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 16:39:09 522.048613 368.123386 BFGS: 1 16:39:09 321.338373 176.917030 BFGS: 2 16:39:09 116.211325 149.782300 BFGS: 3 16:39:09 48.602649 158.100590 BFGS: 4 16:39:09 -17.526959 116.613850 BFGS: 5 16:39:10 -19.626910 166.547697 BFGS: 6 16:39:10 -49.677648 132.364847 BFGS: 7 16:39:10 -84.335909 114.335708 BFGS: 8 16:39:10 -112.184126 99.468060 BFGS: 9 16:39:10 -138.135911 82.575681 BFGS: 10 16:39:10 -156.368683 73.377159 BFGS: 11 16:39:10 -175.485054 54.543720 BFGS: 12 16:39:11 -191.369122 39.896074 BFGS: 13 16:39:11 -201.791159 24.165774 BFGS: 14 16:39:11 -208.069355 12.592412 BFGS: 15 16:39:11 -211.436874 8.921552 BFGS: 16 16:39:11 -212.525617 5.056623 BFGS: 17 16:39:11 -212.733601 3.656349 BFGS: 18 16:39:11 -213.118392 1.851898 BFGS: 19 16:39:11 -213.361356 1.844616 BFGS: 20 16:39:11 -213.526145 3.734050 BFGS: 21 16:39:11 -213.665627 5.184584 BFGS: 22 16:39:11 -213.803014 6.267299 BFGS: 23 16:39:11 -213.945632 7.104496 BFGS: 24 16:39:12 -214.094626 7.785023 BFGS: 25 16:39:12 -214.249362 8.364995 BFGS: 26 16:39:12 -214.409553 8.873085 BFGS: 27 16:39:12 -214.579494 9.305771 BFGS: 28 16:39:12 -214.763090 9.626927 BFGS: 29 16:39:12 -214.964874 9.819769 BFGS: 30 16:39:12 -215.187567 9.881228 BFGS: 31 16:39:12 -215.432114 9.818413 BFGS: 32 16:39:13 -215.698056 9.644935 BFGS: 33 16:39:13 -215.983982 9.378127 BFGS: 34 16:39:13 -216.287919 9.037209 BFGS: 35 16:39:13 -216.607667 8.641941 BFGS: 36 16:39:14 -216.941058 8.211463 BFGS: 37 16:39:14 -217.286242 7.763292 BFGS: 38 16:39:14 -217.642400 7.302812 BFGS: 39 16:39:14 -218.007572 6.856642 BFGS: 40 16:39:14 -218.381354 6.423806 BFGS: 41 16:39:14 -218.763099 6.020429 BFGS: 42 16:39:15 -219.153051 5.648036 BFGS: 43 16:39:15 -219.551682 5.307847 BFGS: 44 16:39:15 -219.959674 4.999535 BFGS: 45 16:39:15 -220.377855 4.817277 BFGS: 46 16:39:15 -220.807154 4.706862 BFGS: 47 16:39:16 -221.248573 4.603482 BFGS: 48 16:39:16 -221.703170 4.508314 BFGS: 49 16:39:16 -222.172056 4.422335 BFGS: 50 16:39:16 -222.653976 4.346752 BFGS: 51 16:39:16 -223.149065 4.282268 BFGS: 52 16:39:17 -223.658633 4.229273 BFGS: 53 16:39:17 -224.183613 4.187555 BFGS: 54 16:39:17 -224.724993 4.157775 BFGS: 55 16:39:17 -225.284420 4.140143 BFGS: 56 16:39:17 -225.862836 4.134483 BFGS: 57 16:39:17 -226.461705 4.140706 BFGS: 58 16:39:18 -227.082070 4.158023 BFGS: 59 16:39:18 -227.725573 4.186829 BFGS: 60 16:39:18 -228.393481 4.226598 BFGS: 61 16:39:18 -229.087629 4.276819 BFGS: 62 16:39:18 -229.810503 4.337998 BFGS: 63 16:39:19 -230.563802 4.407025 BFGS: 64 16:39:19 -231.347513 4.484326 BFGS: 65 16:39:19 -232.165615 4.569125 BFGS: 66 16:39:19 -233.019130 4.664502 BFGS: 67 16:39:19 -233.914186 4.760085 BFGS: 68 16:39:19 -234.849722 4.860788 BFGS: 69 16:39:20 -235.832040 5.050521 BFGS: 70 16:39:20 -236.862902 5.250613 BFGS: 71 16:39:20 -237.950036 5.465695 BFGS: 72 16:39:20 -239.097205 5.683729 BFGS: 73 16:39:20 -240.315416 5.918218 BFGS: 74 16:39:20 -241.611758 6.161052 BFGS: 75 16:39:21 -242.998360 6.413997 BFGS: 76 16:39:21 -244.487576 6.671535 BFGS: 77 16:39:21 -246.095594 6.933499 BFGS: 78 16:39:21 -247.836039 7.189582 BFGS: 79 16:39:21 -249.721142 7.437870 BFGS: 80 16:39:21 -251.743903 7.646938 BFGS: 81 16:39:21 -253.837574 7.820287 BFGS: 82 16:39:21 -255.886863 7.913423 BFGS: 83 16:39:22 -257.756265 8.011331 BFGS: 84 16:39:22 -259.372145 8.032596 BFGS: 85 16:39:22 -260.766554 7.987063 BFGS: 86 16:39:22 -262.022469 7.912072 BFGS: 87 16:39:22 -263.201170 7.851876 BFGS: 88 16:39:22 -264.317209 7.836239 BFGS: 89 16:39:22 -265.403531 7.843968 BFGS: 90 16:39:22 -266.468205 7.837744 BFGS: 91 16:39:23 -267.528509 7.857097 BFGS: 92 16:39:23 -268.582775 7.855048 BFGS: 93 16:39:23 -269.641398 7.867442 BFGS: 94 16:39:23 -270.701270 7.871870 BFGS: 95 16:39:23 -271.753417 7.874091 BFGS: 96 16:39:23 -272.810456 7.868707 BFGS: 97 16:39:23 -273.886395 7.863490 BFGS: 98 16:39:23 -275.001930 7.843314 BFGS: 99 16:39:23 -276.198026 7.819458 BFGS: 100 16:39:24 -277.466008 7.773274 BFGS: 101 16:39:24 -278.845954 8.206271 BFGS: 102 16:39:24 -280.356640 9.139477 BFGS: 103 16:39:24 -281.991670 9.948172 BFGS: 104 16:39:24 -283.803647 10.704556 BFGS: 105 16:39:24 -285.811131 11.423448 BFGS: 106 16:39:24 -288.039163 12.186355 BFGS: 107 16:39:24 -290.161228 12.890855 BFGS: 108 16:39:24 -291.576577 12.966529 BFGS: 109 16:39:25 -292.748519 12.769952 BFGS: 110 16:39:25 -293.802311 12.473597 BFGS: 111 16:39:25 -294.787443 12.132747 BFGS: 112 16:39:25 -295.727412 11.771683 BFGS: 113 16:39:25 -296.632091 11.402162 BFGS: 114 16:39:25 -297.505956 11.029097 BFGS: 115 16:39:25 -298.351820 10.654924 BFGS: 116 16:39:25 -299.171863 10.280734 BFGS: 117 16:39:25 -299.966736 9.908472 BFGS: 118 16:39:25 -300.739094 9.537414 BFGS: 119 16:39:25 -301.490106 9.169024 BFGS: 120 16:39:26 -302.221172 8.803834 BFGS: 121 16:39:26 -302.933712 8.442784 BFGS: 122 16:39:26 -303.629173 8.086657 BFGS: 123 16:39:26 -304.309031 7.736289 BFGS: 124 16:39:26 -304.975252 7.642375 BFGS: 125 16:39:26 -305.627798 7.778867 BFGS: 126 16:39:26 -306.269838 7.913915 BFGS: 127 16:39:26 -306.902517 8.046398 BFGS: 128 16:39:27 -307.527471 8.176669 BFGS: 129 16:39:27 -308.146638 8.306282 BFGS: 130 16:39:27 -308.761806 8.434559 BFGS: 131 16:39:27 -309.373122 8.734176 BFGS: 132 16:39:27 -309.982310 9.203239 BFGS: 133 16:39:27 -310.590316 9.685183 BFGS: 134 16:39:28 -311.198108 10.180770 BFGS: 135 16:39:28 -311.805889 10.691957 BFGS: 136 16:39:28 -312.407073 11.231616 BFGS: 137 16:39:28 -312.977675 11.842538 BFGS: 138 16:39:28 -313.527220 12.501217 BFGS: 139 16:39:28 -314.103106 13.115111 BFGS: 140 16:39:28 -314.672630 13.735864 BFGS: 141 16:39:28 -315.252992 14.332401 BFGS: 142 16:39:28 -315.840959 14.908652 BFGS: 143 16:39:28 -316.436332 15.464093 BFGS: 144 16:39:29 -317.031081 16.016271 BFGS: 145 16:39:29 -317.627733 16.558881 BFGS: 146 16:39:29 -318.230096 17.102141 BFGS: 147 16:39:29 -318.836131 17.646653 BFGS: 148 16:39:29 -319.448367 18.190085 BFGS: 149 16:39:29 -320.067848 18.736300 BFGS: 150 16:39:29 -320.696546 19.284584 BFGS: 151 16:39:29 -321.334896 19.839305 BFGS: 152 16:39:29 -321.984281 20.396487 BFGS: 153 16:39:30 -322.644454 20.961568 BFGS: 154 16:39:30 -323.316567 21.534331 BFGS: 155 16:39:30 -324.000463 22.116445 BFGS: 156 16:39:30 -324.696427 22.707162 BFGS: 157 16:39:30 -325.405927 23.303292 BFGS: 158 16:39:30 -326.124421 23.910759 BFGS: 159 16:39:30 -326.850463 24.526161 BFGS: 160 16:39:30 -327.582110 25.148353 BFGS: 161 16:39:30 -328.321176 25.765934 BFGS: 162 16:39:30 -329.067008 26.369626 BFGS: 163 16:39:31 -329.818382 26.950124 BFGS: 164 16:39:31 -330.575543 27.490562 BFGS: 165 16:39:31 -331.336254 27.969044 BFGS: 166 16:39:31 -332.098963 28.383755 BFGS: 167 16:39:31 -332.860708 28.732242 BFGS: 168 16:39:31 -333.623144 29.016289 BFGS: 169 16:39:31 -334.384661 29.247204 BFGS: 170 16:39:31 -335.144472 29.434400 BFGS: 171 16:39:32 -335.901729 29.580146 BFGS: 172 16:39:32 -336.653979 29.691063 BFGS: 173 16:39:32 -337.403903 29.769275 BFGS: 174 16:39:32 -338.147583 29.837376 BFGS: 175 16:39:32 -338.890348 29.875755 BFGS: 176 16:39:32 -339.626503 29.919396 BFGS: 177 16:39:32 -340.365179 29.925194 BFGS: 178 16:39:32 -341.095055 29.961916 BFGS: 179 16:39:33 -341.832963 29.935544 BFGS: 180 16:39:33 -342.556815 29.971650 BFGS: 181 16:39:33 -343.295483 29.928232 BFGS: 182 16:39:33 -344.021636 29.942079 BFGS: 183 16:39:33 -344.758317 29.905081 BFGS: 184 16:39:33 -345.491536 29.893968 BFGS: 185 16:39:33 -346.231010 29.855820 BFGS: 186 16:39:33 -346.973316 29.823658 BFGS: 187 16:39:33 -347.718102 29.774048 BFGS: 188 16:39:34 -348.468443 29.728095 BFGS: 189 16:39:34 -349.219908 29.670244 BFGS: 190 16:39:34 -349.979956 29.592835 BFGS: 191 16:39:34 -350.744538 29.513489 BFGS: 192 16:39:34 -351.518165 29.419005 BFGS: 193 16:39:34 -352.299070 29.308981 BFGS: 194 16:39:34 -353.086251 29.189717 BFGS: 195 16:39:34 -353.880037 29.057264 BFGS: 196 16:39:34 -354.682333 28.906485 BFGS: 197 16:39:35 -355.490988 28.739126 BFGS: 198 16:39:35 -356.304490 28.551160 BFGS: 199 16:39:35 -357.123362 28.344639 BFGS: 200 16:39:35 -357.945478 28.114775 BFGS: 201 16:39:35 -358.771138 27.865390 BFGS: 202 16:39:35 -359.597150 27.592863 BFGS: 203 16:39:35 -360.425230 27.303279 BFGS: 204 16:39:35 -361.251904 26.989930 BFGS: 205 16:39:35 -362.083978 26.648400 BFGS: 206 16:39:36 -362.902623 27.250935 BFGS: 207 16:39:36 -363.723429 28.297967 BFGS: 208 16:39:36 -364.525141 29.090463 BFGS: 209 16:39:36 -365.329082 30.129693 BFGS: 210 16:39:36 -366.118064 30.974841 BFGS: 211 16:39:36 -366.899914 31.975215 BFGS: 212 16:39:36 -367.675011 32.858380 BFGS: 213 16:39:36 -368.430444 33.827814 BFGS: 214 16:39:36 -369.191983 34.737088 BFGS: 215 16:39:37 -369.918139 35.660892 BFGS: 216 16:39:37 -370.657156 36.589231 BFGS: 217 16:39:37 -371.366272 37.481418 BFGS: 218 16:39:37 -372.071000 38.381718 BFGS: 219 16:39:37 -372.755275 39.233585 BFGS: 220 16:39:37 -373.426468 40.090792 BFGS: 221 16:39:37 -374.081487 40.882802 BFGS: 222 16:39:37 -374.724613 41.692051 BFGS: 223 16:39:37 -375.355789 42.422917 BFGS: 224 16:39:38 -375.985387 43.197371 BFGS: 225 16:39:38 -376.607449 43.887483 BFGS: 226 16:39:38 -377.232749 44.636887 BFGS: 227 16:39:38 -377.853111 45.341705 BFGS: 228 16:39:38 -378.472902 46.048322 BFGS: 229 16:39:38 -379.083631 46.757922 BFGS: 230 16:39:38 -379.683640 47.424053 BFGS: 231 16:39:39 -380.272153 48.093590 BFGS: 232 16:39:39 -380.848044 48.699824 BFGS: 233 16:39:39 -381.418224 49.317540 BFGS: 234 16:39:39 -381.989728 49.869406 BFGS: 235 16:39:39 -382.569748 50.480423 BFGS: 236 16:39:39 -383.151978 51.056094 BFGS: 237 16:39:39 -383.743355 51.662018 BFGS: 238 16:39:39 -384.342681 52.255526 BFGS: 239 16:39:39 -384.952888 52.882899 BFGS: 240 16:39:40 -385.568529 53.515231 BFGS: 241 16:39:40 -386.180402 54.164846 BFGS: 242 16:39:40 -386.776189 54.801328 BFGS: 243 16:39:40 -387.339549 55.401318 BFGS: 244 16:39:40 -387.864853 55.912274 BFGS: 245 16:39:40 -388.384657 56.393923 BFGS: 246 16:39:40 -388.895404 56.850853 BFGS: 247 16:39:40 -389.441989 57.332123 BFGS: 248 16:39:40 -390.094331 57.983942 BFGS: 249 16:39:41 -390.808686 58.703743 BFGS: 250 16:39:41 -391.537136 59.468737 BFGS: 251 16:39:41 -392.260121 60.204118 BFGS: 252 16:39:41 -392.983219 60.963478 BFGS: 253 16:39:41 -393.607690 61.583551 BFGS: 254 16:39:41 -394.197229 62.160847 BFGS: 255 16:39:41 -394.778893 62.724323 BFGS: 256 16:39:41 -395.375550 63.299115 BFGS: 257 16:39:42 -395.951330 63.860474 BFGS: 258 16:39:42 -396.526623 64.402047 BFGS: 259 16:39:42 -397.053632 64.901950 BFGS: 260 16:39:42 -397.551093 65.345086 BFGS: 261 16:39:42 -398.027195 65.779067 BFGS: 262 16:39:42 -398.571701 66.156789 BFGS: 263 16:39:42 -399.207334 67.001022 BFGS: 264 16:39:42 -399.855739 67.748799 BFGS: 265 16:39:43 -400.580990 68.461198 BFGS: 266 16:39:43 -401.404988 69.239464 BFGS: 267 16:39:43 -402.050986 69.747116 BFGS: 268 16:39:43 -402.736241 70.285234 BFGS: 269 16:39:43 -403.399310 70.801241 BFGS: 270 16:39:43 -404.051163 71.319055 BFGS: 271 16:39:43 -404.697222 71.811796 BFGS: 272 16:39:43 -405.357309 72.336605 BFGS: 273 16:39:44 -406.023732 72.794835 BFGS: 274 16:39:44 -406.715175 73.358105 BFGS: 275 16:39:44 -407.412400 73.757208 BFGS: 276 16:39:44 -408.154238 74.489565 BFGS: 277 16:39:44 -409.031726 76.668834 BFGS: 278 16:39:44 -409.816308 76.841588 BFGS: 279 16:39:44 -410.610085 77.822956 BFGS: 280 16:39:44 -411.422152 78.514498 BFGS: 281 16:39:45 -412.274086 78.852702 BFGS: 282 16:39:45 -413.149429 79.314066 BFGS: 283 16:39:45 -414.056434 79.775345 BFGS: 284 16:39:45 -414.995297 80.263812 BFGS: 285 16:39:45 -415.967184 80.765020 BFGS: 286 16:39:45 -416.974877 81.270866 BFGS: 287 16:39:46 -418.015782 81.785677 BFGS: 288 16:39:46 -419.091588 82.303118 BFGS: 289 16:39:46 -420.203240 82.817901 BFGS: 290 16:39:46 -421.350703 83.317754 BFGS: 291 16:39:46 -422.535948 83.812949 BFGS: 292 16:39:46 -423.759949 84.293949 BFGS: 293 16:39:46 -425.025579 84.755383 BFGS: 294 16:39:46 -426.330598 85.186185 BFGS: 295 16:39:47 -427.677136 85.608758 BFGS: 296 16:39:47 -429.068605 85.992081 BFGS: 297 16:39:47 -430.503684 86.347834 BFGS: 298 16:39:47 -431.984501 86.673635 BFGS: 299 16:39:47 -433.513204 86.966898 BFGS: 300 16:39:47 -435.090102 87.221009 BFGS: 301 16:39:47 -436.721354 87.438292 BFGS: 302 16:39:48 -438.409239 87.598446 BFGS: 303 16:39:48 -440.157472 87.724220 BFGS: 304 16:39:48 -441.969941 87.804933 BFGS: 305 16:39:48 -443.850094 87.833666 BFGS: 306 16:39:48 -445.802800 87.806314 BFGS: 307 16:39:48 -447.835284 87.716360 BFGS: 308 16:39:48 -449.952775 87.566418 BFGS: 309 16:39:48 -452.154520 87.339616 BFGS: 310 16:39:49 -454.452018 87.036272 BFGS: 311 16:39:49 -456.853360 86.642233 BFGS: 312 16:39:49 -459.358418 86.156270 BFGS: 313 16:39:49 -461.974539 85.570576 BFGS: 314 16:39:49 -464.706226 84.876289 BFGS: 315 16:39:49 -467.557702 84.064936 BFGS: 316 16:39:49 -470.532573 83.128177 BFGS: 317 16:39:49 -473.633548 82.057941 BFGS: 318 16:39:50 -476.859002 80.846957 BFGS: 319 16:39:50 -480.211720 79.489956 BFGS: 320 16:39:50 -483.693762 77.981297 BFGS: 321 16:39:50 -487.299622 76.313089 BFGS: 322 16:39:50 -491.019815 74.481979 BFGS: 323 16:39:50 -494.853520 72.491612 BFGS: 324 16:39:50 -498.791697 70.343148 BFGS: 325 16:39:51 -502.823980 68.039319 BFGS: 326 16:39:51 -506.935429 65.592148 BFGS: 327 16:39:51 -511.123296 63.004295 BFGS: 328 16:39:51 -515.370357 60.290990 BFGS: 329 16:39:51 -519.666202 57.466176 BFGS: 330 16:39:51 -524.009334 54.535355 BFGS: 331 16:39:51 -528.370200 51.530631 BFGS: 332 16:39:51 -532.743717 48.475798 BFGS: 333 16:39:52 -537.125268 45.380935 BFGS: 334 16:39:52 -541.501928 42.265165 BFGS: 335 16:39:52 -545.849294 39.150261 BFGS: 336 16:39:52 -550.101366 36.069511 BFGS: 337 16:39:52 -554.508880 32.932214 BFGS: 338 16:39:52 -558.769874 29.939815 BFGS: 339 16:39:53 -562.649416 27.287412 BFGS: 340 16:39:53 -566.070157 26.807496 BFGS: 341 16:39:53 -569.087306 26.763785 BFGS: 342 16:39:53 -571.803499 26.719138 BFGS: 343 16:39:53 -574.321234 26.690870 BFGS: 344 16:39:53 -576.708305 26.675947 BFGS: 345 16:39:53 -579.010363 26.674828 BFGS: 346 16:39:53 -581.260147 26.690944 BFGS: 347 16:39:54 -583.475348 26.711919 BFGS: 348 16:39:54 -585.671548 26.735498 BFGS: 349 16:39:54 -587.860251 26.771025 BFGS: 350 16:39:54 -590.051254 26.811759 BFGS: 351 16:39:54 -592.243051 26.856758 BFGS: 352 16:39:54 -594.439112 26.905947 BFGS: 353 16:39:54 -596.642647 26.962287 BFGS: 354 16:39:55 -598.857212 27.011227 BFGS: 355 16:39:55 -601.084680 27.064493 BFGS: 356 16:39:55 -603.326254 27.131505 BFGS: 357 16:39:55 -605.577857 27.191967 BFGS: 358 16:39:55 -607.844976 27.262247 BFGS: 359 16:39:55 -610.120417 27.320340 BFGS: 360 16:39:56 -612.406730 27.379200 BFGS: 361 16:39:56 -614.719311 27.433973 BFGS: 362 16:39:56 -617.068708 27.490937 BFGS: 363 16:39:56 -619.463543 27.538970 BFGS: 364 16:39:56 -621.920259 27.587645 BFGS: 365 16:39:56 -624.455719 27.621962 BFGS: 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16:41:44 -1419.380139 30.220104 BFGS: 703 16:41:44 -1420.278211 30.099815 BFGS: 704 16:41:44 -1421.150553 29.853671 BFGS: 705 16:41:45 -1422.035203 29.506303 BFGS: 706 16:41:45 -1422.957263 30.889425 BFGS: 707 16:41:45 -1423.967259 32.172336 BFGS: 708 16:41:46 -1425.090277 33.227673 BFGS: 709 16:41:46 -1426.313294 34.036825 BFGS: 710 16:41:47 -1427.609554 34.563329 BFGS: 711 16:41:47 -1429.005470 34.891442 BFGS: 712 16:41:48 -1430.487782 35.012971 BFGS: 713 16:41:48 -1432.097989 35.012653 BFGS: 714 16:41:49 -1433.814396 34.877552 BFGS: 715 16:41:49 -1435.662630 34.612813 BFGS: 716 16:41:50 -1437.638392 34.221137 BFGS: 717 16:41:50 -1439.766330 33.598490 BFGS: 718 16:41:50 -1442.050779 32.820516 BFGS: 719 16:41:51 -1444.503330 32.159692 BFGS: 720 16:41:51 -1447.166855 33.692557 BFGS: 721 16:41:51 -1450.067019 34.994634 BFGS: 722 16:41:52 -1453.315908 35.972990 BFGS: 723 16:41:52 -1456.847009 36.343968 BFGS: 724 16:41:52 -1461.199226 37.463571 BFGS: 725 16:41:53 -1465.728875 38.721834 BFGS: 726 16:41:53 -1470.932139 39.868728 BFGS: 727 16:41:53 -1475.585395 41.468838 BFGS: 728 16:41:54 -1478.585014 40.996287 BFGS: 729 16:41:54 -1483.232569 40.246257 BFGS: 730 16:41:54 -1488.271880 38.984873 BFGS: 731 16:41:55 -1494.249130 37.100287 BFGS: 732 16:41:55 -1500.153471 34.849699 BFGS: 733 16:41:55 -1504.856547 33.874650 BFGS: 734 16:41:56 -1508.629376 33.721443 BFGS: 735 16:41:56 -1511.432127 36.993151 BFGS: 736 16:41:57 -1512.836871 34.886513 BFGS: 737 16:41:57 -1513.789402 37.282503 BFGS: 738 16:41:57 -1514.524436 37.626601 BFGS: 739 16:41:58 -1515.294485 36.516222 BFGS: 740 16:41:58 -1515.903201 35.775939 BFGS: 741 16:41:58 -1516.512102 34.888211 BFGS: 742 16:41:59 -1517.117059 34.494191 BFGS: 743 16:41:59 -1517.752632 34.341115 BFGS: 744 16:41:59 -1518.427359 34.384332 BFGS: 745 16:41:59 -1519.151657 34.556978 BFGS: 746 16:41:59 -1519.932132 34.771740 BFGS: 747 16:41:59 -1520.758910 34.979956 BFGS: 748 16:42:00 -1521.606055 35.159308 BFGS: 749 16:42:00 -1522.453701 35.256107 BFGS: 750 16:42:00 -1523.293197 35.202409 BFGS: 751 16:42:01 -1524.119531 34.933665 BFGS: 752 16:42:01 -1524.936184 34.396589 BFGS: 753 16:42:02 -1525.758861 33.503408 BFGS: 754 16:42:02 -1526.593152 32.245398 BFGS: 755 16:42:03 -1527.446284 30.625899 BFGS: 756 16:42:03 -1528.307414 28.753206 BFGS: 757 16:42:04 -1529.168024 26.648237 BFGS: 758 16:42:04 -1530.031751 24.265891 BFGS: 759 16:42:05 -1530.886281 21.612442 BFGS: 760 16:42:05 -1531.723183 18.739135 BFGS: 761 16:42:06 -1532.536606 15.745650 BFGS: 762 16:42:06 -1533.336129 13.956383 BFGS: 763 16:42:07 -1534.145243 15.239451 BFGS: 764 16:42:07 -1534.984890 16.463018 BFGS: 765 16:42:07 -1535.885444 17.649411 BFGS: 766 16:42:08 -1536.859007 23.026295 BFGS: 767 16:42:08 -1537.863352 28.224758 BFGS: 768 16:42:09 -1538.872780 32.913580 BFGS: 769 16:42:09 -1539.886486 36.571280 BFGS: 770 16:42:09 -1540.995760 40.126724 BFGS: 771 16:42:09 -1542.070996 41.952687 BFGS: 772 16:42:10 -1543.308806 44.413260 BFGS: 773 16:42:10 -1544.412223 44.088212 BFGS: 774 16:42:11 -1545.518449 43.626122 BFGS: 775 16:42:11 -1546.348805 41.238184 BFGS: 776 16:42:11 -1546.774276 38.202655 BFGS: 777 16:42:12 -1547.371794 35.286868 BFGS: 778 16:42:12 -1547.781520 33.601999 BFGS: 779 16:42:13 -1548.192763 33.225395 BFGS: 780 16:42:13 -1548.574251 33.744407 BFGS: 781 16:42:13 -1549.010191 35.502707 BFGS: 782 16:42:13 -1549.606083 38.408939 BFGS: 783 16:42:14 -1550.284836 41.268152 BFGS: 784 16:42:14 -1551.000028 43.723897 BFGS: 785 16:42:14 -1551.772478 45.998703 BFGS: 786 16:42:15 -1552.599375 48.201540 BFGS: 787 16:42:15 -1553.411039 49.987953 BFGS: 788 16:42:15 -1554.243565 51.556466 BFGS: 789 16:42:16 -1555.098605 52.836799 BFGS: 790 16:42:16 -1555.971458 53.774870 BFGS: 791 16:42:16 -1556.843194 54.299474 BFGS: 792 16:42:16 -1557.652296 54.843865 BFGS: 793 16:42:17 -1558.783119 56.483466 BFGS: 794 16:42:17 -1559.864467 59.441818 BFGS: 795 16:42:17 -1561.013164 62.383525 BFGS: 796 16:42:18 -1562.286490 65.508526 BFGS: 797 16:42:18 -1563.671932 68.381078 BFGS: 798 16:42:18 -1565.224599 71.339132 BFGS: 799 16:42:19 -1566.933138 73.469371 BFGS: 800 16:42:19 -1568.948879 76.103227 BFGS: 801 16:42:19 -1571.075186 76.933568 BFGS: 802 16:42:20 -1573.663113 79.260164 BFGS: 803 16:42:20 -1576.383237 79.033924 BFGS: 804 16:42:20 -1579.754828 79.594497 BFGS: 805 16:42:21 -1583.618456 77.736061 BFGS: 806 16:42:21 -1588.269837 74.842349 BFGS: 807 16:42:21 -1593.595827 73.177545 BFGS: 808 16:42:22 -1597.996261 71.313215 BFGS: 809 16:42:22 -1603.554428 67.223316 BFGS: 810 16:42:22 -1607.279524 61.857812 BFGS: 811 16:42:23 -1613.114793 54.645180 BFGS: 812 16:42:23 -1615.986440 50.976895 BFGS: 813 16:42:24 -1620.000029 45.299152 BFGS: 814 16:42:24 -1622.601719 40.216150 BFGS: 815 16:42:24 -1625.238833 35.175190 BFGS: 816 16:42:24 -1626.926813 33.006683 BFGS: 817 16:42:25 -1628.050757 36.774262 BFGS: 818 16:42:25 -1628.923415 35.330939 BFGS: 819 16:42:25 -1629.761032 35.213652 BFGS: 820 16:42:26 -1630.651707 34.890134 BFGS: 821 16:42:26 -1631.612980 34.589272 BFGS: 822 16:42:26 -1632.626612 34.258361 BFGS: 823 16:42:26 -1633.682298 33.737278 BFGS: 824 16:42:27 -1634.288015 33.397138 BFGS: 825 16:42:27 -1634.632873 32.724450 BFGS: 826 16:42:27 -1634.948856 31.918202 BFGS: 827 16:42:28 -1635.182404 30.944748 BFGS: 828 16:42:28 -1635.384695 29.608147 BFGS: 829 16:42:28 -1635.553376 28.206439 BFGS: 830 16:42:29 -1635.751734 26.714256 BFGS: 831 16:42:29 -1635.987213 25.501963 BFGS: 832 16:42:29 -1636.154521 25.435944 BFGS: 833 16:42:29 -1636.264135 26.184994 BFGS: 834 16:42:30 -1636.349579 27.162894 BFGS: 835 16:42:30 -1636.432509 28.318987 BFGS: 836 16:42:30 -1636.491451 28.990120 BFGS: 837 16:42:31 -1636.532730 29.210539 BFGS: 838 16:42:31 -1636.568142 29.142911 BFGS: 839 16:42:31 -1636.626971 28.904469 BFGS: 840 16:42:31 -1636.758281 28.408466 BFGS: 841 16:42:32 -1637.085350 27.467493 BFGS: 842 16:42:32 -1637.829527 25.871447 BFGS: 843 16:42:32 -1639.021051 24.132611 BFGS: 844 16:42:33 -1640.387796 22.637456 BFGS: 845 16:42:33 -1641.916414 21.254892 BFGS: 846 16:42:33 -1643.613034 20.722879 BFGS: 847 16:42:33 -1645.460599 20.081881 BFGS: 848 16:42:34 -1647.444831 19.132707 BFGS: 849 16:42:34 -1649.544527 17.844358 BFGS: 850 16:42:35 -1651.683197 16.209017 BFGS: 851 16:42:35 -1653.759142 14.213010 BFGS: 852 16:42:35 -1655.627758 11.913092 BFGS: 853 16:42:36 -1657.190660 9.290206 BFGS: 854 16:42:36 -1658.336870 6.829505 BFGS: 855 16:42:37 -1659.018977 7.768846 BFGS: 856 16:42:37 -1659.230598 9.685796 BFGS: 857 16:42:37 -1659.244544 9.872539 BFGS: 858 16:42:38 -1659.261617 10.141161 BFGS: 859 16:42:38 -1659.265754 10.125332 BFGS: 860 16:42:39 -1659.270817 10.096381 BFGS: 861 16:42:39 -1659.272491 10.071276 BFGS: 862 16:42:40 -1659.274085 10.094756 BFGS: 863 16:42:40 -1659.274545 10.097874 BFGS: 864 16:42:40 -1659.274781 10.128882 BFGS: 865 16:42:41 -1659.274855 10.129912 BFGS: 866 16:42:41 -1659.274960 10.144152 BFGS: 867 16:42:41 -1659.275061 10.154122 BFGS: 868 16:42:42 -1659.275472 10.187855 BFGS: 869 16:42:42 -1659.276345 10.238573 BFGS: 870 16:42:43 -1659.278713 10.332928 BFGS: 871 16:42:43 -1659.284619 10.482943 BFGS: 872 16:42:43 -1659.299955 10.720520 BFGS: 873 16:42:44 -1659.339115 11.057001 BFGS: 874 16:42:44 -1659.437956 11.452480 BFGS: 875 16:42:45 -1659.674297 11.642487 BFGS: 876 16:42:45 -1660.168532 10.853516 BFGS: 877 16:42:45 -1660.916859 7.950090 BFGS: 878 16:42:45 -1661.511086 3.694543 BFGS: 879 16:42:46 -1661.694335 0.918853 BFGS: 880 16:42:46 -1661.715364 0.221569 BFGS: 881 16:42:47 -1661.716489 0.111657 BFGS: 882 16:42:47 -1661.716577 0.124983 BFGS: 883 16:42:47 -1661.716591 0.129783 BFGS: 884 16:42:47 -1661.716593 0.134431 BFGS: 885 16:42:47 -1661.716594 0.134995 BFGS: 886 16:42:48 -1661.716594 0.135777 BFGS: 887 16:42:48 -1661.716594 0.135729 BFGS: 888 16:42:48 -1661.716595 0.135197 BFGS: 889 16:42:48 -1661.716595 0.134545 BFGS: 890 16:42:49 -1661.716597 0.132953 BFGS: 891 16:42:49 -1661.716601 0.130216 BFGS: 892 16:42:49 -1661.716611 0.124749 BFGS: 893 16:42:49 -1661.716637 0.114180 BFGS: 894 16:42:50 -1661.716699 0.093619 BFGS: 895 16:42:50 -1661.716824 0.092468 BFGS: 896 16:42:50 -1661.717006 0.083791 BFGS: 897 16:42:51 -1661.717149 0.044275 BFGS: 898 16:42:51 -1661.717193 0.010753 BFGS: 899 16:42:51 -1661.717197 0.002094 BFGS: 900 16:42:51 -1661.717197 0.000166 BFGS: 901 16:42:52 -1661.717197 0.000037 BFGS: 902 16:42:52 -1661.717197 0.000020 BFGS: 903 16:42:52 -1661.717197 0.000003 BFGS: 904 16:42:52 -1661.717197 0.000001 BFGS: 905 16:42:53 -1661.717197 0.000000 BFGS: 906 16:42:53 -1661.717197 0.000000 BFGS: 907 16:42:54 -1661.717197 0.000000 BFGS: 908 16:42:54 -1661.717197 0.000000 BFGS: 909 16:42:54 -1661.717197 0.000000 BFGS: 910 16:42:55 -1661.717197 0.000000 Minimization converged after 910 steps. Maximum force component: 5.911611536174501e-09 eV/Angstrom Maximum stress component: 2.3746385568075655e-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 6.57070107e-52 5.00000000e-01] [1.37163774e-51 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.63652614e-01 2.50000000e-01 1.34405051e-01] [2.36347386e-01 7.50000000e-01 6.34405051e-01] [7.36347386e-01 7.50000000e-01 8.65594949e-01] [7.63652614e-01 2.50000000e-01 3.65594949e-01] [4.47672872e-01 2.50000000e-01 1.57466536e-01] [5.23271276e-02 7.50000000e-01 6.57466536e-01] [5.52327128e-01 7.50000000e-01 8.42533464e-01] [9.47672872e-01 2.50000000e-01 3.42533464e-01] [2.56348218e-01 2.50000000e-01 6.30749236e-01] [2.43651782e-01 7.50000000e-01 1.30749236e-01] [7.43651782e-01 7.50000000e-01 3.69250764e-01] [7.56348218e-01 2.50000000e-01 8.69250764e-01] [3.57591513e-01 5.03598196e-01 8.83347510e-01] [1.42408487e-01 4.96401804e-01 3.83347510e-01] [6.42408487e-01 3.59819647e-03 1.16652490e-01] [8.57591513e-01 9.96401804e-01 6.16652490e-01] [6.42408487e-01 4.96401804e-01 1.16652490e-01] [8.57591513e-01 5.03598196e-01 6.16652490e-01] [3.57591513e-01 9.96401804e-01 8.83347510e-01] [1.42408487e-01 3.59819647e-03 3.83347510e-01] [7.56433794e-02 2.50000000e-01 6.70657592e-01] [4.24356621e-01 7.50000000e-01 1.70657592e-01] [9.24356621e-01 7.50000000e-01 3.29342408e-01] [5.75643379e-01 2.50000000e-01 8.29342408e-01] [5.98069939e-01 2.50000000e-01 3.95261514e-01] [9.01930061e-01 7.50000000e-01 8.95261514e-01] [4.01930061e-01 7.50000000e-01 6.04738486e-01] [9.80699390e-02 2.50000000e-01 1.04738486e-01] [1.70744061e-01 4.89460851e-01 8.80332195e-01] [3.29255939e-01 5.10539149e-01 3.80332195e-01] [8.29255939e-01 9.89460851e-01 1.19667805e-01] [6.70744061e-01 1.05391493e-02 6.19667805e-01] [8.29255939e-01 5.10539149e-01 1.19667805e-01] [6.70744061e-01 4.89460851e-01 6.19667805e-01] [1.70744061e-01 1.05391493e-02 8.80332195e-01] [3.29255939e-01 9.89460851e-01 3.80332195e-01]] cellpar = Cell([[7.7943749760399434, -2.7015242716760734e-35, 0.0], [-1.2764316067117118e-34, 4.06770096911525, 0.0], [0.0, 0.0, 2.8360048364338875]]) 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] [ 1.78350718e-09 -6.18162195e-45 1.86536533e-09] [-1.78350718e-09 -2.05366417e-28 1.86536533e-09] [-1.78350718e-09 2.05366417e-28 -1.86536533e-09] [ 1.78350718e-09 -1.02683209e-28 -1.86536533e-09] [-5.91161154e-09 -7.70124064e-29 -2.75032819e-09] [ 5.91161154e-09 1.02683209e-28 -2.75032819e-09] [ 5.91161154e-09 1.02683209e-28 2.75032819e-09] [-5.91161154e-09 3.85062032e-29 2.75032819e-09] [ 6.54018437e-10 -1.02683209e-28 -1.54999815e-09] [-6.54018437e-10 2.26682279e-45 -1.54999815e-09] [-6.54018437e-10 2.26682279e-45 1.54999815e-09] [ 6.54018437e-10 -2.26682279e-45 1.54999815e-09] [ 4.13532511e-10 9.88157346e-10 -2.96016463e-09] [-4.13532511e-10 -9.88157346e-10 -2.96016463e-09] [-4.13532511e-10 9.88157346e-10 2.96016463e-09] [ 4.13532511e-10 -9.88157346e-10 2.96016463e-09] [-4.13532511e-10 -9.88157346e-10 2.96016463e-09] [ 4.13532511e-10 9.88157346e-10 2.96016463e-09] [ 4.13532511e-10 -9.88157346e-10 -2.96016463e-09] [-4.13532511e-10 9.88157346e-10 -2.96016463e-09] [ 1.17841324e-09 -4.08437108e-45 1.75672396e-09] [-1.17841324e-09 4.08437108e-45 1.75672396e-09] [-1.17841324e-09 2.56708021e-29 -1.75672396e-09] [ 1.17841324e-09 -4.08437108e-45 -1.75672396e-09] [-2.75054180e-10 1.02683209e-28 2.33997693e-09] [ 2.75054180e-10 -9.53335638e-46 2.33997693e-09] [ 2.75054180e-10 -9.53335638e-46 -2.33997693e-09] [-2.75054180e-10 9.53335638e-46 -2.33997693e-09] [-1.55086340e-09 9.51873547e-11 3.07380126e-09] [ 1.55086340e-09 -9.51873547e-11 3.07380126e-09] [ 1.55086340e-09 9.51873547e-11 -3.07380126e-09] [-1.55086340e-09 -9.51873547e-11 -3.07380126e-09] [ 1.55086340e-09 -9.51873547e-11 -3.07380126e-09] [-1.55086340e-09 9.51873547e-11 -3.07380126e-09] [-1.55086340e-09 -9.51873547e-11 3.07380126e-09] [ 1.55086340e-09 9.51873547e-11 3.07380126e-09]] stress = [2.37463856e-10 7.34484436e-11 7.72332307e-11 0.00000000e+00 0.00000000e+00 3.18478478e-30] energy per atom = -41.54292993222978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0