6927 BFGS: 338 16:02:01 -723.769671 78.3969 BFGS: 339 16:02:01 -727.293781 62.4041 BFGS: 340 16:02:02 -729.990006 54.0293 BFGS: 341 16:02:02 -734.763101 49.0474 BFGS: 342 16:02:02 -738.127868 43.4041 BFGS: 343 16:02:02 -741.564991 36.2962 BFGS: 344 16:02:03 -744.493297 29.5023 BFGS: 345 16:02:03 -747.114889 27.2352 BFGS: 346 16:02:03 -749.408433 29.1253 BFGS: 347 16:02:04 -751.356729 30.4396 BFGS: 348 16:02:04 -753.186647 31.9119 BFGS: 349 16:02:04 -754.820989 34.0271 BFGS: 350 16:02:04 -756.476251 36.0272 BFGS: 351 16:02:04 -758.113128 38.1054 BFGS: 352 16:02:04 -759.869969 40.1514 BFGS: 353 16:02:05 -761.734741 42.1111 BFGS: 354 16:02:05 -763.776778 43.9092 BFGS: 355 16:02:05 -765.923660 45.4071 BFGS: 356 16:02:05 -768.130371 46.6813 BFGS: 357 16:02:05 -770.178688 47.6976 BFGS: 358 16:02:05 -771.963463 48.8111 BFGS: 359 16:02:05 -773.397407 49.9827 BFGS: 360 16:02:06 -774.592763 51.2443 BFGS: 361 16:02:06 -775.568924 51.9676 BFGS: 362 16:02:06 -776.371828 52.0099 BFGS: 363 16:02:06 -777.147800 51.0555 BFGS: 364 16:02:06 -777.944309 49.6253 BFGS: 365 16:02:06 -778.812919 47.0620 BFGS: 366 16:02:07 -779.625836 44.2966 BFGS: 367 16:02:07 -780.465385 41.9747 BFGS: 368 16:02:07 -781.497982 37.3744 BFGS: 369 16:02:07 -782.401199 34.2843 BFGS: 370 16:02:07 -783.066004 31.1972 BFGS: 371 16:02:08 -783.482319 30.1517 BFGS: 372 16:02:08 -783.806062 29.4201 BFGS: 373 16:02:08 -784.329059 30.2355 BFGS: 374 16:02:08 -785.136007 31.9659 BFGS: 375 16:02:09 -785.967172 34.9463 BFGS: 376 16:02:09 -786.738165 38.0317 BFGS: 377 16:02:09 -787.407429 41.5058 BFGS: 378 16:02:10 -787.880960 43.4571 BFGS: 379 16:02:10 -788.210672 43.6313 BFGS: 380 16:02:11 -788.532674 42.8353 BFGS: 381 16:02:11 -788.757323 42.5353 BFGS: 382 16:02:11 -788.929256 43.0963 BFGS: 383 16:02:11 -789.031108 44.5220 BFGS: 384 16:02:11 -789.115975 45.9192 BFGS: 385 16:02:11 -789.199767 46.8459 BFGS: 386 16:02:12 -789.314914 46.5272 BFGS: 387 16:02:12 -789.466028 43.9715 BFGS: 388 16:02:12 -789.609655 39.4241 BFGS: 389 16:02:12 -789.720253 34.3835 BFGS: 390 16:02:13 -789.788475 31.8770 BFGS: 391 16:02:13 -789.853817 29.4199 BFGS: 392 16:02:13 -789.917572 28.3260 BFGS: 393 16:02:14 -790.089275 25.2972 BFGS: 394 16:02:14 -790.315714 25.5027 BFGS: 395 16:02:14 -790.714824 28.5661 BFGS: 396 16:02:15 -791.005037 30.1324 BFGS: 397 16:02:15 -791.237631 30.8949 BFGS: 398 16:02:16 -791.428572 30.4516 BFGS: 399 16:02:16 -791.936274 31.1304 BFGS: 400 16:02:16 -792.797670 29.5400 BFGS: 401 16:02:17 -794.064271 30.6032 BFGS: 402 16:02:17 -795.745102 34.4935 BFGS: 403 16:02:17 -797.408924 36.3182 BFGS: 404 16:02:18 -798.703022 35.8955 BFGS: 405 16:02:18 -799.672782 33.8287 BFGS: 406 16:02:19 -800.457551 31.2253 BFGS: 407 16:02:19 -801.118014 29.6899 BFGS: 408 16:02:19 -801.643217 29.7686 BFGS: 409 16:02:20 -802.029332 30.1576 BFGS: 410 16:02:20 -802.243173 30.0591 BFGS: 411 16:02:20 -802.316519 30.7683 BFGS: 412 16:02:20 -802.391978 31.0064 BFGS: 413 16:02:21 -802.438167 31.1701 BFGS: 414 16:02:21 -802.545723 32.5097 BFGS: 415 16:02:21 -802.704455 32.0362 BFGS: 416 16:02:22 -802.972336 32.8298 BFGS: 417 16:02:22 -803.150333 31.3807 BFGS: 418 16:02:22 -803.213655 31.1475 BFGS: 419 16:02:22 -803.223330 30.6377 BFGS: 420 16:02:23 -803.227124 30.5882 BFGS: 421 16:02:23 -803.228878 30.4111 BFGS: 422 16:02:23 -803.229375 30.4252 BFGS: 423 16:02:24 -803.230179 30.3734 BFGS: 424 16:02:24 -803.230474 30.3925 BFGS: 425 16:02:24 -803.231820 30.4181 BFGS: 426 16:02:25 -803.234305 30.4607 BFGS: 427 16:02:25 -803.241891 30.4698 BFGS: 428 16:02:26 -803.260571 30.5541 BFGS: 429 16:02:26 -803.312745 30.4565 BFGS: 430 16:02:26 -803.450856 30.5005 BFGS: 431 16:02:27 -803.825458 29.9586 BFGS: 432 16:02:27 -804.681426 29.5559 BFGS: 433 16:02:27 -806.204991 28.9131 BFGS: 434 16:02:28 -808.341996 28.6261 BFGS: 435 16:02:28 -810.757254 29.9129 BFGS: 436 16:02:28 -812.820640 29.7454 BFGS: 437 16:02:29 -814.704954 24.0246 BFGS: 438 16:02:29 -816.099144 17.1782 BFGS: 439 16:02:29 -818.078463 7.9583 BFGS: 440 16:02:29 -818.706725 5.4477 BFGS: 441 16:02:30 -818.850695 5.0596 BFGS: 442 16:02:30 -818.889684 4.8796 BFGS: 443 16:02:30 -818.906954 4.8406 BFGS: 444 16:02:31 -818.915838 5.1663 BFGS: 445 16:02:31 -818.922081 5.3124 BFGS: 446 16:02:31 -818.927463 5.4652 BFGS: 447 16:02:31 -818.930030 5.4780 BFGS: 448 16:02:32 -818.932362 5.4612 BFGS: 449 16:02:32 -818.932594 5.4681 BFGS: 450 16:02:32 -818.932741 5.4727 BFGS: 451 16:02:33 -818.932775 5.4767 BFGS: 452 16:02:33 -818.932923 5.4777 BFGS: 453 16:02:33 -818.933180 5.4841 BFGS: 454 16:02:34 -818.934130 5.4753 BFGS: 455 16:02:34 -818.936262 5.4682 BFGS: 456 16:02:34 -818.942594 5.4095 BFGS: 457 16:02:35 -818.957736 5.2977 BFGS: 458 16:02:35 -818.997570 5.0044 BFGS: 459 16:02:35 -819.090229 4.6075 BFGS: 460 16:02:36 -819.282955 4.7934 BFGS: 461 16:02:36 -819.522302 4.6685 BFGS: 462 16:02:36 -819.754998 5.2743 BFGS: 463 16:02:37 -819.885168 4.7741 BFGS: 464 16:02:37 -819.912543 4.6682 BFGS: 465 16:02:38 -819.922725 4.4600 BFGS: 466 16:02:38 -819.928144 4.4101 BFGS: 467 16:02:38 -819.931759 4.4282 BFGS: 468 16:02:39 -819.933858 4.4978 BFGS: 469 16:02:39 -819.935251 4.7013 BFGS: 470 16:02:39 -819.935827 4.8399 BFGS: 471 16:02:40 -819.936232 4.9961 BFGS: 472 16:02:40 -819.936324 4.9953 BFGS: 473 16:02:40 -819.936718 4.9757 BFGS: 474 16:02:40 -819.937288 4.9460 BFGS: 475 16:02:41 -819.938930 4.8908 BFGS: 476 16:02:41 -819.942740 4.8040 BFGS: 477 16:02:41 -819.953479 4.6494 BFGS: 478 16:02:41 -819.981058 4.5008 BFGS: 479 16:02:42 -820.053479 4.2845 BFGS: 480 16:02:42 -820.158831 5.0035 BFGS: 481 16:02:43 -820.275890 5.4864 BFGS: 482 16:02:43 -820.413919 5.8801 BFGS: 483 16:02:43 -820.574304 6.1869 BFGS: 484 16:02:43 -820.774591 6.8061 BFGS: 485 16:02:44 -821.023449 7.5810 BFGS: 486 16:02:44 -821.364023 8.7202 BFGS: 487 16:02:44 -821.738166 9.0348 BFGS: 488 16:02:45 -822.125384 9.8723 BFGS: 489 16:02:45 -822.455713 8.4765 BFGS: 490 16:02:45 -822.768252 7.8265 BFGS: 491 16:02:46 -823.058726 7.0768 BFGS: 492 16:02:46 -823.302102 6.2816 BFGS: 493 16:02:46 -823.483952 4.2383 BFGS: 494 16:02:46 -823.580864 2.5829 BFGS: 495 16:02:47 -823.598058 0.9821 BFGS: 496 16:02:47 -823.603121 0.5523 BFGS: 497 16:02:47 -823.603400 0.5527 BFGS: 498 16:02:48 -823.603484 0.5458 BFGS: 499 16:02:48 -823.603513 0.5466 BFGS: 500 16:02:48 -823.603541 0.5488 BFGS: 501 16:02:49 -823.603548 0.5466 BFGS: 502 16:02:49 -823.603554 0.5444 BFGS: 503 16:02:49 -823.603567 0.5383 BFGS: 504 16:02:50 -823.603580 0.5331 BFGS: 505 16:02:50 -823.603619 0.5205 BFGS: 506 16:02:50 -823.603696 0.5025 BFGS: 507 16:02:50 -823.603890 0.5557 BFGS: 508 16:02:51 -823.604340 0.6726 BFGS: 509 16:02:51 -823.605382 0.8300 BFGS: 510 16:02:51 -823.607453 0.9594 BFGS: 511 16:02:51 -823.610461 0.8823 BFGS: 512 16:02:52 -823.612853 0.5059 BFGS: 513 16:02:52 -823.613653 0.1435 BFGS: 514 16:02:52 -823.613745 0.0180 BFGS: 515 16:02:53 -823.613749 0.0065 BFGS: 516 16:02:53 -823.613749 0.0023 BFGS: 517 16:02:53 -823.613749 0.0003 BFGS: 518 16:02:54 -823.613749 0.0001 BFGS: 519 16:02:54 -823.613749 0.0000 BFGS: 520 16:02:54 -823.613749 0.0000 BFGS: 521 16:02:54 -823.613749 0.0000 BFGS: 522 16:02:55 -823.613749 0.0000 BFGS: 523 16:02:55 -823.613749 0.0000 BFGS: 524 16:02:55 -823.613749 0.0000 BFGS: 525 16:02:55 -823.613749 0.0000 BFGS: 526 16:02:56 -823.613749 0.0000 BFGS: 527 16:02:56 -823.613749 0.0000 BFGS: 528 16:02:56 -823.613749 0.0000 Minimization converged after 528 steps. Maximum force component: 1.1151579105018322e-08 eV/Angstrom Maximum stress component: 6.893040508542954e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.26309786 0.25 0.04085387] [0.73690214 0.75 0.95914613] [0.91351286 0.25 0.98566251] [0.08648714 0.75 0.01433749] [0.54341407 0.25 0.299628 ] [0.45658593 0.75 0.700372 ] [0.87426187 0.25 0.36283455] [0.12573813 0.75 0.63716545] [0.10508173 0.25 0.659054 ] [0.89491827 0.75 0.340946 ] [0.72900933 0.25 0.95403455] [0.27099067 0.75 0.04596545] [0.25470414 0.25 0.36055253] [0.74529586 0.75 0.63944747] [0.59120613 0.25 0.88075808] [0.40879387 0.75 0.11924192] [0.26169151 0.25 0.71247038] [0.73830849 0.75 0.28752962] [0.92441709 0.25 0.64497742] [0.07558291 0.75 0.35502258]] cellpar = Cell([[5.0151357540052, -2.499573490644824e-17, 1.2961308005960592], [-5.846268993883254e-17, 2.0498014056583336, -3.9601666798885037e-17], [1.8895113829218746, -3.22484887003122e-17, 3.7224502280926597]]) forces = [[ 1.62812656e-09 -7.14035556e-26 9.38592364e-09] [-1.62812656e-09 7.14035556e-26 -9.38592364e-09] [-5.75137708e-09 4.64849652e-26 -4.01065425e-09] [ 5.75137708e-09 -4.64849652e-26 4.01065425e-09] [ 2.65601797e-10 -3.83615506e-26 5.31886993e-09] [-2.65601797e-10 3.83615506e-26 -5.31886993e-09] [ 1.30533932e-09 1.84949366e-27 -8.46219378e-10] [-1.30533932e-09 -1.84949366e-27 8.46219378e-10] [ 1.11515791e-08 4.17912039e-26 -1.09110166e-08] [-1.11515791e-08 -4.17912039e-26 1.09110166e-08] [-1.67662472e-09 1.00469261e-26 -6.80113838e-10] [ 1.67662472e-09 -1.00469261e-26 6.80113838e-10] [-7.20433655e-09 -2.56067000e-26 6.84441461e-09] [ 7.20433655e-09 2.56067000e-26 -6.84441461e-09] [ 7.45166752e-09 -1.88759322e-26 -6.61284093e-10] [-7.45166752e-09 1.88759322e-26 6.61284093e-10] [-2.60932148e-10 1.73298716e-26 -2.33806627e-09] [ 2.60932148e-10 -1.73298716e-26 2.33806627e-09] [ 7.88454444e-10 5.20458868e-27 -1.09014107e-09] [-7.88454444e-10 -5.20458868e-27 1.09014107e-09]] stress = [ 6.89304051e-10 4.45881178e-10 5.07613123e-10 5.70891671e-27 -7.85401338e-12 1.74341408e-26] energy per atom = -41.1806874731905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0