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 15:29:53 522.048613 368.123386 BFGS: 1 15:29:53 321.338373 176.917030 BFGS: 2 15:29:53 116.211325 149.782300 BFGS: 3 15:29:53 48.602649 158.100590 BFGS: 4 15:29:53 -17.526959 116.613850 BFGS: 5 15:29:53 -19.626910 166.547697 BFGS: 6 15:29:53 -49.677648 132.364847 BFGS: 7 15:29:53 -84.335909 114.335708 BFGS: 8 15:29:53 -112.184126 99.468060 BFGS: 9 15:29:53 -138.135911 82.575681 BFGS: 10 15:29:53 -156.368683 73.377159 BFGS: 11 15:29:53 -175.485054 54.543720 BFGS: 12 15:29:54 -191.369122 39.896074 BFGS: 13 15:29:54 -201.791159 24.165774 BFGS: 14 15:29:54 -208.069355 12.592412 BFGS: 15 15:29:54 -211.436874 8.921552 BFGS: 16 15:29:54 -212.525617 5.056623 BFGS: 17 15:29:54 -212.733601 3.656349 BFGS: 18 15:29:54 -213.118392 1.851898 BFGS: 19 15:29:55 -213.361356 1.844616 BFGS: 20 15:29:55 -213.526145 3.734050 BFGS: 21 15:29:55 -213.665627 5.184584 BFGS: 22 15:29:55 -213.803014 6.267299 BFGS: 23 15:29:55 -213.945632 7.104496 BFGS: 24 15:29:55 -214.094626 7.785023 BFGS: 25 15:29:55 -214.249362 8.364995 BFGS: 26 15:29:55 -214.409553 8.873085 BFGS: 27 15:29:55 -214.579494 9.305771 BFGS: 28 15:29:55 -214.763090 9.626927 BFGS: 29 15:29:55 -214.964874 9.819769 BFGS: 30 15:29:56 -215.187567 9.881228 BFGS: 31 15:29:56 -215.432114 9.818413 BFGS: 32 15:29:56 -215.698056 9.644935 BFGS: 33 15:29:56 -215.983982 9.378127 BFGS: 34 15:29:56 -216.287919 9.037209 BFGS: 35 15:29:56 -216.607667 8.641941 BFGS: 36 15:29:56 -216.941058 8.211463 BFGS: 37 15:29:56 -217.286242 7.763292 BFGS: 38 15:29:56 -217.642400 7.302812 BFGS: 39 15:29:56 -218.007572 6.856642 BFGS: 40 15:29:56 -218.381354 6.423806 BFGS: 41 15:29:57 -218.763099 6.020429 BFGS: 42 15:29:57 -219.153051 5.648036 BFGS: 43 15:29:57 -219.551682 5.307847 BFGS: 44 15:29:58 -219.959674 4.999535 BFGS: 45 15:29:58 -220.377855 4.817277 BFGS: 46 15:29:58 -220.807154 4.706862 BFGS: 47 15:29:58 -221.248573 4.603482 BFGS: 48 15:29:59 -221.703170 4.508314 BFGS: 49 15:29:59 -222.172056 4.422335 BFGS: 50 15:29:59 -222.653976 4.346752 BFGS: 51 15:29:59 -223.149065 4.282268 BFGS: 52 15:29:59 -223.658633 4.229273 BFGS: 53 15:29:59 -224.183613 4.187555 BFGS: 54 15:29:59 -224.724993 4.157775 BFGS: 55 15:30:00 -225.284420 4.140143 BFGS: 56 15:30:00 -225.862836 4.134483 BFGS: 57 15:30:00 -226.461705 4.140706 BFGS: 58 15:30:00 -227.082070 4.158023 BFGS: 59 15:30:01 -227.725573 4.186829 BFGS: 60 15:30:01 -228.393481 4.226598 BFGS: 61 15:30:01 -229.087629 4.276819 BFGS: 62 15:30:01 -229.810503 4.337998 BFGS: 63 15:30:01 -230.563802 4.407025 BFGS: 64 15:30:01 -231.347513 4.484326 BFGS: 65 15:30:01 -232.165615 4.569125 BFGS: 66 15:30:01 -233.019130 4.664502 BFGS: 67 15:30:02 -233.914186 4.760085 BFGS: 68 15:30:02 -234.849722 4.860788 BFGS: 69 15:30:02 -235.832040 5.050521 BFGS: 70 15:30:02 -236.862902 5.250613 BFGS: 71 15:30:02 -237.950036 5.465695 BFGS: 72 15:30:02 -239.097205 5.683729 BFGS: 73 15:30:02 -240.315416 5.918218 BFGS: 74 15:30:02 -241.611758 6.161052 BFGS: 75 15:30:02 -242.998360 6.413997 BFGS: 76 15:30:03 -244.487576 6.671535 BFGS: 77 15:30:03 -246.095594 6.933499 BFGS: 78 15:30:03 -247.836039 7.189582 BFGS: 79 15:30:03 -249.721142 7.437870 BFGS: 80 15:30:03 -251.743903 7.646938 BFGS: 81 15:30:03 -253.837574 7.820287 BFGS: 82 15:30:03 -255.886863 7.913423 BFGS: 83 15:30:03 -257.756265 8.011331 BFGS: 84 15:30:03 -259.372145 8.032596 BFGS: 85 15:30:04 -260.766554 7.987063 BFGS: 86 15:30:04 -262.022469 7.912072 BFGS: 87 15:30:04 -263.201170 7.851876 BFGS: 88 15:30:04 -264.317209 7.836239 BFGS: 89 15:30:04 -265.403531 7.843968 BFGS: 90 15:30:04 -266.468205 7.837744 BFGS: 91 15:30:04 -267.528509 7.857097 BFGS: 92 15:30:05 -268.582775 7.855048 BFGS: 93 15:30:05 -269.641398 7.867442 BFGS: 94 15:30:05 -270.701270 7.871870 BFGS: 95 15:30:05 -271.753417 7.874091 BFGS: 96 15:30:05 -272.810456 7.868707 BFGS: 97 15:30:05 -273.886395 7.863490 BFGS: 98 15:30:05 -275.001930 7.843314 BFGS: 99 15:30:05 -276.198026 7.819458 BFGS: 100 15:30:06 -277.466008 7.773274 BFGS: 101 15:30:06 -278.845954 8.206271 BFGS: 102 15:30:06 -280.356640 9.139477 BFGS: 103 15:30:06 -281.991670 9.948172 BFGS: 104 15:30:06 -283.803647 10.704556 BFGS: 105 15:30:06 -285.811131 11.423448 BFGS: 106 15:30:06 -288.039163 12.186355 BFGS: 107 15:30:07 -290.161228 12.890855 BFGS: 108 15:30:07 -291.576577 12.966529 BFGS: 109 15:30:07 -292.748519 12.769952 BFGS: 110 15:30:07 -293.802311 12.473597 BFGS: 111 15:30:07 -294.787443 12.132747 BFGS: 112 15:30:07 -295.727412 11.771683 BFGS: 113 15:30:07 -296.632091 11.402162 BFGS: 114 15:30:07 -297.505956 11.029097 BFGS: 115 15:30:07 -298.351820 10.654924 BFGS: 116 15:30:07 -299.171863 10.280734 BFGS: 117 15:30:08 -299.966736 9.908472 BFGS: 118 15:30:08 -300.739094 9.537414 BFGS: 119 15:30:08 -301.490106 9.169024 BFGS: 120 15:30:08 -302.221172 8.803834 BFGS: 121 15:30:08 -302.933712 8.442784 BFGS: 122 15:30:08 -303.629173 8.086657 BFGS: 123 15:30:08 -304.309031 7.736289 BFGS: 124 15:30:08 -304.975252 7.642375 BFGS: 125 15:30:08 -305.627798 7.778867 BFGS: 126 15:30:08 -306.269838 7.913915 BFGS: 127 15:30:09 -306.902517 8.046398 BFGS: 128 15:30:09 -307.527471 8.176669 BFGS: 129 15:30:09 -308.146638 8.306282 BFGS: 130 15:30:09 -308.761806 8.434559 BFGS: 131 15:30:09 -309.373122 8.734176 BFGS: 132 15:30:09 -309.982310 9.203239 BFGS: 133 15:30:09 -310.590316 9.685183 BFGS: 134 15:30:10 -311.198108 10.180770 BFGS: 135 15:30:10 -311.805889 10.691957 BFGS: 136 15:30:10 -312.407073 11.231616 BFGS: 137 15:30:10 -312.977675 11.842538 BFGS: 138 15:30:10 -313.527220 12.501217 BFGS: 139 15:30:10 -314.103106 13.115111 BFGS: 140 15:30:10 -314.672630 13.735864 BFGS: 141 15:30:10 -315.252992 14.332401 BFGS: 142 15:30:10 -315.840959 14.908652 BFGS: 143 15:30:10 -316.436332 15.464093 BFGS: 144 15:30:10 -317.031081 16.016271 BFGS: 145 15:30:11 -317.627733 16.558881 BFGS: 146 15:30:11 -318.230096 17.102141 BFGS: 147 15:30:11 -318.836131 17.646653 BFGS: 148 15:30:11 -319.448367 18.190085 BFGS: 149 15:30:11 -320.067848 18.736300 BFGS: 150 15:30:11 -320.696546 19.284584 BFGS: 151 15:30:11 -321.334896 19.839305 BFGS: 152 15:30:12 -321.984281 20.396487 BFGS: 153 15:30:12 -322.644454 20.961568 BFGS: 154 15:30:12 -323.316568 21.534331 BFGS: 155 15:30:12 -324.000464 22.116445 BFGS: 156 15:30:12 -324.696427 22.707162 BFGS: 157 15:30:12 -325.405927 23.303291 BFGS: 158 15:30:13 -326.124422 23.910759 BFGS: 159 15:30:13 -326.850463 24.526161 BFGS: 160 15:30:13 -327.582111 25.148353 BFGS: 161 15:30:13 -328.321176 25.765934 BFGS: 162 15:30:13 -329.067008 26.369626 BFGS: 163 15:30:13 -329.818383 26.950124 BFGS: 164 15:30:14 -330.575544 27.490561 BFGS: 165 15:30:14 -331.336254 27.969043 BFGS: 166 15:30:14 -332.098964 28.383755 BFGS: 167 15:30:14 -332.860709 28.732241 BFGS: 168 15:30:14 -333.623144 29.016288 BFGS: 169 15:30:14 -334.384662 29.247203 BFGS: 170 15:30:14 -335.144473 29.434398 BFGS: 171 15:30:14 -335.901730 29.580144 BFGS: 172 15:30:14 -336.653980 29.691062 BFGS: 173 15:30:14 -337.403903 29.769273 BFGS: 174 15:30:15 -338.147584 29.837374 BFGS: 175 15:30:15 -338.890348 29.875753 BFGS: 176 15:30:15 -339.626504 29.919394 BFGS: 177 15:30:15 -340.365180 29.925192 BFGS: 178 15:30:15 -341.095056 29.961914 BFGS: 179 15:30:15 -341.832963 29.935542 BFGS: 180 15:30:15 -342.556815 29.971649 BFGS: 181 15:30:15 -343.295483 29.928230 BFGS: 182 15:30:15 -344.021636 29.942077 BFGS: 183 15:30:16 -344.758318 29.905079 BFGS: 184 15:30:16 -345.491536 29.893966 BFGS: 185 15:30:16 -346.231011 29.855818 BFGS: 186 15:30:16 -346.973316 29.823656 BFGS: 187 15:30:16 -347.718103 29.774047 BFGS: 188 15:30:16 -348.468443 29.728093 BFGS: 189 15:30:16 -349.219909 29.670243 BFGS: 190 15:30:16 -349.979957 29.592833 BFGS: 191 15:30:16 -350.744538 29.513487 BFGS: 192 15:30:17 -351.518166 29.419004 BFGS: 193 15:30:17 -352.299070 29.308980 BFGS: 194 15:30:17 -353.086251 29.189716 BFGS: 195 15:30:17 -353.880037 29.057262 BFGS: 196 15:30:17 -354.682333 28.906483 BFGS: 197 15:30:17 -355.490989 28.739124 BFGS: 198 15:30:17 -356.304490 28.551158 BFGS: 199 15:30:17 -357.123362 28.344637 BFGS: 200 15:30:17 -357.945479 28.114773 BFGS: 201 15:30:17 -358.771139 27.865388 BFGS: 202 15:30:17 -359.597150 27.592861 BFGS: 203 15:30:17 -360.425230 27.303276 BFGS: 204 15:30:17 -361.251904 26.989928 BFGS: 205 15:30:17 -362.083978 26.648397 BFGS: 206 15:30:17 -362.902623 27.250935 BFGS: 207 15:30:17 -363.723429 28.297967 BFGS: 208 15:30:17 -364.525141 29.090464 BFGS: 209 15:30:17 -365.329082 30.129694 BFGS: 210 15:30:17 -366.118064 30.974842 BFGS: 211 15:30:17 -366.899915 31.975216 BFGS: 212 15:30:17 -367.675012 32.858381 BFGS: 213 15:30:18 -368.430444 33.827815 BFGS: 214 15:30:18 -369.191983 34.737089 BFGS: 215 15:30:18 -369.918139 35.660893 BFGS: 216 15:30:18 -370.657156 36.589232 BFGS: 217 15:30:18 -371.366272 37.481420 BFGS: 218 15:30:18 -372.071000 38.381719 BFGS: 219 15:30:18 -372.755275 39.233586 BFGS: 220 15:30:18 -373.426468 40.090793 BFGS: 221 15:30:18 -374.081487 40.882803 BFGS: 222 15:30:18 -374.724613 41.692052 BFGS: 223 15:30:18 -375.355789 42.422918 BFGS: 224 15:30:19 -375.985386 43.197373 BFGS: 225 15:30:19 -376.607449 43.887485 BFGS: 226 15:30:19 -377.232748 44.636888 BFGS: 227 15:30:19 -377.853111 45.341707 BFGS: 228 15:30:19 -378.472902 46.048323 BFGS: 229 15:30:19 -379.083631 46.757924 BFGS: 230 15:30:19 -379.683640 47.424054 BFGS: 231 15:30:19 -380.272153 48.093591 BFGS: 232 15:30:19 -380.848043 48.699825 BFGS: 233 15:30:19 -381.418224 49.317542 BFGS: 234 15:30:19 -381.989728 49.869407 BFGS: 235 15:30:20 -382.569748 50.480425 BFGS: 236 15:30:20 -383.151978 51.056095 BFGS: 237 15:30:20 -383.743354 51.662020 BFGS: 238 15:30:20 -384.342680 52.255527 BFGS: 239 15:30:20 -384.952887 52.882899 BFGS: 240 15:30:20 -385.568528 53.515231 BFGS: 241 15:30:20 -386.180401 54.164847 BFGS: 242 15:30:21 -386.776188 54.801329 BFGS: 243 15:30:21 -387.339549 55.401319 BFGS: 244 15:30:21 -387.864853 55.912276 BFGS: 245 15:30:21 -388.384657 56.393926 BFGS: 246 15:30:21 -388.895404 56.850856 BFGS: 247 15:30:21 -389.441990 57.332126 BFGS: 248 15:30:21 -390.094330 57.983943 BFGS: 249 15:30:21 -390.808685 58.703744 BFGS: 250 15:30:21 -391.537136 59.468740 BFGS: 251 15:30:21 -392.260120 60.204120 BFGS: 252 15:30:22 -392.983218 60.963480 BFGS: 253 15:30:22 -393.607688 61.583553 BFGS: 254 15:30:22 -394.197227 62.160848 BFGS: 255 15:30:22 -394.778889 62.724322 BFGS: 256 15:30:22 -395.375547 63.299115 BFGS: 257 15:30:22 -395.951327 63.860475 BFGS: 258 15:30:22 -396.526616 64.402043 BFGS: 259 15:30:22 -397.053624 64.901943 BFGS: 260 15:30:22 -397.551082 65.345078 BFGS: 261 15:30:22 -398.027178 65.779048 BFGS: 262 15:30:23 -398.571658 66.156711 BFGS: 263 15:30:23 -399.207281 67.000623 BFGS: 264 15:30:23 -399.855662 67.748457 BFGS: 265 15:30:23 -400.580844 68.460897 BFGS: 266 15:30:23 -401.404745 69.239054 BFGS: 267 15:30:23 -402.050649 69.747150 BFGS: 268 15:30:23 -402.735968 70.285737 BFGS: 269 15:30:23 -403.399041 70.802173 BFGS: 270 15:30:23 -404.050877 71.320512 BFGS: 271 15:30:23 -404.696900 71.813485 BFGS: 272 15:30:23 -405.356998 72.338778 BFGS: 273 15:30:23 -406.023398 72.796811 BFGS: 274 15:30:23 -406.714903 73.360797 BFGS: 275 15:30:24 -407.412065 73.758511 BFGS: 276 15:30:24 -408.154312 74.496047 BFGS: 277 15:30:24 -409.022263 76.830368 BFGS: 278 15:30:24 -409.809121 76.985929 BFGS: 279 15:30:24 -410.601437 77.965788 BFGS: 280 15:30:24 -411.412177 78.668728 BFGS: 281 15:30:24 -412.265916 78.994465 BFGS: 282 15:30:24 -413.142405 79.454486 BFGS: 283 15:30:24 -414.050729 79.913184 BFGS: 284 15:30:24 -414.990816 80.401612 BFGS: 285 15:30:24 -415.963867 80.903334 BFGS: 286 15:30:25 -416.972756 81.410553 BFGS: 287 15:30:25 -418.014842 81.926628 BFGS: 288 15:30:25 -419.091830 82.445285 BFGS: 289 15:30:25 -420.204676 82.961036 BFGS: 290 15:30:25 -421.353362 83.461131 BFGS: 291 15:30:25 -422.539866 83.956376 BFGS: 292 15:30:25 -423.765196 84.436717 BFGS: 293 15:30:26 -425.032299 84.896855 BFGS: 294 15:30:26 -426.338896 85.325587 BFGS: 295 15:30:26 -427.687135 85.745702 BFGS: 296 15:30:26 -429.080599 86.126086 BFGS: 297 15:30:26 -430.517870 86.478181 BFGS: 298 15:30:26 -432.001161 86.800184 BFGS: 299 15:30:27 -433.532707 87.089423 BFGS: 300 15:30:27 -435.112926 87.339138 BFGS: 301 15:30:27 -436.748000 87.551768 BFGS: 302 15:30:27 -438.440494 87.706685 BFGS: 303 15:30:27 -440.193973 87.826577 BFGS: 304 15:30:27 -442.012530 87.901155 BFGS: 305 15:30:27 -443.899748 87.922937 BFGS: 306 15:30:27 -445.860609 87.887687 BFGS: 307 15:30:27 -447.902571 87.788586 BFGS: 308 15:30:28 -450.030934 87.627707 BFGS: 309 15:30:28 -452.245109 87.388165 BFGS: 310 15:30:28 -454.556510 87.069519 BFGS: 311 15:30:28 -456.973603 86.657692 BFGS: 312 15:30:28 -459.496306 86.150536 BFGS: 313 15:30:28 -462.132082 85.539707 BFGS: 314 15:30:28 -464.885498 84.815710 BFGS: 315 15:30:28 -467.760791 83.969344 BFGS: 316 15:30:29 -470.761508 82.991517 BFGS: 317 15:30:29 -473.890232 81.873398 BFGS: 318 15:30:29 -477.145141 80.606919 BFGS: 319 15:30:29 -480.528395 79.186049 BFGS: 320 15:30:29 -484.041583 77.604896 BFGS: 321 15:30:29 -487.678683 75.854847 BFGS: 322 15:30:29 -491.429412 73.932088 BFGS: 323 15:30:29 -495.291901 71.840335 BFGS: 324 15:30:29 -499.256119 69.580957 BFGS: 325 15:30:30 -503.310561 67.156914 BFGS: 326 15:30:30 -507.439121 64.581188 BFGS: 327 15:30:30 -511.635616 61.860490 BFGS: 328 15:30:30 -515.889758 59.002851 BFGS: 329 15:30:30 -520.185096 56.027388 BFGS: 330 15:30:30 -524.522003 52.936748 BFGS: 331 15:30:30 -528.872815 49.775820 BFGS: 332 15:30:30 -533.228353 46.554805 BFGS: 333 15:30:31 -537.591946 43.282425 BFGS: 334 15:30:31 -541.954024 39.964876 BFGS: 335 15:30:31 -546.293019 36.592105 BFGS: 336 15:30:31 -550.498227 33.572504 BFGS: 337 15:30:31 -554.697822 30.602394 BFGS: 338 15:30:31 -558.723404 28.004283 BFGS: 339 15:30:31 -562.441726 26.749012 BFGS: 340 15:30:31 -565.785795 26.726213 BFGS: 341 15:30:32 -568.792884 26.689159 BFGS: 342 15:30:32 -571.536393 26.652549 BFGS: 343 15:30:32 -574.095085 26.629245 BFGS: 344 15:30:32 -576.531583 26.623508 BFGS: 345 15:30:32 -578.890301 26.628718 BFGS: 346 15:30:32 -581.202230 26.656446 BFGS: 347 15:30:32 -583.484213 26.682029 BFGS: 348 15:30:32 -585.755671 26.716645 BFGS: 349 15:30:33 -588.027558 26.760516 BFGS: 350 15:30:33 -590.306709 26.812085 BFGS: 351 15:30:33 -592.594153 26.868359 BFGS: 352 15:30:33 -594.893132 26.940581 BFGS: 353 15:30:33 -597.203660 27.005511 BFGS: 354 15:30:34 -599.534112 27.067611 BFGS: 355 15:30:34 -601.889116 27.133677 BFGS: 356 15:30:34 -604.270265 27.211532 BFGS: 357 15:30:34 -606.658705 27.290088 BFGS: 358 15:30:34 -609.082928 27.350688 BFGS: 359 15:30:34 -611.556087 27.404589 BFGS: 360 15:30:35 -614.102651 27.448899 BFGS: 361 15:30:35 -616.740045 27.495583 BFGS: 362 15:30:35 -619.496583 27.525426 BFGS: 363 15:30:35 -622.392327 27.553281 BFGS: 364 15:30:35 -625.459991 27.561276 BFGS: 365 15:30:35 -628.736913 27.553397 BFGS: 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-1442.902543 19.173001 BFGS: 727 15:31:21 -1443.403643 18.909190 BFGS: 728 15:31:21 -1443.937759 18.630989 BFGS: 729 15:31:21 -1444.517312 18.326398 BFGS: 730 15:31:21 -1445.148121 17.995461 BFGS: 731 15:31:21 -1445.843889 17.617854 BFGS: 732 15:31:21 -1446.609916 17.204146 BFGS: 733 15:31:21 -1447.447004 16.736910 BFGS: 734 15:31:21 -1448.358389 16.224033 BFGS: 735 15:31:21 -1449.335244 15.657044 BFGS: 736 15:31:21 -1450.366437 15.038245 BFGS: 737 15:31:22 -1451.438108 14.365438 BFGS: 738 15:31:22 -1452.536153 13.637395 BFGS: 739 15:31:22 -1453.645996 13.251603 BFGS: 740 15:31:22 -1454.760383 13.553483 BFGS: 741 15:31:22 -1455.894440 13.778610 BFGS: 742 15:31:22 -1457.073402 13.962591 BFGS: 743 15:31:22 -1458.311433 14.152854 BFGS: 744 15:31:22 -1459.607552 14.346509 BFGS: 745 15:31:22 -1460.715006 14.441447 BFGS: 746 15:31:22 -1461.637296 14.308004 BFGS: 747 15:31:22 -1462.499587 14.560076 BFGS: 748 15:31:23 -1463.356611 15.808868 BFGS: 749 15:31:23 -1464.223990 15.897041 BFGS: 750 15:31:23 -1465.003424 16.551592 BFGS: 751 15:31:23 -1465.743903 16.880947 BFGS: 752 15:31:23 -1466.449407 16.989491 BFGS: 753 15:31:23 -1467.161636 17.094851 BFGS: 754 15:31:23 -1467.881282 17.042700 BFGS: 755 15:31:23 -1468.622549 16.990736 BFGS: 756 15:31:23 -1469.380541 16.852455 BFGS: 757 15:31:23 -1470.163279 16.686893 BFGS: 758 15:31:24 -1470.972130 17.307301 BFGS: 759 15:31:24 -1471.821474 18.453401 BFGS: 760 15:31:24 -1472.764663 19.754800 BFGS: 761 15:31:24 -1473.968297 21.312416 BFGS: 762 15:31:24 -1475.353289 22.995103 BFGS: 763 15:31:24 -1476.793512 24.686798 BFGS: 764 15:31:24 -1478.243840 26.407480 BFGS: 765 15:31:24 -1479.713088 28.141640 BFGS: 766 15:31:24 -1481.084926 29.763959 BFGS: 767 15:31:24 -1482.426131 31.237808 BFGS: 768 15:31:25 -1483.773556 32.554092 BFGS: 769 15:31:25 -1485.139752 33.759654 BFGS: 770 15:31:25 -1486.518859 34.869767 BFGS: 771 15:31:25 -1487.897464 35.905872 BFGS: 772 15:31:25 -1489.270517 36.868285 BFGS: 773 15:31:25 -1490.617912 37.766349 BFGS: 774 15:31:25 -1491.921288 38.602679 BFGS: 775 15:31:25 -1493.167358 39.382030 BFGS: 776 15:31:25 -1494.341906 40.089268 BFGS: 777 15:31:26 -1495.431404 40.717264 BFGS: 778 15:31:26 -1496.418793 41.258747 BFGS: 779 15:31:26 -1497.285846 41.725888 BFGS: 780 15:31:26 -1498.007807 43.492419 BFGS: 781 15:31:26 -1498.612894 46.354722 BFGS: 782 15:31:26 -1499.163402 49.100624 BFGS: 783 15:31:26 -1499.693492 51.941233 BFGS: 784 15:31:26 -1500.344887 54.646965 BFGS: 785 15:31:26 -1501.117338 57.665387 BFGS: 786 15:31:27 -1502.155200 61.372862 BFGS: 787 15:31:27 -1503.511465 65.029558 BFGS: 788 15:31:27 -1505.467133 69.032417 BFGS: 789 15:31:27 -1507.987308 72.744927 BFGS: 790 15:31:27 -1511.296676 76.350848 BFGS: 791 15:31:27 -1514.123899 78.245884 BFGS: 792 15:31:27 -1517.195381 79.537329 BFGS: 793 15:31:27 -1520.168801 80.007801 BFGS: 794 15:31:27 -1523.508738 80.008835 BFGS: 795 15:31:27 -1527.070814 79.651165 BFGS: 796 15:31:28 -1531.041436 78.685228 BFGS: 797 15:31:28 -1535.813715 77.781144 BFGS: 798 15:31:28 -1540.511276 75.467517 BFGS: 799 15:31:28 -1548.103043 74.279638 BFGS: 800 15:31:28 -1554.113327 70.022606 BFGS: 801 15:31:28 -1561.656472 67.003672 BFGS: 802 15:31:28 -1567.542297 62.584577 BFGS: 803 15:31:28 -1573.083623 58.989187 BFGS: 804 15:31:28 -1577.966347 55.132122 BFGS: 805 15:31:28 -1582.478241 51.664428 BFGS: 806 15:31:29 -1586.366530 48.531481 BFGS: 807 15:31:29 -1589.693818 45.833639 BFGS: 808 15:31:29 -1592.721341 43.448020 BFGS: 809 15:31:29 -1595.558552 41.199827 BFGS: 810 15:31:29 -1598.304316 39.141009 BFGS: 811 15:31:29 -1601.015631 37.068149 BFGS: 812 15:31:29 -1603.745574 35.240595 BFGS: 813 15:31:29 -1606.511523 33.222249 BFGS: 814 15:31:29 -1609.394057 31.696795 BFGS: 815 15:31:29 -1612.387403 29.507205 BFGS: 816 15:31:30 -1615.565740 28.376040 BFGS: 817 15:31:30 -1618.884243 26.913376 BFGS: 818 15:31:30 -1622.374488 27.795276 BFGS: 819 15:31:30 -1625.766711 28.684150 BFGS: 820 15:31:30 -1629.208724 29.539338 BFGS: 821 15:31:30 -1632.546497 30.340448 BFGS: 822 15:31:30 -1635.882117 31.038848 BFGS: 823 15:31:30 -1639.054383 31.662713 BFGS: 824 15:31:30 -1642.183979 32.129624 BFGS: 825 15:31:30 -1645.099204 32.490519 BFGS: 826 15:31:31 -1648.026213 32.653633 BFGS: 827 15:31:31 -1650.737701 32.767445 BFGS: 828 15:31:31 -1653.616801 33.648976 BFGS: 829 15:31:31 -1656.249527 34.513474 BFGS: 830 15:31:31 -1658.444224 35.432666 BFGS: 831 15:31:31 -1661.108178 35.762650 BFGS: 832 15:31:31 -1662.935503 35.936994 BFGS: 833 15:31:31 -1665.113894 36.028482 BFGS: 834 15:31:31 -1666.970905 35.681623 BFGS: 835 15:31:31 -1668.973993 35.448892 BFGS: 836 15:31:32 -1670.887803 34.850668 BFGS: 837 15:31:32 -1672.860211 34.326698 BFGS: 838 15:31:32 -1674.787159 33.582675 BFGS: 839 15:31:32 -1676.734871 32.913645 BFGS: 840 15:31:32 -1678.662685 32.095064 BFGS: 841 15:31:32 -1680.596091 31.357125 BFGS: 842 15:31:32 -1682.506797 30.490342 BFGS: 843 15:31:32 -1684.418542 29.730008 BFGS: 844 15:31:32 -1686.300141 29.782270 BFGS: 845 15:31:32 -1688.173294 30.172782 BFGS: 846 15:31:33 -1690.018224 30.449974 BFGS: 847 15:31:33 -1691.842993 30.385257 BFGS: 848 15:31:33 -1693.649495 30.121273 BFGS: 849 15:31:33 -1695.416241 29.542554 BFGS: 850 15:31:33 -1697.159067 28.690470 BFGS: 851 15:31:33 -1698.841626 27.555365 BFGS: 852 15:31:33 -1700.485768 26.116191 BFGS: 853 15:31:33 -1702.039388 24.452056 BFGS: 854 15:31:33 -1703.541066 22.478853 BFGS: 855 15:31:33 -1704.910123 21.748459 BFGS: 856 15:31:34 -1706.219062 21.166090 BFGS: 857 15:31:34 -1707.355793 21.051192 BFGS: 858 15:31:34 -1708.436733 19.808847 BFGS: 859 15:31:34 -1709.338258 19.604062 BFGS: 860 15:31:34 -1710.259796 20.244427 BFGS: 861 15:31:34 -1711.060517 22.464902 BFGS: 862 15:31:34 -1712.086867 27.098421 BFGS: 863 15:31:34 -1713.461665 29.405822 BFGS: 864 15:31:34 -1716.258401 32.127455 BFGS: 865 15:31:35 -1719.462513 29.731966 BFGS: 866 15:31:35 -1722.327453 19.596153 BFGS: 867 15:31:35 -1723.264291 15.650244 BFGS: 868 15:31:35 -1723.535477 15.068354 BFGS: 869 15:31:35 -1723.717209 14.851407 BFGS: 870 15:31:35 -1723.905889 15.340006 BFGS: 871 15:31:35 -1723.957124 15.403139 BFGS: 872 15:31:35 -1724.063849 15.845363 BFGS: 873 15:31:36 -1724.118010 16.091206 BFGS: 874 15:31:36 -1724.221220 15.781421 BFGS: 875 15:31:36 -1724.325231 15.209918 BFGS: 876 15:31:36 -1724.473124 15.652993 BFGS: 877 15:31:36 -1724.610311 15.666936 BFGS: 878 15:31:36 -1724.769295 15.605643 BFGS: 879 15:31:36 -1724.978833 15.241790 BFGS: 880 15:31:36 -1725.342317 14.634573 BFGS: 881 15:31:36 -1725.884147 13.751126 BFGS: 882 15:31:37 -1726.575608 12.813634 BFGS: 883 15:31:37 -1727.050764 12.568557 BFGS: 884 15:31:37 -1727.281380 12.778358 BFGS: 885 15:31:37 -1727.398158 12.900122 BFGS: 886 15:31:37 -1727.493971 12.794399 BFGS: 887 15:31:37 -1727.573973 12.428900 BFGS: 888 15:31:37 -1727.627927 11.968685 BFGS: 889 15:31:37 -1727.662929 11.598185 BFGS: 890 15:31:37 -1727.699129 11.275750 BFGS: 891 15:31:38 -1727.763177 10.857737 BFGS: 892 15:31:38 -1727.897501 10.174133 BFGS: 893 15:31:38 -1728.178067 9.006199 BFGS: 894 15:31:38 -1728.673048 9.654377 BFGS: 895 15:31:38 -1729.257222 11.788914 BFGS: 896 15:31:38 -1729.622048 12.859632 BFGS: 897 15:31:38 -1729.720579 12.738978 BFGS: 898 15:31:38 -1729.742671 12.496540 BFGS: 899 15:31:38 -1729.754024 12.269539 BFGS: 900 15:31:38 -1729.759760 12.135516 BFGS: 901 15:31:39 -1729.762642 12.051733 BFGS: 902 15:31:39 -1729.763790 12.030050 BFGS: 903 15:31:39 -1729.764785 12.014618 BFGS: 904 15:31:39 -1729.765259 12.016700 BFGS: 905 15:31:39 -1729.768260 12.013334 BFGS: 906 15:31:39 -1729.775221 11.997739 BFGS: 907 15:31:39 -1729.793114 11.943637 BFGS: 908 15:31:39 -1729.839603 11.786955 BFGS: 909 15:31:40 -1729.957223 11.328318 BFGS: 910 15:31:40 -1730.236183 10.313958 BFGS: 911 15:31:40 -1730.850088 7.989089 BFGS: 912 15:31:40 -1731.685305 5.257043 BFGS: 913 15:31:40 -1732.372085 5.168721 BFGS: 914 15:31:40 -1732.890095 5.235538 BFGS: 915 15:31:40 -1733.037093 4.867664 BFGS: 916 15:31:40 -1733.081322 4.677174 BFGS: 917 15:31:40 -1733.107975 5.387306 BFGS: 918 15:31:40 -1733.109032 5.433957 BFGS: 919 15:31:41 -1733.111043 5.503248 BFGS: 920 15:31:41 -1733.115769 5.569868 BFGS: 921 15:31:41 -1733.127860 5.636337 BFGS: 922 15:31:41 -1733.159161 6.294808 BFGS: 923 15:31:41 -1733.239106 7.777604 BFGS: 924 15:31:41 -1733.435934 9.779868 BFGS: 925 15:31:41 -1733.874274 11.756917 BFGS: 926 15:31:41 -1734.581236 11.527138 BFGS: 927 15:31:41 -1735.292661 7.316856 BFGS: 928 15:31:42 -1735.636150 2.581238 BFGS: 929 15:31:42 -1735.699787 1.531417 BFGS: 930 15:31:42 -1735.706203 1.351723 BFGS: 931 15:31:42 -1735.707531 1.304900 BFGS: 932 15:31:42 -1735.708175 1.349008 BFGS: 933 15:31:42 -1735.708887 1.403427 BFGS: 934 15:31:42 -1735.709004 1.389568 BFGS: 935 15:31:42 -1735.709103 1.367607 BFGS: 936 15:31:43 -1735.709117 1.363063 BFGS: 937 15:31:43 -1735.709129 1.358100 BFGS: 938 15:31:43 -1735.709137 1.356996 BFGS: 939 15:31:43 -1735.709176 1.355123 BFGS: 940 15:31:43 -1735.709256 1.353293 BFGS: 941 15:31:43 -1735.709485 1.350418 BFGS: 942 15:31:43 -1735.710060 1.344460 BFGS: 943 15:31:43 -1735.711570 1.371455 BFGS: 944 15:31:44 -1735.715405 1.436364 BFGS: 945 15:31:44 -1735.724910 1.510055 BFGS: 946 15:31:44 -1735.746324 1.550508 BFGS: 947 15:31:44 -1735.781015 1.381433 BFGS: 948 15:31:44 -1735.824662 0.848328 BFGS: 949 15:31:44 -1735.845410 0.289493 BFGS: 950 15:31:44 -1735.849435 0.050201 BFGS: 951 15:31:44 -1735.849656 0.009488 BFGS: 952 15:31:44 -1735.849659 0.001043 BFGS: 953 15:31:45 -1735.849659 0.000395 BFGS: 954 15:31:45 -1735.849659 0.000052 BFGS: 955 15:31:45 -1735.849659 0.000011 BFGS: 956 15:31:45 -1735.849659 0.000003 BFGS: 957 15:31:45 -1735.849659 0.000001 BFGS: 958 15:31:45 -1735.849659 0.000000 BFGS: 959 15:31:45 -1735.849659 0.000000 BFGS: 960 15:31:45 -1735.849659 0.000000 BFGS: 961 15:31:45 -1735.849659 0.000000 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.