element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B8C2_mP52_14_3e_8e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0587', '1.6797828', '2.3115025', '126.0904', '0.81919346', '0.67028014', '0.53385602', '0.28216262', '0.71363667', '0.68698847', '0.46015493', '0.87815061', '0.63026304', '0.84620133', '0.56678645', '0.56253965', '0.84468081', '0.67759535', '0.46232862', '0.61347903', '0.70208643', '0.50195713', '0.30007725', '0.60603483', '0.69889598', '0.40182112', '0.76441106', '0.77307127', '0.61160778', '0.90588487', '0.72374111', '0.28179315', '0.94368012', '0.59032079', '0.55549756', '0.88895835', '0.58420262', '0.0086020774', '0.75311648', '0.63145098', '0.38656381', '0.74290332', '0.62187124'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.75148142 0.67028014 0.28533744] [0.90818568 0.71363667 0.59517415] [0.19962885 0.87815061 0.82989189] [0.72112203 0.56678645 0.28366168] [0.92002357 0.67759535 0.38235219] [0.60956477 0.70208643 0.1115219 ] [0.90228529 0.60603483 0.60118127] [0.85567858 0.76441106 0.62874985] [0.16412556 0.90588487 0.88786667] [0.10115157 0.94368012 0.69147236] [0.38709232 0.88895835 0.97129494] [0.74570012 0.75311648 0.3771511 ] [0.14282133 0.74290332 0.76469257]] spacegroup = 14 cell = [[11.5272, 0, 0], [0, 10.1773, 0], [-10.375588949339, 0, 5.9482415926357]] ========================================= Step Time Energy fmax BFGS: 0 16:02:14 -273.800239 8.7011 BFGS: 1 16:02:15 -271.405409 31.1034 BFGS: 2 16:02:16 -275.544729 16.6005 BFGS: 3 16:02:16 -273.320610 20.6730 BFGS: 4 16:02:16 -274.853201 12.8559 BFGS: 5 16:02:17 -274.599735 15.0501 BFGS: 6 16:02:18 -273.492735 21.9510 BFGS: 7 16:02:18 -274.404067 37.6907 BFGS: 8 16:02:18 -270.247907 25.7928 BFGS: 9 16:02:18 -276.612897 12.2332 BFGS: 10 16:02:19 -273.956242 38.3055 BFGS: 11 16:02:20 -278.376364 23.8018 BFGS: 12 16:02:20 -277.940216 22.7268 BFGS: 13 16:02:20 -279.002878 18.7461 BFGS: 14 16:02:21 -280.200546 14.2513 BFGS: 15 16:02:22 -283.344867 9.0115 BFGS: 16 16:02:22 -285.393929 12.8777 BFGS: 17 16:02:23 -288.264207 14.6574 BFGS: 18 16:02:23 -291.086071 18.0784 BFGS: 19 16:02:23 -294.682926 25.6788 BFGS: 20 16:02:24 -298.581065 32.5846 BFGS: 21 16:02:24 -305.937953 11.9805 BFGS: 22 16:02:24 -312.132476 10.5982 BFGS: 23 16:02:25 -318.269482 8.8417 BFGS: 24 16:02:25 -324.302492 9.6519 BFGS: 25 16:02:26 -329.697819 10.6778 BFGS: 26 16:02:27 -333.313571 14.2530 BFGS: 27 16:02:28 -335.772110 20.7167 BFGS: 28 16:02:28 -338.124228 18.6339 BFGS: 29 16:02:30 -340.569554 17.1957 BFGS: 30 16:02:30 -343.860431 16.4258 BFGS: 31 16:02:31 -348.151696 13.1947 BFGS: 32 16:02:32 -353.045730 13.5218 BFGS: 33 16:02:33 -358.080979 12.6516 BFGS: 34 16:02:33 -362.386811 15.8376 BFGS: 35 16:02:34 -367.371341 21.0169 BFGS: 36 16:02:35 -372.905753 27.7295 BFGS: 37 16:02:36 -376.888297 41.1014 BFGS: 38 16:02:37 -384.762110 17.4553 BFGS: 39 16:02:38 -389.207655 18.7164 BFGS: 40 16:02:39 -393.380889 18.7458 BFGS: 41 16:02:39 -397.292625 20.3922 BFGS: 42 16:02:40 -401.023781 18.0287 BFGS: 43 16:02:41 -403.949408 16.7327 BFGS: 44 16:02:42 -406.844574 15.9671 BFGS: 45 16:02:42 -409.520927 18.0066 BFGS: 46 16:02:43 -411.856586 23.0244 BFGS: 47 16:02:44 -414.284606 17.2716 BFGS: 48 16:02:44 -417.334334 19.3641 BFGS: 49 16:02:46 -420.211446 21.7531 BFGS: 50 16:02:47 -423.825593 23.9775 BFGS: 51 16:02:47 -428.943553 27.5675 BFGS: 52 16:02:48 -433.689844 31.1183 BFGS: 53 16:02:49 -438.158242 33.5058 BFGS: 54 16:02:50 -442.825261 36.9439 BFGS: 55 16:02:51 -447.302488 39.5772 BFGS: 56 16:02:51 -451.824517 42.1711 BFGS: 57 16:02:52 -456.306652 45.2326 BFGS: 58 16:02:54 -460.977112 46.9814 BFGS: 59 16:02:55 -465.792159 48.8406 BFGS: 60 16:02:55 -471.226251 48.9114 BFGS: 61 16:02:56 -477.576372 42.9603 BFGS: 62 16:02:57 -484.161084 38.0785 BFGS: 63 16:02:58 -489.300807 32.4102 BFGS: 64 16:02:59 -494.279074 29.6805 BFGS: 65 16:02:59 -499.724626 25.0120 BFGS: 66 16:03:00 -505.611679 25.3246 BFGS: 67 16:03:01 -511.832289 25.5391 BFGS: 68 16:03:02 -518.070361 25.6554 BFGS: 69 16:03:03 -524.211723 28.6093 BFGS: 70 16:03:03 -529.970744 33.1488 BFGS: 71 16:03:04 -533.684413 34.9023 BFGS: 72 16:03:04 -533.674701 44.9021 BFGS: 73 16:03:05 -537.712400 43.6932 BFGS: 74 16:03:06 -543.482062 29.4389 BFGS: 75 16:03:07 -548.439680 27.3466 BFGS: 76 16:03:08 -551.705338 23.7874 BFGS: 77 16:03:08 -554.786692 22.6057 BFGS: 78 16:03:09 -557.463678 20.0485 BFGS: 79 16:03:10 -559.991773 16.4915 BFGS: 80 16:03:11 -562.356047 24.4420 BFGS: 81 16:03:12 -565.154234 19.9442 BFGS: 82 16:03:13 -568.296428 21.0608 BFGS: 83 16:03:14 -571.508040 21.3983 BFGS: 84 16:03:15 -574.718320 20.3525 BFGS: 85 16:03:16 -578.041676 19.9491 BFGS: 86 16:03:16 -581.480494 20.8274 BFGS: 87 16:03:17 -585.204569 22.8092 BFGS: 88 16:03:19 -589.020925 23.8228 BFGS: 89 16:03:20 -592.868221 21.3596 BFGS: 90 16:03:21 -596.018879 17.0620 BFGS: 91 16:03:22 -598.702036 11.9359 BFGS: 92 16:03:22 -600.131536 12.6023 BFGS: 93 16:03:23 -601.319206 17.0608 BFGS: 94 16:03:24 -603.415521 13.8564 BFGS: 95 16:03:25 -605.643645 14.2695 BFGS: 96 16:03:26 -607.743255 15.0038 BFGS: 97 16:03:26 -609.964987 15.8842 BFGS: 98 16:03:27 -612.204567 16.8993 BFGS: 99 16:03:28 -614.239987 17.7164 BFGS: 100 16:03:28 -615.794912 16.8997 BFGS: 101 16:03:29 -616.365914 15.1761 BFGS: 102 16:03:29 -617.940731 17.3754 BFGS: 103 16:03:30 -619.535643 14.2112 BFGS: 104 16:03:31 -621.496932 14.9185 BFGS: 105 16:03:31 -623.359544 15.8508 BFGS: 106 16:03:32 -624.973469 16.3272 BFGS: 107 16:03:33 -626.383320 16.2637 BFGS: 108 16:03:33 -627.752720 16.7306 BFGS: 109 16:03:33 -629.084390 16.8252 BFGS: 110 16:03:34 -630.428118 17.0742 BFGS: 111 16:03:34 -631.973792 17.0209 BFGS: 112 16:03:34 -634.148551 17.0671 BFGS: 113 16:03:35 -638.043283 17.2534 BFGS: 114 16:03:35 -645.890132 20.7116 BFGS: 115 16:03:36 -644.485397 94.3673 BFGS: 116 16:03:36 -651.213577 32.8458 BFGS: 117 16:03:36 -653.178941 26.9111 BFGS: 118 16:03:37 -654.638806 22.8186 BFGS: 119 16:03:38 -656.039792 18.7694 BFGS: 120 16:03:38 -657.173366 17.2407 BFGS: 121 16:03:39 -658.284991 16.4304 BFGS: 122 16:03:39 -659.282910 15.5365 BFGS: 123 16:03:40 -660.260345 15.5284 BFGS: 124 16:03:40 -661.166671 15.0220 BFGS: 125 16:03:41 -662.037227 15.4187 BFGS: 126 16:03:42 -662.850556 15.3822 BFGS: 127 16:03:42 -663.625260 15.9914 BFGS: 128 16:03:43 -664.373151 16.1228 BFGS: 129 16:03:43 -665.095876 16.7445 BFGS: 130 16:03:44 -665.807211 16.8029 BFGS: 131 16:03:44 -666.500655 17.1987 BFGS: 132 16:03:45 -667.188829 17.0037 BFGS: 133 16:03:45 -667.863411 16.9560 BFGS: 134 16:03:46 -668.535663 16.3183 BFGS: 135 16:03:47 -669.197353 15.6744 BFGS: 136 16:03:48 -669.859127 14.4318 BFGS: 137 16:03:49 -670.510855 13.1387 BFGS: 138 16:03:50 -671.163978 11.2451 BFGS: 139 16:03:50 -671.802680 9.5167 BFGS: 140 16:03:51 -672.444586 7.6345 BFGS: 141 16:03:51 -673.046866 8.0314 BFGS: 142 16:03:52 -673.640343 7.4201 BFGS: 143 16:03:53 -674.071360 8.5561 BFGS: 144 16:03:53 -674.361376 6.0166 BFGS: 145 16:03:54 -674.611241 5.5482 BFGS: 146 16:03:55 -674.869006 3.8320 BFGS: 147 16:03:55 -675.017159 4.2020 BFGS: 148 16:03:56 -675.163056 2.9810 BFGS: 149 16:03:56 -675.273432 2.9835 BFGS: 150 16:03:57 -675.364382 3.7798 BFGS: 151 16:03:57 -675.455091 4.4200 BFGS: 152 16:03:58 -675.551088 4.9641 BFGS: 153 16:03:58 -675.655578 5.5593 BFGS: 154 16:03:59 -675.767836 6.1837 BFGS: 155 16:04:00 -675.885486 6.9189 BFGS: 156 16:04:02 -675.998353 7.8452 BFGS: 157 16:04:03 -676.114139 8.3851 BFGS: 158 16:04:03 -676.531938 8.7358 BFGS: 159 16:04:04 -676.786092 9.5584 BFGS: 160 16:04:05 -677.026091 10.4258 BFGS: 161 16:04:06 -677.255805 11.1637 BFGS: 162 16:04:07 -677.481711 11.8263 BFGS: 163 16:04:09 -677.759448 12.1669 BFGS: 164 16:04:11 -678.125757 12.6343 BFGS: 165 16:04:12 -678.694763 12.4762 BFGS: 166 16:04:12 -679.431618 13.3158 BFGS: 167 16:04:13 -680.155945 12.4607 BFGS: 168 16:04:13 -680.689364 12.7340 BFGS: 169 16:04:14 -681.283782 11.4581 BFGS: 170 16:04:15 -681.718777 11.2925 BFGS: 171 16:04:16 -682.230558 10.6827 BFGS: 172 16:04:17 -682.650618 10.6101 BFGS: 173 16:04:17 -683.106740 10.5478 BFGS: 174 16:04:18 -683.516876 10.5851 BFGS: 175 16:04:18 -683.943070 10.5235 BFGS: 176 16:04:19 -684.343872 10.5224 BFGS: 177 16:04:20 -684.749286 10.5251 BFGS: 178 16:04:20 -685.143882 10.6694 BFGS: 179 16:04:21 -685.539830 10.8277 BFGS: 180 16:04:23 -685.930718 11.0014 BFGS: 181 16:04:23 -686.324417 11.1846 BFGS: 182 16:04:24 -686.712997 11.4088 BFGS: 183 16:04:25 -687.108867 11.6194 BFGS: 184 16:04:26 -687.500509 11.8902 BFGS: 185 16:04:27 -687.900488 12.1389 BFGS: 186 16:04:28 -688.295247 12.4638 BFGS: 187 16:04:28 -688.702987 12.7322 BFGS: 188 16:04:29 -689.103996 13.1036 BFGS: 189 16:04:30 -689.519701 13.3949 BFGS: 190 16:04:31 -689.928871 13.7928 BFGS: 191 16:04:32 -690.353847 14.1004 BFGS: 192 16:04:33 -690.772684 14.5074 BFGS: 193 16:04:33 -691.207766 14.8190 BFGS: 194 16:04:34 -691.637705 15.2135 BFGS: 195 16:04:35 -692.083851 15.5096 BFGS: 196 16:04:36 -692.524392 15.8811 BFGS: 197 16:04:37 -692.979295 16.1300 BFGS: 198 16:04:38 -693.431032 16.4331 BFGS: 199 16:04:38 -693.898628 16.5928 BFGS: 200 16:04:39 -694.358678 16.8199 BFGS: 201 16:04:40 -694.836329 16.8335 BFGS: 202 16:04:41 -695.299730 16.9724 BFGS: 203 16:04:42 -695.779724 16.8422 BFGS: 204 16:04:43 -696.251246 16.7935 BFGS: 205 16:04:45 -696.727584 16.5962 BFGS: 206 16:04:46 -697.206284 16.4045 BFGS: 207 16:04:47 -697.684896 16.8290 BFGS: 208 16:04:48 -698.167483 17.3471 BFGS: 209 16:04:49 -698.651381 17.9664 BFGS: 210 16:04:50 -699.135098 18.5724 BFGS: 211 16:04:51 -699.622649 19.2629 BFGS: 212 16:04:53 -700.109736 20.0129 BFGS: 213 16:04:54 -700.594277 20.9159 BFGS: 214 16:04:55 -701.084949 21.7615 BFGS: 215 16:04:56 -701.574752 22.6291 BFGS: 216 16:04:57 -702.083437 23.3925 BFGS: 217 16:04:58 -702.609807 24.0572 BFGS: 218 16:04:59 -703.210218 24.4955 BFGS: 219 16:04:59 -703.865298 24.8042 BFGS: 220 16:05:00 -704.667979 24.6741 BFGS: 221 16:05:01 -705.488858 24.3797 BFGS: 222 16:05:02 -706.500688 23.0791 BFGS: 223 16:05:03 -707.471361 21.5776 BFGS: 224 16:05:05 -708.696053 20.6007 BFGS: 225 16:05:06 -709.719594 20.2851 BFGS: 226 16:05:06 -711.054505 19.2225 BFGS: 227 16:05:07 -711.992924 18.4901 BFGS: 228 16:05:08 -713.291972 16.4091 BFGS: 229 16:05:09 -714.158527 15.3883 BFGS: 230 16:05:10 -715.140905 13.1752 BFGS: 231 16:05:11 -716.054504 12.3016 BFGS: 232 16:05:11 -716.867681 12.2778 BFGS: 233 16:05:12 -717.678218 12.2587 BFGS: 234 16:05:13 -718.380563 12.2477 BFGS: 235 16:05:14 -719.051762 13.4028 BFGS: 236 16:05:14 -719.668536 14.8904 BFGS: 237 16:05:16 -720.269407 16.4975 BFGS: 238 16:05:17 -720.859038 18.2648 BFGS: 239 16:05:18 -721.444120 20.2041 BFGS: 240 16:05:19 -722.015313 22.0727 BFGS: 241 16:05:19 -722.567762 23.8095 BFGS: 242 16:05:21 -723.095391 25.2954 BFGS: 243 16:05:21 -723.599748 26.4871 BFGS: 244 16:05:22 -724.086179 27.3762 BFGS: 245 16:05:23 -724.563259 28.0289 BFGS: 246 16:05:24 -725.040447 28.5120 BFGS: 247 16:05:24 -725.516115 28.8876 BFGS: 248 16:05:25 -725.994536 29.1856 BFGS: 249 16:05:25 -726.468022 29.4315 BFGS: 250 16:05:26 -726.948612 29.6397 BFGS: 251 16:05:27 -727.427285 29.8097 BFGS: 252 16:05:27 -727.917574 29.9486 BFGS: 253 16:05:28 -728.408464 30.0360 BFGS: 254 16:05:29 -728.890472 30.0476 BFGS: 255 16:05:30 -729.371568 29.9951 BFGS: 256 16:05:32 -729.846897 29.8964 BFGS: 257 16:05:33 -730.322604 29.7316 BFGS: 258 16:05:35 -730.797476 29.9360 BFGS: 259 16:05:35 -731.278852 31.3155 BFGS: 260 16:05:36 -731.770956 32.5464 BFGS: 261 16:05:37 -732.279166 33.5726 BFGS: 262 16:05:37 -732.806705 34.4144 BFGS: 263 16:05:38 -733.350187 35.0856 BFGS: 264 16:05:39 -733.914156 35.5557 BFGS: 265 16:05:40 -734.490068 35.9198 BFGS: 266 16:05:41 -735.079457 36.0872 BFGS: 267 16:05:42 -735.674883 36.2013 BFGS: 268 16:05:42 -736.275921 36.1491 BFGS: 269 16:05:43 -736.878160 36.0747 BFGS: 270 16:05:43 -737.477209 35.8754 BFGS: 271 16:05:44 -738.073829 35.6710 BFGS: 272 16:05:45 -738.662129 35.3808 BFGS: 273 16:05:46 -739.246559 35.0917 BFGS: 274 16:05:47 -739.820486 34.7491 BFGS: 275 16:05:48 -740.390641 34.4122 BFGS: 276 16:05:49 -740.949577 34.0397 BFGS: 277 16:05:50 -741.505345 33.6705 BFGS: 278 16:05:51 -742.050099 33.2852 BFGS: 279 16:05:52 -742.593266 32.8990 BFGS: 280 16:05:53 -743.125413 32.5085 BFGS: 281 16:05:54 -743.658275 32.1134 BFGS: 282 16:05:54 -744.179642 31.7180 BFGS: 283 16:05:55 -744.703023 31.3246 BFGS: 284 16:05:56 -745.215802 30.9326 BFGS: 285 16:05:57 -745.734023 30.5338 BFGS: 286 16:05:57 -746.238851 30.1428 BFGS: 287 16:05:58 -746.754178 29.7424 BFGS: 288 16:05:58 -747.252267 29.3507 BFGS: 289 16:05:59 -747.765550 28.9513 BFGS: 290 16:06:00 -748.260147 28.5592 BFGS: 291 16:06:00 -748.770763 28.1619 BFGS: 292 16:06:00 -749.264927 27.7666 BFGS: 293 16:06:01 -749.771129 27.3716 BFGS: 294 16:06:02 -750.266748 26.9749 BFGS: 295 16:06:02 -750.771600 26.5847 BFGS: 296 16:06:03 -751.268552 26.1853 BFGS: 297 16:06:03 -751.772987 25.7992 BFGS: 298 16:06:04 -752.271254 25.3982 BFGS: 299 16:06:04 -752.776129 25.0174 BFGS: 300 16:06:05 -753.274296 24.6162 BFGS: 301 16:06:05 -753.780117 24.2450 BFGS: 302 16:06:06 -754.280127 23.8439 BFGS: 303 16:06:06 -754.787155 23.4824 BFGS: 304 16:06:07 -755.288619 23.0818 BFGS: 305 16:06:08 -755.796894 22.7332 BFGS: 306 16:06:08 -756.298941 22.3362 BFGS: 307 16:06:09 -756.808685 22.0052 BFGS: 308 16:06:09 -757.313094 21.6164 BFGS: 309 16:06:10 -757.823951 21.2990 BFGS: 310 16:06:11 -758.331089 20.9262 BFGS: 311 16:06:11 -758.843277 20.6228 BFGS: 312 16:06:11 -759.353801 20.2734 BFGS: 313 16:06:12 -759.868114 19.9869 BFGS: 314 16:06:12 -760.382009 19.6671 BFGS: 315 16:06:13 -760.900346 19.4050 BFGS: 316 16:06:13 -761.420840 19.2323 BFGS: 317 16:06:14 -761.945409 19.1864 BFGS: 318 16:06:15 -762.476727 19.1233 BFGS: 319 16:06:16 -763.011435 19.0460 BFGS: 320 16:06:16 -763.564790 18.9500 BFGS: 321 16:06:16 -764.122512 18.8411 BFGS: 322 16:06:17 -764.727348 18.7118 BFGS: 323 16:06:18 -765.325669 18.5687 BFGS: 324 16:06:18 -766.004310 18.4202 BFGS: 325 16:06:19 -766.671148 18.2726 BFGS: 326 16:06:20 -767.374242 18.1020 BFGS: 327 16:06:20 -768.075956 17.9313 BFGS: 328 16:06:21 -768.785881 17.7558 BFGS: 329 16:06:21 -769.488928 17.5745 BFGS: 330 16:06:22 -770.195053 17.3981 BFGS: 331 16:06:23 -770.899020 17.2146 BFGS: 332 16:06:24 -771.617585 17.0258 BFGS: 333 16:06:25 -772.350221 16.8375 BFGS: 334 16:06:26 -773.134462 16.6756 BFGS: 335 16:06:28 -773.933586 16.5887 BFGS: 336 16:06:29 -774.792058 16.5754 BFGS: 337 16:06:30 -775.639406 16.5675 BFGS: 338 16:06:31 -776.430682 16.6113 BFGS: 339 16:06:32 -777.237066 16.6508 BFGS: 340 16:06:33 -778.007670 16.7306 BFGS: 341 16:06:34 -778.724424 16.8530 BFGS: 342 16:06:35 -779.505957 16.9327 BFGS: 343 16:06:36 -780.334754 17.0043 BFGS: 344 16:06:38 -781.201091 17.0678 BFGS: 345 16:06:39 -782.119001 17.1325 BFGS: 346 16:06:40 -783.092937 17.1844 BFGS: 347 16:06:40 -784.146984 17.2398 BFGS: 348 16:06:41 -785.306855 17.2630 BFGS: 349 16:06:41 -786.619624 17.3675 BFGS: 350 16:06:42 -788.131379 18.4266 BFGS: 351 16:06:43 -789.923849 19.6241 BFGS: 352 16:06:44 -792.060742 21.0012 BFGS: 353 16:06:45 -794.635095 22.4372 BFGS: 354 16:06:46 -797.574906 24.0667 BFGS: 355 16:06:46 -800.589262 25.3162 BFGS: 356 16:06:47 -802.848042 26.5137 BFGS: 357 16:06:48 -804.316231 26.8356 BFGS: 358 16:06:49 -805.501422 26.8962 BFGS: 359 16:06:49 -806.547167 26.7741 BFGS: 360 16:06:50 -807.511134 26.6860 BFGS: 361 16:06:51 -808.427460 26.4765 BFGS: 362 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2456 17:05:37 -1962.776249 7.2119 BFGS: 2457 17:05:40 -1962.776267 7.2143 BFGS: 2458 17:05:42 -1962.776313 7.2176 BFGS: 2459 17:05:44 -1962.776429 7.2217 BFGS: 2460 17:05:47 -1962.776723 7.2260 BFGS: 2461 17:05:48 -1962.777467 7.2290 BFGS: 2462 17:05:50 -1962.779334 7.2255 BFGS: 2463 17:05:51 -1962.783828 7.2075 BFGS: 2464 17:05:53 -1962.795142 7.1543 BFGS: 2465 17:05:55 -1962.823605 7.4388 BFGS: 2466 17:05:57 -1962.885425 7.8907 BFGS: 2467 17:05:59 -1962.937807 8.1006 BFGS: 2468 17:06:01 -1962.997044 8.2386 BFGS: 2469 17:06:04 -1963.068727 8.3438 BFGS: 2470 17:06:07 -1963.153236 8.4218 BFGS: 2471 17:06:09 -1963.262949 8.4851 BFGS: 2472 17:06:12 -1963.383949 8.5209 BFGS: 2473 17:06:14 -1963.536098 8.5322 BFGS: 2474 17:06:16 -1963.718067 8.5169 BFGS: 2475 17:06:19 -1963.941911 8.4548 BFGS: 2476 17:06:21 -1964.333293 8.2979 BFGS: 2477 17:06:24 -1964.711614 8.0699 BFGS: 2478 17:06:26 -1964.913784 7.8682 BFGS: 2479 17:06:29 -1965.038763 7.6990 BFGS: 2480 17:06:31 -1965.119802 7.5608 BFGS: 2481 17:06:33 -1965.182059 7.4373 BFGS: 2482 17:06:35 -1965.237965 7.3147 BFGS: 2483 17:06:37 -1965.283931 7.1991 BFGS: 2484 17:06:38 -1965.325090 7.0858 BFGS: 2485 17:06:40 -1965.361261 6.9754 BFGS: 2486 17:06:44 -1965.393570 6.8653 BFGS: 2487 17:06:47 -1965.421740 6.7591 BFGS: 2488 17:06:50 -1965.445430 6.6546 BFGS: 2489 17:06:52 -1965.464535 6.5550 BFGS: 2490 17:06:54 -1965.479221 6.4481 BFGS: 2491 17:06:56 -1965.487422 6.3555 BFGS: 2492 17:06:58 -1965.489947 6.2660 BFGS: 2493 17:07:00 -1965.490525 6.2585 BFGS: 2494 17:07:03 -1965.492049 6.1428 BFGS: 2495 17:07:04 -1965.493091 6.1194 BFGS: 2496 17:07:07 -1965.494600 6.0577 BFGS: 2497 17:07:09 -1965.496505 6.0179 BFGS: 2498 17:07:11 -1965.500983 5.9632 BFGS: 2499 17:07:15 -1965.511478 5.8794 BFGS: 2500 17:07:17 -1965.541057 5.7075 BFGS: 2501 17:07:21 -1965.610789 5.3743 BFGS: 2502 17:07:23 -1965.711237 4.9722 BFGS: 2503 17:07:24 -1965.820807 4.5902 BFGS: 2504 17:07:26 -1965.919972 4.2775 BFGS: 2505 17:07:29 -1966.019253 3.9830 BFGS: 2506 17:07:32 -1966.123899 3.6858 BFGS: 2507 17:07:35 -1966.223308 3.3957 BFGS: 2508 17:07:37 -1966.312263 3.1369 BFGS: 2509 17:07:40 -1966.397317 2.8741 BFGS: 2510 17:07:42 -1966.469676 2.6412 BFGS: 2511 17:07:47 -1966.539897 2.4040 BFGS: 2512 17:07:48 -1966.595078 2.2070 BFGS: 2513 17:07:50 -1966.647229 2.0100 BFGS: 2514 17:07:51 -1966.691047 1.8356 BFGS: 2515 17:07:54 -1966.731697 1.6676 BFGS: 2516 17:07:55 -1966.765258 1.5204 BFGS: 2517 17:07:57 -1966.795054 1.3878 BFGS: 2518 17:08:00 -1966.822311 1.2632 BFGS: 2519 17:08:01 -1966.845164 1.1676 BFGS: 2520 17:08:03 -1966.868379 1.0612 BFGS: 2521 17:08:04 -1966.885686 0.9853 BFGS: 2522 17:08:06 -1966.909347 0.8818 BFGS: 2523 17:08:08 -1966.921755 0.8258 BFGS: 2524 17:08:09 -1966.945917 0.7330 BFGS: 2525 17:08:11 -1966.957426 0.6861 BFGS: 2526 17:08:13 -1966.973234 0.6310 BFGS: 2527 17:08:15 -1966.985130 0.5961 BFGS: 2528 17:08:17 -1966.997951 0.6131 BFGS: 2529 17:08:19 -1967.010579 0.6195 BFGS: 2530 17:08:20 -1967.023498 0.6439 BFGS: 2531 17:08:22 -1967.036035 0.6673 BFGS: 2532 17:08:23 -1967.049513 0.6862 BFGS: 2533 17:08:25 -1967.062053 0.7055 BFGS: 2534 17:08:26 -1967.075567 0.7264 BFGS: 2535 17:08:28 -1967.088678 0.7536 BFGS: 2536 17:08:30 -1967.110871 0.7855 BFGS: 2537 17:08:32 -1967.182302 0.9351 BFGS: 2538 17:08:34 -1967.215273 1.0610 BFGS: 2539 17:08:36 -1967.245053 1.1764 BFGS: 2540 17:08:38 -1967.273192 1.2818 BFGS: 2541 17:08:40 -1967.299365 1.3771 BFGS: 2542 17:08:41 -1967.324316 1.4634 BFGS: 2543 17:08:43 -1967.347741 1.5477 BFGS: 2544 17:08:45 -1967.370109 1.6177 BFGS: 2545 17:08:47 -1967.390942 1.6797 BFGS: 2546 17:08:48 -1967.411030 1.7322 BFGS: 2547 17:08:50 -1967.429622 1.7758 BFGS: 2548 17:08:52 -1967.447342 1.8082 BFGS: 2549 17:08:54 -1967.463905 1.8591 BFGS: 2550 17:08:56 -1967.480328 1.9049 BFGS: 2551 17:08:57 -1967.496001 1.9434 BFGS: 2552 17:08:59 -1967.511070 1.9760 BFGS: 2553 17:09:00 -1967.525806 2.0021 BFGS: 2554 17:09:01 -1967.540815 2.0283 BFGS: 2555 17:09:04 -1967.555076 2.0438 BFGS: 2556 17:09:06 -1967.569550 2.0536 BFGS: 2557 17:09:08 -1967.583470 2.0588 BFGS: 2558 17:09:11 -1967.597798 2.0632 BFGS: 2559 17:09:12 -1967.612021 2.0636 BFGS: 2560 17:09:14 -1967.626222 2.0758 BFGS: 2561 17:09:16 -1967.640390 2.0649 BFGS: 2562 17:09:18 -1967.654840 2.0658 BFGS: 2563 17:09:19 -1967.669248 2.0578 BFGS: 2564 17:09:22 -1967.683955 2.0539 BFGS: 2565 17:09:24 -1967.698417 2.0533 BFGS: 2566 17:09:27 -1967.713550 2.0516 BFGS: 2567 17:09:29 -1967.728174 2.0514 BFGS: 2568 17:09:31 -1967.744356 2.0644 BFGS: 2569 17:09:33 -1967.759173 2.0558 BFGS: 2570 17:09:34 -1967.775631 2.0721 BFGS: 2571 17:09:36 -1967.791674 2.0742 BFGS: 2572 17:09:37 -1967.809010 2.0948 BFGS: 2573 17:09:39 -1967.826375 2.1108 BFGS: 2574 17:09:41 -1967.844239 2.1309 BFGS: 2575 17:09:42 -1967.866885 2.1908 BFGS: 2576 17:09:43 -1967.890962 2.2210 BFGS: 2577 17:09:45 -1967.922196 2.3280 BFGS: 2578 17:09:46 -1967.970243 2.4667 BFGS: 2579 17:09:48 -1968.033506 2.6317 BFGS: 2580 17:09:49 -1968.135266 2.7998 BFGS: 2581 17:09:52 -1968.293745 3.1684 BFGS: 2582 17:09:53 -1968.542549 4.2060 BFGS: 2583 17:09:55 -1968.800496 7.6317 BFGS: 2584 17:09:57 -1969.097576 9.7966 BFGS: 2585 17:09:58 -1969.319340 11.1188 BFGS: 2586 17:10:00 -1969.506207 11.4583 BFGS: 2587 17:10:01 -1969.711341 12.7840 BFGS: 2588 17:10:03 -1969.885564 12.6565 BFGS: 2589 17:10:05 -1970.113080 13.3858 BFGS: 2590 17:10:07 -1970.318205 13.5745 BFGS: 2591 17:10:08 -1970.616933 13.7783 BFGS: 2592 17:10:09 -1970.846957 13.9573 BFGS: 2593 17:10:10 -1971.260089 13.5254 BFGS: 2594 17:10:12 -1971.566248 13.6310 BFGS: 2595 17:10:13 -1972.063418 14.1546 BFGS: 2596 17:10:14 -1972.524555 13.9934 BFGS: 2597 17:10:15 -1973.067084 13.4316 BFGS: 2598 17:10:17 -1973.735755 12.6069 BFGS: 2599 17:10:18 -1974.225465 11.7619 BFGS: 2600 17:10:20 -1975.121426 9.9890 BFGS: 2601 17:10:21 -1975.644855 9.5620 BFGS: 2602 17:10:23 -1976.540701 9.2764 BFGS: 2603 17:10:25 -1977.172310 8.7763 BFGS: 2604 17:10:26 -1977.897743 8.4607 BFGS: 2605 17:10:28 -1978.602070 7.5592 BFGS: 2606 17:10:29 -1979.178460 7.1014 BFGS: 2607 17:10:31 -1979.808290 6.3999 BFGS: 2608 17:10:32 -1980.273638 6.0980 BFGS: 2609 17:10:33 -1980.772425 6.1749 BFGS: 2610 17:10:35 -1981.108413 6.3503 BFGS: 2611 17:10:36 -1981.374204 6.1353 BFGS: 2612 17:10:38 -1981.480356 7.0217 BFGS: 2613 17:10:41 -1981.489203 6.1578 BFGS: 2614 17:10:41 -1981.505774 6.1346 BFGS: 2615 17:10:43 -1981.515803 7.1198 BFGS: 2616 17:10:44 -1981.536141 7.1223 BFGS: 2617 17:10:46 -1981.568031 6.3105 BFGS: 2618 17:10:47 -1981.596267 6.2201 BFGS: 2619 17:10:48 -1981.641707 6.1927 BFGS: 2620 17:10:50 -1981.682757 6.1040 BFGS: 2621 17:10:51 -1981.715963 6.3025 BFGS: 2622 17:10:53 -1981.727981 6.3308 BFGS: 2623 17:10:54 -1981.737466 6.3400 BFGS: 2624 17:10:57 -1981.744364 6.2284 BFGS: 2625 17:10:59 -1981.749211 6.1048 BFGS: 2626 17:11:01 -1981.751841 6.1301 BFGS: 2627 17:11:04 -1981.753611 6.2194 BFGS: 2628 17:11:05 -1981.754429 6.2295 BFGS: 2629 17:11:07 -1981.755225 6.3379 BFGS: 2630 17:11:09 -1981.755750 6.3121 BFGS: 2631 17:11:10 -1981.756864 6.3664 BFGS: 2632 17:11:12 -1981.757414 6.3769 BFGS: 2633 17:11:13 -1981.758359 6.4206 BFGS: 2634 17:11:14 -1981.758583 6.4624 BFGS: 2635 17:11:16 -1981.758736 6.4878 BFGS: 2636 17:11:17 -1981.758826 6.5159 BFGS: 2637 17:11:19 -1981.758918 6.5459 BFGS: 2638 17:11:21 -1981.758974 6.5467 BFGS: 2639 17:11:23 -1981.759047 6.5491 BFGS: 2640 17:11:24 -1981.759069 6.5398 BFGS: 2641 17:11:26 -1981.759116 6.5164 BFGS: 2642 17:11:27 -1981.759122 6.5172 BFGS: 2643 17:11:30 -1981.759127 6.5182 BFGS: 2644 17:11:31 -1981.759129 6.5184 BFGS: 2645 17:11:33 -1981.759132 6.5170 BFGS: 2646 17:11:35 -1981.759132 6.5156 BFGS: 2647 17:11:37 -1981.759133 6.5128 BFGS: 2648 17:11:38 -1981.759133 6.5122 BFGS: 2649 17:11:41 -1981.759133 6.5112 BFGS: 2650 17:11:43 -1981.759133 6.5114 BFGS: 2651 17:11:44 -1981.759133 6.5119 BFGS: 2652 17:11:46 -1981.759133 6.5121 BFGS: 2653 17:11:49 -1981.759133 6.5121 BFGS: 2654 17:11:51 -1981.759133 6.5120 BFGS: 2655 17:11:51 -1981.759133 6.5119 BFGS: 2656 17:11:53 -1981.759133 6.5118 BFGS: 2657 17:11:55 -1981.759133 6.5117 BFGS: 2658 17:11:56 -1981.759133 6.5116 BFGS: 2659 17:11:58 -1981.759133 6.5114 BFGS: 2660 17:12:00 -1981.759134 6.5113 BFGS: 2661 17:12:02 -1981.759134 6.5112 BFGS: 2662 17:12:03 -1981.759134 6.5112 BFGS: 2663 17:12:05 -1981.759136 6.5113 BFGS: 2664 17:12:07 -1981.759139 6.5116 BFGS: 2665 17:12:09 -1981.759148 6.5123 BFGS: 2666 17:12:11 -1981.759170 6.5136 BFGS: 2667 17:12:13 -1981.759226 6.5159 BFGS: 2668 17:12:14 -1981.759371 6.5196 BFGS: 2669 17:12:16 -1981.759749 6.5256 BFGS: 2670 17:12:17 -1981.760730 6.5344 BFGS: 2671 17:12:19 -1981.763288 6.5445 BFGS: 2672 17:12:22 -1981.769789 6.5609 BFGS: 2673 17:12:23 -1981.787245 6.5643 BFGS: 2674 17:12:25 -1981.831508 6.5264 BFGS: 2675 17:12:26 -1981.942624 6.3417 BFGS: 2676 17:12:27 -1982.200751 6.0877 BFGS: 2677 17:12:29 -1982.695807 6.0654 BFGS: 2678 17:12:31 -1983.351143 4.5653 BFGS: 2679 17:12:32 -1983.751708 1.9012 BFGS: 2680 17:12:34 -1983.852784 0.6550 BFGS: 2681 17:12:35 -1983.863910 0.1792 BFGS: 2682 17:12:36 -1983.864410 0.0506 BFGS: 2683 17:12:37 -1983.864448 0.0235 BFGS: 2684 17:12:39 -1983.864456 0.0094 BFGS: 2685 17:12:41 -1983.864458 0.0034 BFGS: 2686 17:12:44 -1983.864458 0.0015 BFGS: 2687 17:12:46 -1983.864458 0.0002 BFGS: 2688 17:12:48 -1983.864458 0.0001 BFGS: 2689 17:12:50 -1983.864458 0.0000 BFGS: 2690 17:12:52 -1983.864458 0.0000 BFGS: 2691 17:12:54 -1983.864458 0.0000 BFGS: 2692 17:12:57 -1983.864458 0.0000 BFGS: 2693 17:12:59 -1983.864458 0.0000 BFGS: 2694 17:13:01 -1983.864458 0.0000 BFGS: 2695 17:13:03 -1983.864458 0.0000 BFGS: 2696 17:13:05 -1983.864458 0.0000 BFGS: 2697 17:13:07 -1983.864458 0.0000 BFGS: 2698 17:13:10 -1983.864458 0.0000 Minimization converged after 2698 steps. Maximum force component: 1.7771150682749023e-08 eV/Angstrom Maximum stress component: 2.1464336594896723e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.0408747 0.35573839 0.84280892] [0.9591253 0.85573839 0.65719108] [0.9591253 0.64426161 0.15719108] [0.0408747 0.14426161 0.34280892] [0.32874184 0.46641973 0.86050656] [0.67125816 0.96641973 0.63949344] [0.67125816 0.53358027 0.13949344] [0.32874184 0.03358027 0.36050656] [0.85736236 0.65941824 0.7355855 ] [0.14263764 0.15941824 0.7644145 ] [0.14263764 0.34058176 0.2644145 ] [0.85736236 0.84058176 0.2355855 ] [0.03630481 0.43435217 0.58259011] [0.96369519 0.93435217 0.91740989] [0.96369519 0.56564783 0.41740989] [0.03630481 0.06564783 0.08259011] [0.12136412 0.59702921 0.72554321] [0.87863588 0.09702921 0.77445679] [0.87863588 0.40297079 0.27445679] [0.12136412 0.90297079 0.22554321] [0.23734814 0.62080361 0.98431442] [0.76265186 0.12080361 0.51568558] [0.76265186 0.37919639 0.01568558] [0.23734814 0.87919639 0.48431442] [0.19802158 0.45467898 0.89221841] [0.80197842 0.95467898 0.60778159] [0.80197842 0.54532102 0.10778159] [0.19802158 0.04532102 0.39221841] [0.40870867 0.48799406 0.24808761] [0.59129133 0.98799406 0.25191239] [0.59129133 0.51200594 0.75191239] [0.40870867 0.01200594 0.74808761] [0.66270513 0.53659314 0.61306864] [0.33729487 0.03659314 0.88693136] [0.33729487 0.46340686 0.38693136] [0.66270513 0.96340686 0.11306864] [0.39550736 0.54940266 0.12804131] [0.60449264 0.04940266 0.37195869] [0.60449264 0.45059734 0.87195869] [0.39550736 0.95059734 0.62804131] [0.49751756 0.65636488 0.34505425] [0.50248244 0.15636488 0.15494575] [0.50248244 0.34363512 0.65494575] [0.49751756 0.84363512 0.84505425] [0.39319942 0.66633235 0.35764379] [0.60680058 0.16633235 0.14235621] [0.60680058 0.33366765 0.64235621] [0.39319942 0.83366765 0.85764379] [0.36051596 0.81466559 0.03186025] [0.63948404 0.31466559 0.46813975] [0.63948404 0.18533441 0.96813975] [0.36051596 0.68533441 0.53186025]] cellpar = Cell([[6.895732933132484, -7.844167674613037e-17, -4.33286780751511], [-6.922155369347625e-17, 3.433334281838411, -8.311378240266166e-17], [-3.6780549515012857, 1.5700503444831328e-17, 4.211919614060054]]) forces = [[-5.30260894e-09 5.64083110e-09 -3.87325752e-09] [ 5.30260894e-09 5.64083110e-09 3.87325752e-09] [ 5.30260894e-09 -5.64083110e-09 3.87325752e-09] [-5.30260894e-09 -5.64083110e-09 -3.87325752e-09] [-4.73965913e-09 4.93803843e-09 -1.07787581e-10] [ 4.73965913e-09 4.93803843e-09 1.07787581e-10] [ 4.73965913e-09 -4.93803843e-09 1.07787581e-10] [-4.73965913e-09 -4.93803843e-09 -1.07787581e-10] [-1.45138479e-08 -1.06871779e-08 -5.42799015e-09] [ 1.45138479e-08 -1.06871779e-08 5.42799015e-09] [ 1.45138479e-08 1.06871779e-08 5.42799015e-09] [-1.45138479e-08 1.06871779e-08 -5.42799015e-09] [ 7.09270756e-09 -5.13828267e-09 -8.43109446e-10] [-7.09270756e-09 -5.13828267e-09 8.43109446e-10] [-7.09270756e-09 5.13828267e-09 8.43109446e-10] [ 7.09270756e-09 5.13828267e-09 -8.43109446e-10] [ 1.78613069e-11 5.69373008e-09 -2.10541607e-09] [-1.78613069e-11 5.69373008e-09 2.10541607e-09] [-1.78613069e-11 -5.69373008e-09 2.10541607e-09] [ 1.78613069e-11 -5.69373008e-09 -2.10541607e-09] [ 1.11290466e-08 -4.40397530e-09 3.12424181e-09] [-1.11290466e-08 -4.40397530e-09 -3.12424181e-09] [-1.11290466e-08 4.40397530e-09 -3.12424181e-09] [ 1.11290466e-08 4.40397530e-09 3.12424181e-09] [ 8.27364101e-10 -1.97563502e-10 -1.01367625e-08] [-8.27364101e-10 -1.97563502e-10 1.01367625e-08] [-8.27364101e-10 1.97563502e-10 1.01367625e-08] [ 8.27364101e-10 1.97563502e-10 -1.01367625e-08] [ 4.13426582e-10 1.77711507e-08 5.44687207e-09] [-4.13426582e-10 1.77711507e-08 -5.44687207e-09] [-4.13426582e-10 -1.77711507e-08 -5.44687207e-09] [ 4.13426582e-10 -1.77711507e-08 5.44687207e-09] [-3.97717139e-09 -4.48924158e-09 -1.29773691e-08] [ 3.97717139e-09 -4.48924158e-09 1.29773691e-08] [ 3.97717139e-09 4.48924158e-09 1.29773691e-08] [-3.97717139e-09 4.48924158e-09 -1.29773691e-08] [-3.40485796e-09 4.69557675e-09 -3.77935315e-09] [ 3.40485796e-09 4.69557675e-09 3.77935315e-09] [ 3.40485796e-09 -4.69557675e-09 3.77935315e-09] [-3.40485796e-09 -4.69557675e-09 -3.77935315e-09] [ 2.01978095e-09 -8.66848486e-09 -1.39344860e-09] [-2.01978095e-09 -8.66848486e-09 1.39344860e-09] [-2.01978095e-09 8.66848486e-09 1.39344860e-09] [ 2.01978095e-09 8.66848486e-09 -1.39344860e-09] [ 5.78338619e-10 4.81408949e-09 -5.21848267e-09] [-5.78338619e-10 4.81408949e-09 5.21848267e-09] [-5.78338619e-10 -4.81408949e-09 5.21848267e-09] [ 5.78338619e-10 -4.81408949e-09 -5.21848267e-09] [ 5.50788462e-09 -6.47307246e-09 7.38733423e-09] [-5.50788462e-09 -6.47307246e-09 -7.38733423e-09] [-5.50788462e-09 6.47307246e-09 -7.38733423e-09] [ 5.50788462e-09 6.47307246e-09 7.38733423e-09]] stress = [ 6.86396039e-10 -4.72546969e-10 -2.14643366e-09 -1.89080783e-25 5.84035833e-10 7.25036744e-26] energy per atom = -38.15123957822761 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0