element(s): ['H', 'N'] AFLOW prototype label: AB_oP32_53_2i_abegh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['8.9942', '0.42477374', '0.96531098', '0.86806826', '0.45184389', '0.11761711', '0.62639135', '0.70819501', '0.29333249', '0.33788329', '0.66494069', '0.60870673', '0.20597574'] Parameter values for parameter set 1: ['9.7071', '0.40766037', '1.0167918', '0.87776534', '0.093025559', '0.11100877', '0.61177555', '0.70809198', '0.22747052', '0.3296366', '0.66950361', '0.95135091', '0.20782446'] Parameter values for parameter set 2: ['9.0713', '0.43012578', '0.93858653', '0.86922564', '0.43623501', '0.14458606', '0.62258857', '0.7086024', '0.2804313', '0.33974928', '0.6657556', '0.59030142', '0.20543721'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.70819501 0.29333249 0.33788329] [0.66494069 0.60870673 0.20597574] [0. 0. 0. ] [0.5 0. 0. ] [0.86806826 0. 0. ] [0.25 0.45184389 0.25 ] [0. 0.11761711 0.62639135]] spacegroup = 53 cell = [[8.9942, 0, 0], [0, 3.8205, 0], [0, 0, 8.6822]] ========================================= Step Time Energy fmax BFGS: 0 14:42:16 91.412559 566.921549 BFGS: 1 14:42:16 -71.688385 283.196730 BFGS: 2 14:42:16 -112.862775 239.288595 BFGS: 3 14:42:16 -128.640149 230.825512 BFGS: 4 14:42:16 -172.021481 117.823130 BFGS: 5 14:42:16 -193.458939 55.840940 BFGS: 6 14:42:16 -199.809463 33.708691 BFGS: 7 14:42:16 -203.713438 18.713783 BFGS: 8 14:42:16 -205.878371 10.457488 BFGS: 9 14:42:16 -206.866205 4.223446 BFGS: 10 14:42:16 -207.287834 4.049368 BFGS: 11 14:42:16 -207.621727 5.038932 BFGS: 12 14:42:16 -207.943983 5.597955 BFGS: 13 14:42:17 -208.268223 5.964819 BFGS: 14 14:42:17 -208.596296 6.233074 BFGS: 15 14:42:17 -208.927643 6.450221 BFGS: 16 14:42:17 -209.260647 6.641980 BFGS: 17 14:42:17 -209.593413 6.823417 BFGS: 18 14:42:17 -209.922962 7.000487 BFGS: 19 14:42:17 -210.248330 7.171382 BFGS: 20 14:42:17 -210.570694 7.644105 BFGS: 21 14:42:17 -210.888726 8.193088 BFGS: 22 14:42:17 -211.224821 8.673157 BFGS: 23 14:42:18 -211.500694 9.237461 BFGS: 24 14:42:18 -211.782319 9.752519 BFGS: 25 14:42:18 -212.075220 10.216472 BFGS: 26 14:42:18 -212.372067 10.644100 BFGS: 27 14:42:18 -212.670503 11.041420 BFGS: 28 14:42:18 -212.970596 11.410790 BFGS: 29 14:42:19 -213.273186 11.753495 BFGS: 30 14:42:19 -213.579232 12.070627 BFGS: 31 14:42:19 -213.889623 12.363312 BFGS: 32 14:42:19 -214.205152 12.632721 BFGS: 33 14:42:19 -214.527213 12.867722 BFGS: 34 14:42:19 -214.856361 13.094162 BFGS: 35 14:42:19 -215.192448 13.300801 BFGS: 36 14:42:19 -215.536121 13.488768 BFGS: 37 14:42:19 -215.887879 13.659171 BFGS: 38 14:42:19 -216.249141 13.813062 BFGS: 39 14:42:19 -216.622795 13.950680 BFGS: 40 14:42:19 -217.003499 14.074694 BFGS: 41 14:42:20 -217.394211 14.185086 BFGS: 42 14:42:20 -217.795262 14.282689 BFGS: 43 14:42:20 -218.207109 14.368247 BFGS: 44 14:42:20 -218.630219 14.442467 BFGS: 45 14:42:20 -219.065081 14.506015 BFGS: 46 14:42:20 -219.512214 14.559523 BFGS: 47 14:42:20 -219.972170 14.603582 BFGS: 48 14:42:20 -220.445543 14.638746 BFGS: 49 14:42:20 -220.932974 14.665535 BFGS: 50 14:42:20 -221.435154 14.684434 BFGS: 51 14:42:20 -221.952833 14.695898 BFGS: 52 14:42:20 -222.487473 14.700351 BFGS: 53 14:42:21 -223.039400 14.697998 BFGS: 54 14:42:21 -223.609066 14.689471 BFGS: 55 14:42:21 -224.197834 14.675108 BFGS: 56 14:42:21 -224.806794 14.655244 BFGS: 57 14:42:21 -225.437134 14.630192 BFGS: 58 14:42:21 -226.090694 14.600257 BFGS: 59 14:42:21 -226.768724 14.565667 BFGS: 60 14:42:21 -227.472210 14.526761 BFGS: 61 14:42:21 -228.202363 14.483853 BFGS: 62 14:42:21 -228.960691 14.437235 BFGS: 63 14:42:21 -229.748633 14.387195 BFGS: 64 14:42:21 -230.567573 14.334024 BFGS: 65 14:42:22 -231.419435 14.442644 BFGS: 66 14:42:22 -232.306336 14.716713 BFGS: 67 14:42:22 -233.226025 14.982764 BFGS: 68 14:42:22 -234.182857 15.246383 BFGS: 69 14:42:22 -235.172038 15.501255 BFGS: 70 14:42:22 -236.192530 15.744830 BFGS: 71 14:42:22 -237.240505 15.972405 BFGS: 72 14:42:22 -238.310521 16.178814 BFGS: 73 14:42:22 -239.397020 16.370157 BFGS: 74 14:42:22 -240.481365 16.524832 BFGS: 75 14:42:22 -241.552012 16.637747 BFGS: 76 14:42:22 -242.594644 16.717234 BFGS: 77 14:42:22 -243.569724 16.765422 BFGS: 78 14:42:22 -244.521536 16.798523 BFGS: 79 14:42:22 -245.453236 16.819665 BFGS: 80 14:42:22 -246.366603 16.843261 BFGS: 81 14:42:22 -247.265205 16.846744 BFGS: 82 14:42:23 -248.148930 16.843408 BFGS: 83 14:42:23 -249.022071 16.833669 BFGS: 84 14:42:23 -249.880558 16.819354 BFGS: 85 14:42:23 -250.737559 16.797433 BFGS: 86 14:42:23 -251.567623 16.777440 BFGS: 87 14:42:23 -252.427264 16.736814 BFGS: 88 14:42:23 -253.235542 16.712479 BFGS: 89 14:42:23 -254.068545 16.667674 BFGS: 90 14:42:23 -254.880206 16.627594 BFGS: 91 14:42:23 -255.693737 16.579011 BFGS: 92 14:42:23 -256.499416 16.528753 BFGS: 93 14:42:23 -257.302966 16.473094 BFGS: 94 14:42:24 -258.101979 16.414311 BFGS: 95 14:42:24 -258.898592 16.350966 BFGS: 96 14:42:24 -259.692041 16.284119 BFGS: 97 14:42:24 -260.483451 16.213038 BFGS: 98 14:42:24 -261.272518 16.138399 BFGS: 99 14:42:24 -262.060041 16.071134 BFGS: 100 14:42:24 -262.844295 15.991040 BFGS: 101 14:42:24 -263.630197 15.903771 BFGS: 102 14:42:24 -264.412165 15.816751 BFGS: 103 14:42:25 -265.195992 15.722699 BFGS: 104 14:42:25 -265.976225 15.633668 BFGS: 105 14:42:25 -266.759878 15.532218 BFGS: 106 14:42:25 -267.538298 15.435488 BFGS: 107 14:42:25 -268.321578 15.328282 BFGS: 108 14:42:25 -269.099176 15.228271 BFGS: 109 14:42:25 -269.882711 15.116502 BFGS: 110 14:42:25 -270.660814 15.017641 BFGS: 111 14:42:25 -271.444749 14.907194 BFGS: 112 14:42:26 -272.226669 14.801702 BFGS: 113 14:42:26 -273.012540 14.692395 BFGS: 114 14:42:26 -273.796232 14.594801 BFGS: 115 14:42:26 -274.585098 14.482820 BFGS: 116 14:42:26 -275.370274 14.391778 BFGS: 117 14:42:26 -276.159199 14.294270 BFGS: 118 14:42:26 -276.947650 14.182723 BFGS: 119 14:42:26 -277.730940 14.071574 BFGS: 120 14:42:26 -278.510194 13.957759 BFGS: 121 14:42:26 -279.283451 13.843242 BFGS: 122 14:42:26 -280.050032 13.727350 BFGS: 123 14:42:26 -280.808888 13.629567 BFGS: 124 14:42:27 -281.561047 13.512199 BFGS: 125 14:42:27 -282.304605 13.396140 BFGS: 126 14:42:27 -283.038346 13.281088 BFGS: 127 14:42:27 -283.759570 13.168670 BFGS: 128 14:42:27 -284.464039 13.059665 BFGS: 129 14:42:27 -285.140965 12.956320 BFGS: 130 14:42:27 -285.751135 12.872671 BFGS: 131 14:42:27 -286.426646 12.776777 BFGS: 132 14:42:27 -287.196792 12.687188 BFGS: 133 14:42:27 -288.046122 12.596380 BFGS: 134 14:42:27 -288.941105 12.518302 BFGS: 135 14:42:28 -289.836676 12.442142 BFGS: 136 14:42:28 -290.742949 12.373247 BFGS: 137 14:42:28 -291.650715 12.315380 BFGS: 138 14:42:28 -292.558673 12.269126 BFGS: 139 14:42:28 -293.471081 12.236155 BFGS: 140 14:42:28 -294.394566 12.216898 BFGS: 141 14:42:28 -295.335965 12.221012 BFGS: 142 14:42:28 -296.305660 12.237006 BFGS: 143 14:42:28 -297.298704 12.261909 BFGS: 144 14:42:28 -298.313144 12.301460 BFGS: 145 14:42:29 -299.354928 12.358347 BFGS: 146 14:42:29 -300.416605 12.429578 BFGS: 147 14:42:29 -301.507127 12.522426 BFGS: 148 14:42:29 -302.620297 12.622938 BFGS: 149 14:42:29 -303.747165 12.740386 BFGS: 150 14:42:29 -304.892641 12.870155 BFGS: 151 14:42:29 -306.051968 13.012244 BFGS: 152 14:42:29 -307.224283 13.164396 BFGS: 153 14:42:30 -308.409771 13.325860 BFGS: 154 14:42:30 -309.605308 13.494077 BFGS: 155 14:42:30 -310.810882 13.667733 BFGS: 156 14:42:30 -312.026067 13.845178 BFGS: 157 14:42:30 -313.251201 14.042551 BFGS: 158 14:42:30 -314.494300 14.229377 BFGS: 159 14:42:31 -315.752649 14.411194 BFGS: 160 14:42:31 -317.012174 14.597306 BFGS: 161 14:42:31 -318.282304 14.780067 BFGS: 162 14:42:31 -319.564309 14.973805 BFGS: 163 14:42:31 -320.850350 15.159864 BFGS: 164 14:42:31 -322.154008 15.335832 BFGS: 165 14:42:31 -323.472212 15.514663 BFGS: 166 14:42:31 -324.801498 15.692082 BFGS: 167 14:42:31 -326.143785 15.868473 BFGS: 168 14:42:32 -327.499367 16.043917 BFGS: 169 14:42:32 -328.868548 16.218401 BFGS: 170 14:42:32 -330.251664 16.391938 BFGS: 171 14:42:32 -331.649630 16.565974 BFGS: 172 14:42:32 -333.065878 16.742237 BFGS: 173 14:42:32 -334.493733 16.922234 BFGS: 174 14:42:32 -335.941986 17.090189 BFGS: 175 14:42:32 -337.403175 17.261631 BFGS: 176 14:42:32 -338.876341 17.430284 BFGS: 177 14:42:33 -340.367022 17.609465 BFGS: 178 14:42:33 -341.875500 17.797929 BFGS: 179 14:42:33 -343.396487 17.962392 BFGS: 180 14:42:33 -344.936696 18.125825 BFGS: 181 14:42:33 -346.493621 18.288780 BFGS: 182 14:42:33 -348.066121 18.450265 BFGS: 183 14:42:33 -349.655015 18.609961 BFGS: 184 14:42:33 -351.260810 18.767988 BFGS: 185 14:42:33 -352.883364 18.924294 BFGS: 186 14:42:33 -354.522558 19.078652 BFGS: 187 14:42:33 -356.178480 19.230863 BFGS: 188 14:42:33 -357.851220 19.380777 BFGS: 189 14:42:34 -359.540981 19.539760 BFGS: 190 14:42:34 -361.243722 19.700397 BFGS: 191 14:42:34 -362.969725 19.860911 BFGS: 192 14:42:34 -364.714055 19.998208 BFGS: 193 14:42:34 -366.475378 20.140102 BFGS: 194 14:42:34 -368.221173 20.283410 BFGS: 195 14:42:34 -369.974555 20.402914 BFGS: 196 14:42:34 -371.794483 20.517760 BFGS: 197 14:42:34 -373.637713 20.660294 BFGS: 198 14:42:34 -375.467042 20.781401 BFGS: 199 14:42:34 -377.308107 20.889991 BFGS: 200 14:42:34 -379.169909 20.997512 BFGS: 201 14:42:34 -381.038950 21.098315 BFGS: 202 14:42:34 -382.902457 21.197603 BFGS: 203 14:42:34 -384.684375 21.312918 BFGS: 204 14:42:35 -385.978079 21.594856 BFGS: 205 14:42:35 -388.183975 21.664044 BFGS: 206 14:42:35 -390.467455 21.742660 BFGS: 207 14:42:35 -392.805457 21.816704 BFGS: 208 14:42:35 -395.183077 21.882545 BFGS: 209 14:42:35 -397.575570 21.937814 BFGS: 210 14:42:35 -399.935190 21.981600 BFGS: 211 14:42:35 -402.090199 22.006395 BFGS: 212 14:42:35 -403.645996 22.006646 BFGS: 213 14:42:35 -405.901305 21.991385 BFGS: 214 14:42:35 -407.752483 21.945568 BFGS: 215 14:42:35 -409.398697 21.874352 BFGS: 216 14:42:35 -411.018969 21.796185 BFGS: 217 14:42:35 -412.667879 21.711371 BFGS: 218 14:42:35 -414.355683 21.624568 BFGS: 219 14:42:35 -416.078330 21.515435 BFGS: 220 14:42:35 -417.858875 21.400554 BFGS: 221 14:42:36 -419.689789 21.285146 BFGS: 222 14:42:36 -421.562776 21.140762 BFGS: 223 14:42:36 -423.500479 21.009055 BFGS: 224 14:42:36 -425.497585 20.855385 BFGS: 225 14:42:36 -427.521501 20.658371 BFGS: 226 14:42:36 -429.531462 20.427459 BFGS: 227 14:42:36 -431.499021 20.187891 BFGS: 228 14:42:36 -433.427927 19.934631 BFGS: 229 14:42:36 -435.321800 19.670848 BFGS: 230 14:42:36 -437.181070 19.395108 BFGS: 231 14:42:36 -439.013781 19.109992 BFGS: 232 14:42:36 -440.820738 19.742745 BFGS: 233 14:42:36 -442.604402 21.176309 BFGS: 234 14:42:36 -444.366383 22.622581 BFGS: 235 14:42:37 -446.108716 24.080742 BFGS: 236 14:42:37 -447.836210 25.551475 BFGS: 237 14:42:37 -449.548640 27.038632 BFGS: 238 14:42:37 -451.245644 28.542002 BFGS: 239 14:42:37 -452.930206 30.053838 BFGS: 240 14:42:37 -454.605792 31.576407 BFGS: 241 14:42:37 -456.274022 33.108197 BFGS: 242 14:42:37 -457.935701 34.648374 BFGS: 243 14:42:37 -459.592045 36.197709 BFGS: 244 14:42:37 -461.244544 37.757062 BFGS: 245 14:42:37 -462.895072 39.332387 BFGS: 246 14:42:37 -464.538627 40.914541 BFGS: 247 14:42:37 -466.187124 42.538175 BFGS: 248 14:42:37 -467.838387 44.183505 BFGS: 249 14:42:37 -469.494063 45.859923 BFGS: 250 14:42:38 -471.176543 47.543182 BFGS: 251 14:42:38 -472.862005 49.268718 BFGS: 252 14:42:38 -474.556226 51.009207 BFGS: 253 14:42:38 -476.250538 52.801871 BFGS: 254 14:42:38 -477.947498 54.619171 BFGS: 255 14:42:38 -479.642161 56.481607 BFGS: 256 14:42:38 -481.327939 58.375916 BFGS: 257 14:42:38 -483.006325 60.297979 BFGS: 258 14:42:38 -484.671239 62.239207 BFGS: 259 14:42:38 -486.314470 64.186015 BFGS: 260 14:42:38 -487.933154 66.142834 BFGS: 261 14:42:38 -489.522147 68.095166 BFGS: 262 14:42:39 -491.076523 70.030319 BFGS: 263 14:42:39 -492.593913 71.939951 BFGS: 264 14:42:39 -494.064104 73.796537 BFGS: 265 14:42:39 -495.495267 75.605140 BFGS: 266 14:42:39 -496.883659 77.362814 BFGS: 267 14:42:39 -498.237884 79.077709 BFGS: 268 14:42:39 -499.552464 80.730025 BFGS: 269 14:42:39 -500.834993 82.322791 BFGS: 270 14:42:39 -502.064120 83.842543 BFGS: 271 14:42:40 -503.278826 85.322616 BFGS: 272 14:42:40 -504.468561 86.745917 BFGS: 273 14:42:40 -505.624837 88.113190 BFGS: 274 14:42:40 -506.768131 89.444621 BFGS: 275 14:42:40 -507.896053 90.733961 BFGS: 276 14:42:40 -509.010050 91.983613 BFGS: 277 14:42:40 -510.112837 93.197284 BFGS: 278 14:42:40 -511.207639 94.378626 BFGS: 279 14:42:41 -512.299784 95.519387 BFGS: 280 14:42:41 -513.381770 96.638814 BFGS: 281 14:42:41 -514.466110 97.740059 BFGS: 282 14:42:41 -515.537098 98.796870 BFGS: 283 14:42:41 -516.629169 99.859329 BFGS: 284 14:42:41 -517.716803 100.886012 BFGS: 285 14:42:41 -518.833566 101.921611 BFGS: 286 14:42:41 -519.979249 102.952833 BFGS: 287 14:42:41 -521.145998 103.965733 BFGS: 288 14:42:41 -522.340657 104.966742 BFGS: 289 14:42:41 -523.556371 105.943950 BFGS: 290 14:42:41 -524.798160 106.900109 BFGS: 291 14:42:41 -526.058889 107.819218 BFGS: 292 14:42:42 -527.342170 108.712285 BFGS: 293 14:42:42 -528.645881 109.570599 BFGS: 294 14:42:42 -529.967626 110.388564 BFGS: 295 14:42:42 -531.305261 111.162162 BFGS: 296 14:42:42 -532.657701 111.877935 BFGS: 297 14:42:42 -534.010266 112.547712 BFGS: 298 14:42:42 -535.380644 113.172649 BFGS: 299 14:42:43 -536.759039 113.757944 BFGS: 300 14:42:43 -538.156013 114.296585 BFGS: 301 14:42:43 -539.572327 114.791257 BFGS: 302 14:42:43 -541.009259 115.234827 BFGS: 303 14:42:43 -542.471110 115.636898 BFGS: 304 14:42:43 -543.943795 116.004267 BFGS: 305 14:42:43 -545.446607 116.345126 BFGS: 306 14:42:44 -546.998701 116.659345 BFGS: 307 14:42:44 -548.603883 116.945055 BFGS: 308 14:42:44 -550.288793 117.177404 BFGS: 309 14:42:44 -551.989822 117.337486 BFGS: 310 14:42:44 -553.617923 117.424136 BFGS: 311 14:42:44 -555.174566 117.407658 BFGS: 312 14:42:44 -556.685979 117.318367 BFGS: 313 14:42:45 -558.176304 117.150535 BFGS: 314 14:42:45 -559.655391 116.895380 BFGS: 315 14:42:45 -561.133955 116.553099 BFGS: 316 14:42:45 -562.619641 116.124920 BFGS: 317 14:42:45 -564.117035 115.614143 BFGS: 318 14:42:45 -565.621442 115.032514 BFGS: 319 14:42:45 -567.134730 114.384754 BFGS: 320 14:42:46 -568.648074 113.686524 BFGS: 321 14:42:46 -570.151055 112.961574 BFGS: 322 14:42:46 -571.636798 112.227182 BFGS: 323 14:42:46 -573.094501 111.504855 BFGS: 324 14:42:46 -574.535838 110.803789 BFGS: 325 14:42:47 -575.969760 110.120117 BFGS: 326 14:42:47 -577.403984 109.433004 BFGS: 327 14:42:47 -578.877264 108.753430 BFGS: 328 14:42:48 -580.510242 108.053324 BFGS: 329 14:42:48 -582.524605 107.251488 BFGS: 330 14:42:48 -584.615766 106.405210 BFGS: 331 14:42:48 -586.597584 105.571312 BFGS: 332 14:42:49 -588.509916 104.756366 BFGS: 333 14:42:49 -590.375160 103.942432 BFGS: 334 14:42:49 -592.214967 103.144264 BFGS: 335 14:42:50 -594.045110 102.333017 BFGS: 336 14:42:50 -595.923398 101.554140 BFGS: 337 14:42:50 -597.835512 100.757985 BFGS: 338 14:42:50 -599.805494 99.968289 BFGS: 339 14:42:51 -601.821772 99.182605 BFGS: 340 14:42:51 -603.891746 98.398463 BFGS: 341 14:42:51 -606.022174 97.623128 BFGS: 342 14:42:51 -608.224077 96.842804 BFGS: 343 14:42:51 -610.516126 96.047480 BFGS: 344 14:42:52 -612.886332 95.254106 BFGS: 345 14:42:52 -615.372352 94.444743 BFGS: 346 14:42:52 -617.948620 93.623115 BFGS: 347 14:42:52 -620.613659 92.786913 BFGS: 348 14:42:53 -623.408273 91.930537 BFGS: 349 14:42:53 -626.325947 91.054392 BFGS: 350 14:42:53 -629.405265 90.151428 BFGS: 351 14:42:53 -632.632340 89.219402 BFGS: 352 14:42:54 -636.040358 88.255517 BFGS: 353 14:42:54 -639.640144 87.254918 BFGS: 354 14:42:54 -643.465848 86.215012 BFGS: 355 14:42:55 -647.521193 85.141125 BFGS: 356 14:42:55 -651.437266 84.133202 BFGS: 357 14:42:55 -655.208283 83.191930 BFGS: 358 14:42:55 -658.825921 82.323284 BFGS: 359 14:42:56 -662.302734 81.499717 BFGS: 360 14:42:56 -665.639592 80.752892 BFGS: 361 14:42:56 -668.831598 80.074686 BFGS: 362 14:42:56 -671.862164 79.467467 BFGS: 363 14:42:57 -674.772946 78.930406 BFGS: 364 14:42:57 -677.562783 78.459768 BFGS: 365 14:42:58 -680.232318 78.062310 BFGS: 366 14:42:58 -682.770381 77.731141 BFGS: 367 14:42:58 -685.181712 77.470752 BFGS: 368 14:42:58 -687.466475 77.294428 BFGS: 369 14:42:59 -689.638161 77.183351 BFGS: 370 14:42:59 -691.659559 77.153952 BFGS: 371 14:42:59 -693.522437 77.224397 BFGS: 372 14:43:00 -695.275609 77.394225 BFGS: 373 14:43:00 -697.599334 77.520910 BFGS: 374 14:43:00 -700.706568 77.189866 BFGS: 375 14:43:00 -703.646053 76.843253 BFGS: 376 14:43:01 -706.719837 76.528955 BFGS: 377 14:43:01 -709.903601 76.230314 BFGS: 378 14:43:01 -712.976195 76.020757 BFGS: 379 14:43:01 -716.026317 75.886140 BFGS: 380 14:43:02 -719.036942 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96.111532 BFGS: 668 14:44:25 -1652.096964 102.920903 BFGS: 669 14:44:26 -1653.940728 108.916503 BFGS: 670 14:44:26 -1656.311150 113.946551 BFGS: 671 14:44:26 -1659.434115 117.784345 BFGS: 672 14:44:26 -1664.008036 119.738371 BFGS: 673 14:44:27 -1668.985145 118.840499 BFGS: 674 14:44:27 -1673.268120 116.023703 BFGS: 675 14:44:27 -1677.083441 112.874675 BFGS: 676 14:44:28 -1681.116898 109.762506 BFGS: 677 14:44:28 -1685.074432 106.471680 BFGS: 678 14:44:28 -1688.737943 103.722896 BFGS: 679 14:44:29 -1691.791476 101.024015 BFGS: 680 14:44:29 -1693.969097 99.187526 BFGS: 681 14:44:29 -1695.381588 98.041251 BFGS: 682 14:44:30 -1696.405334 98.309488 BFGS: 683 14:44:30 -1697.371599 99.876450 BFGS: 684 14:44:30 -1698.902467 104.305551 BFGS: 685 14:44:30 -1701.252904 112.064597 BFGS: 686 14:44:31 -1704.034554 121.507783 BFGS: 687 14:44:31 -1706.572725 128.388993 BFGS: 688 14:44:31 -1708.305865 131.088466 BFGS: 689 14:44:32 -1709.413768 128.207583 BFGS: 690 14:44:32 -1710.109746 123.501694 BFGS: 691 14:44:32 -1710.872276 118.829038 BFGS: 692 14:44:32 -1711.418019 116.493513 BFGS: 693 14:44:33 -1712.494902 113.744119 BFGS: 694 14:44:33 -1714.249038 111.029009 BFGS: 695 14:44:33 -1717.124926 107.998080 BFGS: 696 14:44:34 -1721.590051 103.795558 BFGS: 697 14:44:34 -1727.995417 97.639527 BFGS: 698 14:44:34 -1733.614885 91.756808 BFGS: 699 14:44:35 -1739.012092 85.673623 BFGS: 700 14:44:35 -1744.317374 79.212564 BFGS: 701 14:44:35 -1749.512503 72.349835 BFGS: 702 14:44:36 -1754.594793 64.923293 BFGS: 703 14:44:36 -1759.473765 56.926479 BFGS: 704 14:44:36 -1764.122090 48.110712 BFGS: 705 14:44:36 -1768.379126 38.490714 BFGS: 706 14:44:37 -1772.230648 27.455809 BFGS: 707 14:44:37 -1775.284786 15.415395 BFGS: 708 14:44:37 -1777.492108 18.925647 BFGS: 709 14:44:38 -1777.784860 22.057661 BFGS: 710 14:44:38 -1777.999246 20.616599 BFGS: 711 14:44:38 -1778.050748 19.164748 BFGS: 712 14:44:39 -1778.077860 18.320436 BFGS: 713 14:44:39 -1778.089579 17.861922 BFGS: 714 14:44:39 -1778.095283 17.519302 BFGS: 715 14:44:40 -1778.097297 17.460393 BFGS: 716 14:44:40 -1778.100093 17.395313 BFGS: 717 14:44:40 -1778.101216 17.399534 BFGS: 718 14:44:41 -1778.105032 17.438846 BFGS: 719 14:44:41 -1778.110786 17.447140 BFGS: 720 14:44:41 -1778.124672 17.441844 BFGS: 721 14:44:42 -1778.155036 17.301336 BFGS: 722 14:44:42 -1778.229225 17.003492 BFGS: 723 14:44:42 -1778.409615 16.205603 BFGS: 724 14:44:43 -1778.839980 14.729736 BFGS: 725 14:44:43 -1779.833015 11.891386 BFGS: 726 14:44:43 -1781.811519 9.517327 BFGS: 727 14:44:44 -1784.385129 8.035994 BFGS: 728 14:44:44 -1786.576673 6.659093 BFGS: 729 14:44:45 -1787.615111 3.812863 BFGS: 730 14:44:45 -1787.808072 3.027546 BFGS: 731 14:44:45 -1787.825442 2.878426 BFGS: 732 14:44:46 -1787.828110 2.819632 BFGS: 733 14:44:46 -1787.829220 2.816981 BFGS: 734 14:44:46 -1787.829803 2.821937 BFGS: 735 14:44:47 -1787.829841 2.828814 BFGS: 736 14:44:47 -1787.830047 2.863260 BFGS: 737 14:44:47 -1787.830351 2.895572 BFGS: 738 14:44:48 -1787.831361 2.963092 BFGS: 739 14:44:48 -1787.833767 3.057884 BFGS: 740 14:44:49 -1787.840179 3.198082 BFGS: 741 14:44:49 -1787.856113 3.376230 BFGS: 742 14:44:49 -1787.893954 3.454274 BFGS: 743 14:44:50 -1787.970105 3.215812 BFGS: 744 14:44:50 -1788.079471 2.249734 BFGS: 745 14:44:50 -1788.162848 1.101143 BFGS: 746 14:44:51 -1788.190285 0.293683 BFGS: 747 14:44:51 -1788.192810 0.034738 BFGS: 748 14:44:51 -1788.192869 0.006744 BFGS: 749 14:44:52 -1788.192870 0.002272 BFGS: 750 14:44:52 -1788.192870 0.001019 BFGS: 751 14:44:52 -1788.192870 0.000136 BFGS: 752 14:44:53 -1788.192870 0.000014 BFGS: 753 14:44:53 -1788.192870 0.000003 BFGS: 754 14:44:54 -1788.192870 0.000001 BFGS: 755 14:44:54 -1788.192870 0.000000 BFGS: 756 14:44:54 -1788.192870 0.000000 BFGS: 757 14:44:55 -1788.192870 0.000000 BFGS: 758 14:44:55 -1788.192870 0.000000 Minimization converged after 758 steps. Maximum force component: 8.041693979033751e-09 eV/Angstrom Maximum stress component: 2.1162124234762196e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.25000000e-01 3.99715664e-12 1.76689028e-01] [8.75000000e-01 1.00000000e+00 6.76689028e-01] [8.75000000e-01 3.99735895e-12 3.23310972e-01] [6.25000000e-01 1.00000000e+00 8.23310972e-01] [3.75000000e-01 1.00000000e+00 8.23310972e-01] [1.25000000e-01 3.99712625e-12 3.23310972e-01] [1.25000000e-01 1.00000000e+00 6.76689028e-01] [3.75000000e-01 3.99707503e-12 1.76689028e-01] [8.75000000e-01 2.03481676e-12 1.76689028e-01] [6.25000000e-01 1.00000000e+00 6.76689028e-01] [6.25000000e-01 2.03459471e-12 3.23310972e-01] [8.75000000e-01 1.00000000e+00 8.23310972e-01] [1.25000000e-01 1.00000000e+00 8.23310972e-01] [3.75000000e-01 2.03459471e-12 3.23310972e-01] [3.75000000e-01 1.00000000e+00 6.76689028e-01] [1.25000000e-01 2.03415063e-12 1.76689028e-01] [0.00000000e+00 1.00000000e+00 1.02298774e-16] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 1.00000000e+00 1.02298774e-16] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [7.50000000e-01 1.00000000e+00 1.02298774e-16] [7.50000000e-01 1.00000000e+00 5.00000000e-01] [2.50000000e-01 1.00000000e+00 1.02298774e-16] [2.50000000e-01 1.00000000e+00 5.00000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[5.312509876159914, -1.2567215337279958e-34, 0.0], [7.646056431986414e-35, 1.3735022969612736, 0.0], [0.0, 0.0, 4.629512585101724]]) forces = [[ 3.57902429e-09 -3.30480194e-09 7.69708283e-10] [-3.57902429e-09 3.30480194e-09 7.69708283e-10] [-3.57902429e-09 -3.30480194e-09 -7.69708283e-10] [ 3.57902429e-09 3.30480194e-09 -7.69708283e-10] [-3.57902429e-09 3.30480194e-09 -7.69708283e-10] [ 3.57902429e-09 -3.30480194e-09 -7.69708283e-10] [ 3.57902429e-09 3.30480194e-09 7.69708283e-10] [-3.57902429e-09 -3.30480194e-09 7.69708283e-10] [ 7.65475354e-10 -6.01713185e-10 2.23977864e-09] [-7.65475354e-10 6.01713185e-10 2.23977864e-09] [-7.65475354e-10 -6.01713185e-10 -2.23977864e-09] [ 7.65475354e-10 6.01713185e-10 -2.23977864e-09] [-7.65475354e-10 6.01713185e-10 -2.23977864e-09] [ 7.65475354e-10 -6.01713185e-10 -2.23977864e-09] [ 7.65475354e-10 6.01713185e-10 2.23977864e-09] [-7.65475354e-10 -6.01713185e-10 2.23977864e-09] [ 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] [-8.04169398e-09 1.90233434e-43 1.16865328e-28] [ 8.04169398e-09 -1.90233434e-43 0.00000000e+00] [ 8.04169398e-09 -1.90233434e-43 -1.16865328e-28] [-8.04169398e-09 1.90233434e-43 0.00000000e+00] [ 2.29405894e-43 4.12094163e-09 0.00000000e+00] [-2.29405894e-43 -4.12094163e-09 8.76489957e-29] [-2.29405894e-43 -4.12094163e-09 2.26426572e-28] [ 2.29405894e-43 4.12094163e-09 0.00000000e+00] [ 7.28579670e-45 1.30878690e-10 -4.02677476e-09] [-7.28579670e-45 -1.30878690e-10 -4.02677476e-09] [ 7.28579670e-45 1.30878690e-10 4.02677476e-09] [-7.28579670e-45 -1.30878690e-10 4.02677476e-09]] stress = [ 3.64100989e-10 2.11621242e-09 3.26558115e-10 0.00000000e+00 0.00000000e+00 -1.23943237e-44] energy per atom = -55.8810271936954 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.70809198 0.22747052 0.3296366 ] [0.66950361 0.95135091 0.20782446] [0. 0. 0. ] [0.5 0. 0. ] [0.87776534 0. 0. ] [0.25 0.09302556 0.25 ] [0. 0.11100877 0.61177555]] spacegroup = 53 cell = [[9.7071, 0, 0], [0, 3.9572, 0], [0, 0, 9.8701]] ========================================= Step Time Energy fmax BFGS: 0 14:44:59 91.742848 560.737594 BFGS: 1 14:44:59 -69.349954 279.431079 BFGS: 2 14:44:59 -104.358023 257.128502 BFGS: 3 14:44:59 -126.616318 205.792852 BFGS: 4 14:45:00 -158.389080 101.810768 BFGS: 5 14:45:00 -178.417872 73.339923 BFGS: 6 14:45:00 -187.560102 49.510221 BFGS: 7 14:45:00 -192.426169 36.416157 BFGS: 8 14:45:00 -195.708694 29.813314 BFGS: 9 14:45:00 -198.180478 25.123720 BFGS: 10 14:45:00 -200.138225 20.797145 BFGS: 11 14:45:00 -201.727502 16.428660 BFGS: 12 14:45:00 -203.054129 11.742747 BFGS: 13 14:45:00 -204.018837 7.739045 BFGS: 14 14:45:00 -204.726491 4.906304 BFGS: 15 14:45:00 -205.333540 4.980065 BFGS: 16 14:45:00 -205.889112 5.468479 BFGS: 17 14:45:00 -206.412639 5.760271 BFGS: 18 14:45:01 -206.912711 5.944458 BFGS: 19 14:45:01 -207.396486 6.069905 BFGS: 20 14:45:01 -207.869114 6.162733 BFGS: 21 14:45:01 -208.334470 6.237250 BFGS: 22 14:45:01 -208.795492 6.301311 BFGS: 23 14:45:01 -209.254338 6.359041 BFGS: 24 14:45:01 -209.712601 6.412255 BFGS: 25 14:45:01 -210.170609 6.460721 BFGS: 26 14:45:01 -210.627345 6.503039 BFGS: 27 14:45:01 -211.082468 6.720295 BFGS: 28 14:45:01 -211.535711 7.168313 BFGS: 29 14:45:01 -211.986872 7.599302 BFGS: 30 14:45:01 -212.435816 8.013686 BFGS: 31 14:45:02 -212.882472 8.411541 BFGS: 32 14:45:02 -213.327124 8.792707 BFGS: 33 14:45:02 -213.769009 9.156054 BFGS: 34 14:45:02 -214.208917 9.502034 BFGS: 35 14:45:02 -214.647192 9.830200 BFGS: 36 14:45:02 -215.084813 10.126749 BFGS: 37 14:45:02 -215.520428 10.409987 BFGS: 38 14:45:02 -215.954814 10.680998 BFGS: 39 14:45:03 -216.387692 10.932400 BFGS: 40 14:45:03 -216.819114 11.164258 BFGS: 41 14:45:03 -217.249166 11.376698 BFGS: 42 14:45:03 -217.678052 11.569913 BFGS: 43 14:45:03 -218.105742 11.743704 BFGS: 44 14:45:03 -218.532724 11.898991 BFGS: 45 14:45:03 -218.958986 12.036208 BFGS: 46 14:45:04 -219.385135 12.155944 BFGS: 47 14:45:04 -219.810899 12.258807 BFGS: 48 14:45:04 -220.235624 12.345423 BFGS: 49 14:45:04 -220.659233 12.416502 BFGS: 50 14:45:04 -221.081844 12.472766 BFGS: 51 14:45:04 -221.503856 12.514920 BFGS: 52 14:45:04 -221.928386 12.627436 BFGS: 53 14:45:04 -222.354127 12.856920 BFGS: 54 14:45:04 -222.782607 13.084130 BFGS: 55 14:45:05 -223.216771 13.306235 BFGS: 56 14:45:05 -223.658557 13.530588 BFGS: 57 14:45:05 -224.110435 13.746589 BFGS: 58 14:45:05 -224.576765 13.959978 BFGS: 59 14:45:05 -225.062306 14.171378 BFGS: 60 14:45:05 -225.572401 14.381690 BFGS: 61 14:45:05 -226.115119 14.591225 BFGS: 62 14:45:05 -226.699832 14.797574 BFGS: 63 14:45:06 -227.339242 15.007735 BFGS: 64 14:45:06 -228.048425 15.217953 BFGS: 65 14:45:06 -228.847922 15.427118 BFGS: 66 14:45:06 -229.764190 15.632307 BFGS: 67 14:45:06 -230.831006 15.827454 BFGS: 68 14:45:06 -232.086315 16.001514 BFGS: 69 14:45:06 -233.570525 16.134979 BFGS: 70 14:45:06 -235.315233 16.199125 BFGS: 71 14:45:07 -237.312376 16.144640 BFGS: 72 14:45:07 -239.487572 15.892071 BFGS: 73 14:45:07 -241.694677 15.360869 BFGS: 74 14:45:07 -243.696505 14.539350 BFGS: 75 14:45:07 -245.121596 13.727132 BFGS: 76 14:45:07 -246.190051 13.098346 BFGS: 77 14:45:07 -247.081772 12.661024 BFGS: 78 14:45:08 -247.875998 12.362430 BFGS: 79 14:45:08 -248.603015 12.157056 BFGS: 80 14:45:08 -249.278108 12.147028 BFGS: 81 14:45:08 -249.913227 12.145716 BFGS: 82 14:45:08 -250.517720 12.148027 BFGS: 83 14:45:08 -251.097319 12.156352 BFGS: 84 14:45:08 -251.658101 12.169342 BFGS: 85 14:45:08 -252.204562 12.186210 BFGS: 86 14:45:08 -252.740240 12.206238 BFGS: 87 14:45:09 -253.267973 12.228652 BFGS: 88 14:45:09 -253.790055 12.252576 BFGS: 89 14:45:09 -254.308346 12.276964 BFGS: 90 14:45:09 -254.824354 12.300517 BFGS: 91 14:45:09 -255.339299 12.321506 BFGS: 92 14:45:09 -255.854732 12.343129 BFGS: 93 14:45:09 -256.370680 12.354673 BFGS: 94 14:45:09 -256.886014 12.359784 BFGS: 95 14:45:09 -257.400783 12.358426 BFGS: 96 14:45:10 -257.914981 12.350329 BFGS: 97 14:45:10 -258.428568 12.335176 BFGS: 98 14:45:10 -258.941488 12.312641 BFGS: 99 14:45:10 -259.453667 12.282405 BFGS: 100 14:45:10 -259.965024 12.244165 BFGS: 101 14:45:10 -260.475472 12.197634 BFGS: 102 14:45:10 -260.984919 12.142546 BFGS: 103 14:45:10 -261.493566 12.084055 BFGS: 104 14:45:10 -262.000762 12.010000 BFGS: 105 14:45:11 -262.506607 11.928018 BFGS: 106 14:45:11 -263.011190 11.836564 BFGS: 107 14:45:11 -263.514352 11.735899 BFGS: 108 14:45:11 -264.016064 11.625806 BFGS: 109 14:45:11 -264.516274 11.506386 BFGS: 110 14:45:11 -265.014968 11.525532 BFGS: 111 14:45:11 -265.512467 12.385703 BFGS: 112 14:45:11 -266.009026 13.252667 BFGS: 113 14:45:11 -266.504376 14.122940 BFGS: 114 14:45:12 -266.998088 14.999452 BFGS: 115 14:45:12 -267.490388 15.875423 BFGS: 116 14:45:12 -267.980951 16.754038 BFGS: 117 14:45:12 -268.470643 17.625170 BFGS: 118 14:45:12 -268.959613 18.495399 BFGS: 119 14:45:12 -269.447816 19.357440 BFGS: 120 14:45:12 -269.935554 20.214010 BFGS: 121 14:45:12 -270.422911 21.059830 BFGS: 122 14:45:12 -270.910200 21.896275 BFGS: 123 14:45:12 -271.397558 22.719209 BFGS: 124 14:45:12 -271.885302 23.529415 BFGS: 125 14:45:12 -272.373722 24.326736 BFGS: 126 14:45:12 -272.863253 25.114962 BFGS: 127 14:45:12 -273.352924 25.870568 BFGS: 128 14:45:12 -273.844772 26.629028 BFGS: 129 14:45:12 -274.337674 27.341194 BFGS: 130 14:45:12 -274.835149 28.052979 BFGS: 131 14:45:12 -275.332815 28.732191 BFGS: 132 14:45:12 -275.832741 29.397205 BFGS: 133 14:45:12 -276.333955 30.037028 BFGS: 134 14:45:12 -276.837477 30.657661 BFGS: 135 14:45:12 -277.342735 31.264785 BFGS: 136 14:45:12 -277.850420 31.842381 BFGS: 137 14:45:12 -278.359510 32.399797 BFGS: 138 14:45:12 -278.870105 32.937943 BFGS: 139 14:45:12 -279.381772 33.458413 BFGS: 140 14:45:13 -279.894172 33.963599 BFGS: 141 14:45:13 -280.406718 34.457474 BFGS: 142 14:45:13 -280.919109 34.942312 BFGS: 143 14:45:13 -281.430569 35.420341 BFGS: 144 14:45:13 -281.940932 35.890940 BFGS: 145 14:45:13 -282.450123 36.353604 BFGS: 146 14:45:13 -282.958138 36.807692 BFGS: 147 14:45:13 -283.465007 37.252692 BFGS: 148 14:45:13 -283.971130 37.703701 BFGS: 149 14:45:13 -284.476237 38.132776 BFGS: 150 14:45:13 -284.981178 38.546182 BFGS: 151 14:45:13 -285.485005 38.953027 BFGS: 152 14:45:13 -285.988087 39.350433 BFGS: 153 14:45:13 -286.490413 39.739938 BFGS: 154 14:45:13 -286.992171 40.120984 BFGS: 155 14:45:13 -287.493439 40.494313 BFGS: 156 14:45:13 -287.994343 40.860092 BFGS: 157 14:45:13 -288.494972 41.218926 BFGS: 158 14:45:13 -288.995421 41.571258 BFGS: 159 14:45:13 -289.495845 41.926587 BFGS: 160 14:45:13 -289.995890 42.261351 BFGS: 161 14:45:13 -290.496581 42.577959 BFGS: 162 14:45:13 -290.996649 42.889022 BFGS: 163 14:45:13 -291.495963 43.203531 BFGS: 164 14:45:13 -291.996072 43.510874 BFGS: 165 14:45:13 -292.496488 43.809749 BFGS: 166 14:45:13 -292.995913 44.118521 BFGS: 167 14:45:13 -293.495939 44.417563 BFGS: 168 14:45:13 -293.995560 44.722597 BFGS: 169 14:45:13 -294.495757 45.022540 BFGS: 170 14:45:14 -294.995983 45.327257 BFGS: 171 14:45:14 -295.496875 45.630508 BFGS: 172 14:45:14 -295.998133 45.938888 BFGS: 173 14:45:14 -296.500189 46.248971 BFGS: 174 14:45:14 -297.002878 46.565443 BFGS: 175 14:45:14 -297.506496 46.886561 BFGS: 176 14:45:14 -298.010947 47.215807 BFGS: 177 14:45:14 -298.516854 47.543909 BFGS: 178 14:45:14 -299.025101 47.893938 BFGS: 179 14:45:14 -299.534821 48.251757 BFGS: 180 14:45:14 -300.045960 48.621911 BFGS: 181 14:45:14 -300.559659 49.005071 BFGS: 182 14:45:14 -301.081413 49.416209 BFGS: 183 14:45:14 -301.613996 49.859139 BFGS: 184 14:45:14 -302.160499 50.308937 BFGS: 185 14:45:14 -302.717330 50.786696 BFGS: 186 14:45:14 -303.290832 51.247858 BFGS: 187 14:45:14 -303.875684 51.743697 BFGS: 188 14:45:14 -304.481717 52.205137 BFGS: 189 14:45:14 -305.096919 52.730426 BFGS: 190 14:45:14 -305.748893 53.136168 BFGS: 191 14:45:14 -306.432417 53.156852 BFGS: 192 14:45:14 -307.105507 53.739959 BFGS: 193 14:45:14 -307.807067 54.198518 BFGS: 194 14:45:14 -308.518543 54.795632 BFGS: 195 14:45:14 -309.311214 54.949852 BFGS: 196 14:45:14 -310.076265 55.398642 BFGS: 197 14:45:15 -310.854955 55.968814 BFGS: 198 14:45:15 -311.654543 56.511209 BFGS: 199 14:45:15 -312.474827 57.052162 BFGS: 200 14:45:15 -313.317185 57.589886 BFGS: 201 14:45:15 -314.183033 58.121666 BFGS: 202 14:45:15 -315.074036 58.643441 BFGS: 203 14:45:15 -315.992174 59.150173 BFGS: 204 14:45:15 -316.939818 59.635757 BFGS: 205 14:45:15 -317.919807 60.092862 BFGS: 206 14:45:15 -318.935529 60.512727 BFGS: 207 14:45:15 -319.990994 60.884953 BFGS: 208 14:45:15 -321.091850 61.182312 BFGS: 209 14:45:15 -322.223526 61.424256 BFGS: 210 14:45:15 -323.353463 61.566873 BFGS: 211 14:45:15 -324.484158 61.610094 BFGS: 212 14:45:15 -325.618835 61.548934 BFGS: 213 14:45:15 -326.761376 61.380166 BFGS: 214 14:45:15 -327.916105 61.101756 BFGS: 215 14:45:15 -329.087647 60.712835 BFGS: 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66.416145 BFGS: 556 14:46:01 -1106.891183 66.616100 BFGS: 557 14:46:01 -1111.063273 66.797561 BFGS: 558 14:46:01 -1115.178132 66.980924 BFGS: 559 14:46:01 -1119.235429 67.166349 BFGS: 560 14:46:02 -1123.236152 67.351457 BFGS: 561 14:46:02 -1127.163979 67.536934 BFGS: 562 14:46:02 -1131.021197 67.714876 BFGS: 563 14:46:02 -1134.800886 67.898850 BFGS: 564 14:46:02 -1138.493250 68.085382 BFGS: 565 14:46:02 -1142.095792 68.261514 BFGS: 566 14:46:03 -1145.610517 68.448460 BFGS: 567 14:46:03 -1149.049161 68.607905 BFGS: 568 14:46:03 -1152.426097 68.738934 BFGS: 569 14:46:03 -1155.731637 68.867165 BFGS: 570 14:46:03 -1158.994169 68.959177 BFGS: 571 14:46:04 -1162.219051 69.015941 BFGS: 572 14:46:04 -1165.388860 69.057372 BFGS: 573 14:46:04 -1168.544099 69.041467 BFGS: 574 14:46:04 -1171.683623 68.984272 BFGS: 575 14:46:04 -1174.816103 68.878702 BFGS: 576 14:46:04 -1177.941392 68.733150 BFGS: 577 14:46:05 -1181.082853 68.524023 BFGS: 578 14:46:05 -1184.234622 68.267691 BFGS: 579 14:46:05 -1187.411621 67.956740 BFGS: 580 14:46:05 -1190.614111 67.584356 BFGS: 581 14:46:05 -1193.852471 67.150316 BFGS: 582 14:46:06 -1197.137813 66.648653 BFGS: 583 14:46:06 -1200.461246 66.085604 BFGS: 584 14:46:06 -1203.838977 65.440953 BFGS: 585 14:46:06 -1207.269145 64.732710 BFGS: 586 14:46:07 -1210.745838 63.954711 BFGS: 587 14:46:07 -1214.238942 63.136454 BFGS: 588 14:46:07 -1217.786664 62.233480 BFGS: 589 14:46:07 -1221.388863 61.252441 BFGS: 590 14:46:07 -1225.022404 60.206585 BFGS: 591 14:46:08 -1228.679758 59.099566 BFGS: 592 14:46:08 -1232.352735 57.937126 BFGS: 593 14:46:08 -1236.012357 56.743163 BFGS: 594 14:46:08 -1239.681807 55.493403 BFGS: 595 14:46:08 -1243.326927 54.249739 BFGS: 596 14:46:08 -1246.940576 52.945229 BFGS: 597 14:46:09 -1250.507904 51.640544 BFGS: 598 14:46:09 -1254.023934 50.318894 BFGS: 599 14:46:09 -1257.476217 49.011022 BFGS: 600 14:46:09 -1260.862709 47.704929 BFGS: 601 14:46:09 -1264.169460 46.415878 BFGS: 602 14:46:09 -1267.381984 45.164937 BFGS: 603 14:46:10 -1270.515886 43.957760 BFGS: 604 14:46:10 -1273.574513 42.836973 BFGS: 605 14:46:10 -1276.543709 43.398988 BFGS: 606 14:46:10 -1279.452324 44.883585 BFGS: 607 14:46:10 -1282.297334 46.491203 BFGS: 608 14:46:10 -1285.093858 48.225878 BFGS: 609 14:46:11 -1287.894836 50.089733 BFGS: 610 14:46:11 -1290.712107 52.505693 BFGS: 611 14:46:11 -1293.431977 56.626785 BFGS: 612 14:46:11 -1296.032055 60.569594 BFGS: 613 14:46:12 -1298.580220 64.321912 BFGS: 614 14:46:12 -1301.131128 67.865161 BFGS: 615 14:46:12 -1303.732415 71.183737 BFGS: 616 14:46:12 -1306.419923 74.256691 BFGS: 617 14:46:13 -1309.222161 77.085507 BFGS: 618 14:46:13 -1312.162755 79.655268 BFGS: 619 14:46:13 -1315.258621 81.975356 BFGS: 620 14:46:13 -1318.525812 84.018677 BFGS: 621 14:46:14 -1321.980958 85.808715 BFGS: 622 14:46:14 -1325.629470 87.298099 BFGS: 623 14:46:14 -1329.484843 88.543627 BFGS: 624 14:46:14 -1333.560956 89.449901 BFGS: 625 14:46:14 -1337.867375 90.139694 BFGS: 626 14:46:15 -1342.406973 90.419931 BFGS: 627 14:46:15 -1347.186829 90.596619 BFGS: 628 14:46:15 -1352.211731 90.199170 BFGS: 629 14:46:15 -1357.486616 90.410173 BFGS: 630 14:46:16 -1362.998489 91.925213 BFGS: 631 14:46:16 -1368.757915 92.618569 BFGS: 632 14:46:16 -1374.715023 93.968795 BFGS: 633 14:46:16 -1380.897864 94.288503 BFGS: 634 14:46:17 -1387.293054 95.126378 BFGS: 635 14:46:17 -1393.931096 95.301315 BFGS: 636 14:46:17 -1400.763977 95.599931 BFGS: 637 14:46:17 -1407.793745 95.576452 BFGS: 638 14:46:18 -1415.021636 95.472798 BFGS: 639 14:46:18 -1422.388059 95.211725 BFGS: 640 14:46:18 -1429.906035 94.849955 BFGS: 641 14:46:18 -1437.559625 94.345106 BFGS: 642 14:46:18 -1445.332536 93.734275 BFGS: 643 14:46:19 -1453.193749 93.025674 BFGS: 644 14:46:19 -1461.167067 92.175334 BFGS: 645 14:46:19 -1469.214473 91.213642 BFGS: 646 14:46:20 -1477.332730 90.101546 BFGS: 647 14:46:20 -1485.500109 88.886689 BFGS: 648 14:46:20 -1493.721465 87.499504 BFGS: 649 14:46:21 -1501.803588 86.051621 BFGS: 650 14:46:21 -1509.632940 84.404050 BFGS: 651 14:46:21 -1517.295658 83.977034 BFGS: 652 14:46:21 -1524.750718 84.477283 BFGS: 653 14:46:22 -1532.033665 84.773692 BFGS: 654 14:46:22 -1539.127747 84.824145 BFGS: 655 14:46:22 -1546.063482 84.624429 BFGS: 656 14:46:23 -1552.831488 84.169432 BFGS: 657 14:46:23 -1559.452264 83.451137 BFGS: 658 14:46:23 -1565.903905 82.469859 BFGS: 659 14:46:23 -1572.178484 81.239756 BFGS: 660 14:46:23 -1578.307327 79.766996 BFGS: 661 14:46:24 -1584.299975 78.067348 BFGS: 662 14:46:24 -1590.145902 76.168336 BFGS: 663 14:46:24 -1595.855483 74.094203 BFGS: 664 14:46:25 -1601.439948 71.871659 BFGS: 665 14:46:25 -1606.914317 69.522815 BFGS: 666 14:46:25 -1612.294999 67.089199 BFGS: 667 14:46:25 -1617.599003 64.603876 BFGS: 668 14:46:26 -1622.839725 62.074530 BFGS: 669 14:46:26 -1628.034692 59.553642 BFGS: 670 14:46:26 -1633.163927 57.023885 BFGS: 671 14:46:26 -1638.240486 54.521868 BFGS: 672 14:46:27 -1643.254805 52.062266 BFGS: 673 14:46:27 -1648.184211 49.672854 BFGS: 674 14:46:27 -1653.002592 47.340245 BFGS: 675 14:46:28 -1657.700225 45.069496 BFGS: 676 14:46:28 -1662.232977 42.864072 BFGS: 677 14:46:28 -1666.562977 44.499805 BFGS: 678 14:46:28 -1670.689042 46.370720 BFGS: 679 14:46:29 -1674.582595 48.257417 BFGS: 680 14:46:29 -1678.220791 50.160137 BFGS: 681 14:46:29 -1681.606427 52.042137 BFGS: 682 14:46:29 -1684.744666 53.898908 BFGS: 683 14:46:29 -1687.647621 55.733382 BFGS: 684 14:46:30 -1690.331693 57.482149 BFGS: 685 14:46:30 -1692.834075 59.167240 BFGS: 686 14:46:30 -1695.191940 60.678272 BFGS: 687 14:46:30 -1697.470257 62.001254 BFGS: 688 14:46:31 -1699.723088 63.005764 BFGS: 689 14:46:31 -1702.023970 63.660009 BFGS: 690 14:46:31 -1704.462086 63.699643 BFGS: 691 14:46:31 -1707.141071 63.025471 BFGS: 692 14:46:32 -1709.648945 61.543779 BFGS: 693 14:46:32 -1712.021348 59.599986 BFGS: 694 14:46:32 -1714.411120 57.361083 BFGS: 695 14:46:33 -1716.867003 54.989457 BFGS: 696 14:46:33 -1719.383632 52.726448 BFGS: 697 14:46:33 -1721.934273 50.782598 BFGS: 698 14:46:33 -1724.489019 49.403875 BFGS: 699 14:46:34 -1727.035431 48.741005 BFGS: 700 14:46:34 -1729.582177 48.922126 BFGS: 701 14:46:34 -1732.202441 49.707699 BFGS: 702 14:46:34 -1734.925104 51.092822 BFGS: 703 14:46:35 -1737.759318 52.671170 BFGS: 704 14:46:35 -1740.036143 53.761845 BFGS: 705 14:46:35 -1741.966561 54.329339 BFGS: 706 14:46:36 -1743.644707 54.478895 BFGS: 707 14:46:36 -1745.106855 54.306444 BFGS: 708 14:46:36 -1746.366118 53.969057 BFGS: 709 14:46:37 -1747.405504 53.458365 BFGS: 710 14:46:37 -1748.206221 52.994284 BFGS: 711 14:46:37 -1748.745482 52.479824 BFGS: 712 14:46:38 -1748.995680 52.246824 BFGS: 713 14:46:38 -1749.113283 52.188607 BFGS: 714 14:46:38 -1749.321875 52.240425 BFGS: 715 14:46:39 -1749.607144 52.033736 BFGS: 716 14:46:39 -1750.325404 51.419900 BFGS: 717 14:46:39 -1751.608564 49.091561 BFGS: 718 14:46:39 -1753.607361 44.141291 BFGS: 719 14:46:40 -1755.445537 38.027155 BFGS: 720 14:46:40 -1756.363761 36.432452 BFGS: 721 14:46:40 -1756.786765 39.647858 BFGS: 722 14:46:41 -1757.237125 40.328722 BFGS: 723 14:46:41 -1758.105473 39.307185 BFGS: 724 14:46:41 -1760.065734 38.153527 BFGS: 725 14:46:42 -1764.194412 34.826499 BFGS: 726 14:46:42 -1769.997117 26.181918 BFGS: 727 14:46:42 -1773.994438 24.035944 BFGS: 728 14:46:42 -1775.728590 24.155869 BFGS: 729 14:46:43 -1776.679732 23.844480 BFGS: 730 14:46:43 -1777.012717 25.775851 BFGS: 731 14:46:43 -1777.198340 26.546344 BFGS: 732 14:46:43 -1777.390632 26.422040 BFGS: 733 14:46:44 -1777.585762 25.217322 BFGS: 734 14:46:44 -1777.903178 22.750685 BFGS: 735 14:46:44 -1778.430070 19.197137 BFGS: 736 14:46:44 -1779.320059 16.433754 BFGS: 737 14:46:45 -1780.531566 14.285622 BFGS: 738 14:46:45 -1782.210600 11.219175 BFGS: 739 14:46:45 -1782.942957 12.584382 BFGS: 740 14:46:46 -1783.180707 13.951497 BFGS: 741 14:46:46 -1783.213744 14.822118 BFGS: 742 14:46:46 -1783.230014 15.374035 BFGS: 743 14:46:47 -1783.231044 15.654582 BFGS: 744 14:46:47 -1783.234315 15.870398 BFGS: 745 14:46:47 -1783.239767 16.044640 BFGS: 746 14:46:47 -1783.255361 16.262968 BFGS: 747 14:46:48 -1783.294061 16.536744 BFGS: 748 14:46:48 -1783.396547 16.898309 BFGS: 749 14:46:48 -1783.659044 17.283599 BFGS: 750 14:46:48 -1784.313534 17.927704 BFGS: 751 14:46:49 -1785.650911 21.879360 BFGS: 752 14:46:49 -1787.958678 22.793394 BFGS: 753 14:46:49 -1790.426535 17.667649 BFGS: 754 14:46:50 -1792.069502 10.063510 BFGS: 755 14:46:50 -1792.788682 3.679642 BFGS: 756 14:46:50 -1792.940271 0.862446 BFGS: 757 14:46:51 -1792.941622 0.899805 BFGS: 758 14:46:51 -1792.941746 0.857842 BFGS: 759 14:46:51 -1792.941768 0.845201 BFGS: 760 14:46:52 -1792.941780 0.838907 BFGS: 761 14:46:52 -1792.941785 0.837417 BFGS: 762 14:46:52 -1792.941788 0.836105 BFGS: 763 14:46:52 -1792.941789 0.835272 BFGS: 764 14:46:53 -1792.941789 0.833625 BFGS: 765 14:46:53 -1792.941790 0.833208 BFGS: 766 14:46:53 -1792.941790 0.831653 BFGS: 767 14:46:54 -1792.941790 0.830241 BFGS: 768 14:46:54 -1792.941792 0.827237 BFGS: 769 14:46:54 -1792.941796 0.822689 BFGS: 770 14:46:55 -1792.941808 0.814867 BFGS: 771 14:46:55 -1792.941837 0.801979 BFGS: 772 14:46:55 -1792.941914 0.780116 BFGS: 773 14:46:56 -1792.942114 0.742763 BFGS: 774 14:46:56 -1792.942628 0.677890 BFGS: 775 14:46:56 -1792.943912 0.565489 BFGS: 776 14:46:57 -1792.946890 0.444196 BFGS: 777 14:46:57 -1792.952699 0.571625 BFGS: 778 14:46:57 -1792.960429 0.553474 BFGS: 779 14:46:58 -1792.965658 0.290246 BFGS: 780 14:46:58 -1792.967044 0.072480 BFGS: 781 14:46:58 -1792.967146 0.024543 BFGS: 782 14:46:59 -1792.967151 0.002170 BFGS: 783 14:46:59 -1792.967151 0.000804 BFGS: 784 14:46:59 -1792.967151 0.000190 BFGS: 785 14:46:59 -1792.967151 0.000048 BFGS: 786 14:47:00 -1792.967151 0.000020 BFGS: 787 14:47:00 -1792.967151 0.000002 BFGS: 788 14:47:00 -1792.967151 0.000000 BFGS: 789 14:47:00 -1792.967151 0.000000 BFGS: 790 14:47:00 -1792.967151 0.000000 BFGS: 791 14:47:00 -1792.967151 0.000000 Minimization converged after 791 steps. Maximum force component: 8.389628660407725e-09 eV/Angstrom Maximum stress component: 2.2453387231359535e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.25122685e-01 8.23872813e-01 2.38927452e-01] [8.74877315e-01 1.76127187e-01 7.38927452e-01] [8.74877315e-01 8.23872813e-01 2.61072548e-01] [6.25122685e-01 1.76127187e-01 7.61072548e-01] [3.74877315e-01 1.76127187e-01 7.61072548e-01] [1.25122685e-01 8.23872813e-01 2.61072548e-01] [1.25122685e-01 1.76127187e-01 7.38927452e-01] [3.74877315e-01 8.23872813e-01 2.38927452e-01] [6.25116616e-01 3.32926823e-01 9.90876840e-01] [8.74883384e-01 6.67073177e-01 4.90876840e-01] [8.74883384e-01 3.32926823e-01 5.09123160e-01] [6.25116616e-01 6.67073177e-01 9.12316020e-03] [3.74883384e-01 6.67073177e-01 9.12316020e-03] [1.25116616e-01 3.32926823e-01 5.09123160e-01] [1.25116616e-01 6.67073177e-01 4.90876840e-01] [3.74883384e-01 3.32926823e-01 9.90876840e-01] [1.86000687e-67 2.80557724e-17 0.00000000e+00] [5.00000000e-01 2.80557724e-17 5.00000000e-01] [5.00000000e-01 2.80557724e-17 0.00000000e+00] [1.86000687e-67 2.80557724e-17 5.00000000e-01] [7.51005300e-01 2.80557724e-17 1.53330455e-33] [7.48994700e-01 2.80557724e-17 5.00000000e-01] [2.48994700e-01 2.80557724e-17 0.00000000e+00] [2.51005300e-01 2.80557724e-17 5.00000000e-01] [2.50000000e-01 4.96727390e-01 2.50000000e-01] [2.50000000e-01 5.03272610e-01 7.50000000e-01] [7.50000000e-01 5.03272610e-01 7.50000000e-01] [7.50000000e-01 4.96727390e-01 2.50000000e-01] [1.90715137e-35 5.03164522e-01 7.49759545e-01] [5.00000000e-01 4.96835478e-01 2.49759545e-01] [5.00000000e-01 5.03164522e-01 7.50240455e-01] [0.00000000e+00 4.96835478e-01 2.50240455e-01]] cellpar = Cell([[5.30952950605034, -2.935765812123822e-35, 0.0], [-1.139477746660212e-36, 2.3483462658952585, 0.0], [0.0, 0.0, 2.7003333725240815]]) forces = [[ 1.74350205e-09 -1.61174196e-09 -1.11635035e-09] [-1.74350205e-09 1.61174196e-09 -1.11635035e-09] [-1.74350205e-09 -1.61174196e-09 1.11635035e-09] [ 1.74350205e-09 1.61174196e-09 1.11635035e-09] [-1.74350205e-09 1.61174196e-09 1.11635035e-09] [ 1.74350205e-09 -1.61174196e-09 1.11635035e-09] [ 1.74350205e-09 1.61174196e-09 -1.11635035e-09] [-1.74350205e-09 -1.61174196e-09 -1.11635035e-09] [-1.04782897e-09 1.01114457e-09 3.15744634e-09] [ 1.04782897e-09 -1.01114457e-09 3.15744634e-09] [ 1.04782897e-09 1.01114457e-09 -3.15744634e-09] [-1.04782897e-09 -1.01114457e-09 -3.15744634e-09] [ 1.04782897e-09 -1.01114457e-09 -3.15744634e-09] [-1.04782897e-09 1.01114457e-09 -3.15744634e-09] [-1.04782897e-09 -1.01114457e-09 3.15744634e-09] [ 1.04782897e-09 1.01114457e-09 3.15744634e-09] [ 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] [-6.12038907e-09 3.38410945e-44 8.52074971e-30] [ 6.12038907e-09 -3.38410945e-44 0.00000000e+00] [ 6.12038907e-09 5.92805940e-29 -4.92605843e-30] [-6.12038907e-09 3.38410945e-44 0.00000000e+00] [ 6.70156840e-29 -3.22596659e-09 6.81659977e-29] [-1.56532160e-45 3.22596659e-09 6.81659977e-29] [-3.35078420e-29 3.22596659e-09 -6.81659977e-29] [ 1.56532160e-45 -3.22596659e-09 -1.36331995e-28] [ 1.67539210e-29 -8.38962866e-09 3.26078589e-09] [-4.07086267e-45 8.38962866e-09 3.26078589e-09] [ 4.07086267e-45 -8.38962866e-09 -3.26078589e-09] [ 1.67539210e-29 8.38962866e-09 -3.26078589e-09]] stress = [-1.78609052e-09 -2.24533872e-09 -7.29059082e-10 0.00000000e+00 0.00000000e+00 1.26535462e-31] energy per atom = -56.03022346796058 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.7086024 0.2804313 0.33974928] [0.6657556 0.59030142 0.20543721] [0. 0. 0. ] [0.5 0. 0. ] [0.86922564 0. 0. ] [0.25 0.43623501 0.25 ] [0. 0.14458606 0.62258857]] spacegroup = 53 cell = [[9.0713, 0, 0], [0, 3.9018, 0], [0, 0, 8.5142]] ========================================= Step Time Energy fmax BFGS: 0 14:47:03 90.883150 562.974815 BFGS: 1 14:47:03 -72.374662 281.068366 BFGS: 2 14:47:03 -113.491249 219.698779 BFGS: 3 14:47:03 -133.126012 236.337101 BFGS: 4 14:47:03 -169.027228 109.958756 BFGS: 5 14:47:03 -178.332082 90.657407 BFGS: 6 14:47:03 -195.999216 46.014774 BFGS: 7 14:47:03 -201.916031 27.080421 BFGS: 8 14:47:03 -204.496778 15.728930 BFGS: 9 14:47:03 -205.918459 7.610534 BFGS: 10 14:47:03 -206.748012 2.716456 BFGS: 11 14:47:03 -207.155004 2.284575 BFGS: 12 14:47:03 -207.443468 3.965173 BFGS: 13 14:47:03 -207.709287 5.065390 BFGS: 14 14:47:03 -207.975708 5.826903 BFGS: 15 14:47:03 -208.246968 6.406301 BFGS: 16 14:47:03 -208.523308 6.878786 BFGS: 17 14:47:03 -208.804477 7.285904 BFGS: 18 14:47:04 -209.079935 7.708886 BFGS: 19 14:47:04 -209.607541 6.619496 BFGS: 20 14:47:04 -209.994621 6.430578 BFGS: 21 14:47:04 -210.364104 6.442318 BFGS: 22 14:47:04 -210.751047 6.333289 BFGS: 23 14:47:04 -211.132514 6.318948 BFGS: 24 14:47:04 -211.527584 6.220169 BFGS: 25 14:47:04 -211.918653 6.206323 BFGS: 26 14:47:04 -212.324324 6.098112 BFGS: 27 14:47:04 -212.723132 6.107507 BFGS: 28 14:47:04 -213.145079 5.933979 BFGS: 29 14:47:04 -213.644429 4.369643 BFGS: 30 14:47:04 -214.070522 4.308441 BFGS: 31 14:47:04 -214.490652 4.309948 BFGS: 32 14:47:04 -214.921345 4.283124 BFGS: 33 14:47:04 -215.356409 4.265681 BFGS: 34 14:47:04 -215.797972 4.242288 BFGS: 35 14:47:04 -216.245390 4.218803 BFGS: 36 14:47:04 -216.699131 4.193182 BFGS: 37 14:47:04 -217.159218 4.166159 BFGS: 38 14:47:04 -217.625849 4.212630 BFGS: 39 14:47:04 -218.099149 4.276016 BFGS: 40 14:47:04 -218.579271 4.340787 BFGS: 41 14:47:04 -219.066353 4.407064 BFGS: 42 14:47:04 -219.560541 4.474956 BFGS: 43 14:47:04 -220.061979 4.544576 BFGS: 44 14:47:05 -220.570811 4.616038 BFGS: 45 14:47:05 -221.087186 4.689458 BFGS: 46 14:47:05 -221.611255 4.764959 BFGS: 47 14:47:05 -222.143174 4.842665 BFGS: 48 14:47:05 -222.683103 4.922708 BFGS: 49 14:47:05 -223.231210 5.005223 BFGS: 50 14:47:05 -223.787862 5.098720 BFGS: 51 14:47:05 -224.352817 5.183565 BFGS: 52 14:47:05 -224.926178 5.274016 BFGS: 53 14:47:05 -225.508615 5.367189 BFGS: 54 14:47:05 -226.100206 5.463884 BFGS: 55 14:47:05 -226.701844 5.574782 BFGS: 56 14:47:05 -227.312772 5.679905 BFGS: 57 14:47:05 -227.933892 5.787054 BFGS: 58 14:47:05 -228.565236 5.898704 BFGS: 59 14:47:05 -229.207248 6.014489 BFGS: 60 14:47:05 -229.860279 6.134847 BFGS: 61 14:47:05 -230.524753 6.259944 BFGS: 62 14:47:05 -231.201126 6.390026 BFGS: 63 14:47:05 -231.890819 6.527979 BFGS: 64 14:47:05 -232.596574 6.672312 BFGS: 65 14:47:05 -233.315777 6.819399 BFGS: 66 14:47:05 -234.049639 6.973136 BFGS: 67 14:47:05 -234.799426 7.134163 BFGS: 68 14:47:05 -235.564830 7.299631 BFGS: 69 14:47:05 -236.346761 7.471634 BFGS: 70 14:47:05 -237.146129 7.650145 BFGS: 71 14:47:06 -237.963860 7.835525 BFGS: 72 14:47:06 -238.800922 8.027885 BFGS: 73 14:47:06 -239.658321 8.227363 BFGS: 74 14:47:06 -240.537249 8.438327 BFGS: 75 14:47:06 -241.439187 8.651841 BFGS: 76 14:47:06 -242.364680 8.873411 BFGS: 77 14:47:06 -243.315269 9.113316 BFGS: 78 14:47:06 -244.292357 9.349240 BFGS: 79 14:47:06 -245.296067 9.591034 BFGS: 80 14:47:06 -246.328552 9.844438 BFGS: 81 14:47:06 -247.390074 10.101180 BFGS: 82 14:47:06 -248.481959 10.364308 BFGS: 83 14:47:06 -249.605317 10.641637 BFGS: 84 14:47:06 -250.759199 10.910328 BFGS: 85 14:47:06 -251.946503 11.183770 BFGS: 86 14:47:06 -253.166465 11.457341 BFGS: 87 14:47:06 -254.419051 11.729635 BFGS: 88 14:47:06 -255.706134 11.996973 BFGS: 89 14:47:06 -257.022170 12.253879 BFGS: 90 14:47:06 -258.364180 12.495815 BFGS: 91 14:47:06 -259.730076 12.721808 BFGS: 92 14:47:06 -261.108022 12.916236 BFGS: 93 14:47:07 -262.489891 13.075949 BFGS: 94 14:47:07 -263.865574 13.197148 BFGS: 95 14:47:07 -265.223647 13.275950 BFGS: 96 14:47:07 -266.552158 13.310955 BFGS: 97 14:47:07 -267.887875 13.328016 BFGS: 98 14:47:07 -269.230714 13.321106 BFGS: 99 14:47:07 -270.581754 13.270787 BFGS: 100 14:47:07 -271.934357 13.125948 BFGS: 101 14:47:07 -273.283629 12.899495 BFGS: 102 14:47:07 -274.475578 12.758049 BFGS: 103 14:47:07 -275.542361 12.655082 BFGS: 104 14:47:07 -276.561770 12.581034 BFGS: 105 14:47:07 -277.560125 12.516043 BFGS: 106 14:47:07 -278.550867 12.458645 BFGS: 107 14:47:07 -279.541046 12.401349 BFGS: 108 14:47:07 -280.535469 12.346740 BFGS: 109 14:47:07 -281.532959 12.285211 BFGS: 110 14:47:07 -282.539615 12.220927 BFGS: 111 14:47:07 -283.559127 12.151381 BFGS: 112 14:47:07 -284.596884 12.076847 BFGS: 113 14:47:07 -285.660481 11.995349 BFGS: 114 14:47:07 -286.760879 11.905503 BFGS: 115 14:47:07 -287.917664 11.804496 BFGS: 116 14:47:07 -289.160108 11.699103 BFGS: 117 14:47:08 -290.435742 11.565770 BFGS: 118 14:47:08 -291.638943 11.422921 BFGS: 119 14:47:08 -292.761390 11.270408 BFGS: 120 14:47:08 -293.807535 11.107015 BFGS: 121 14:47:08 -294.791654 10.930003 BFGS: 122 14:47:08 -295.732279 10.740020 BFGS: 123 14:47:08 -296.641404 10.558105 BFGS: 124 14:47:08 -297.520340 10.347297 BFGS: 125 14:47:08 -298.379197 10.127979 BFGS: 126 14:47:08 -299.219499 9.901230 BFGS: 127 14:47:08 -300.042728 9.672883 BFGS: 128 14:47:08 -300.848865 9.437406 BFGS: 129 14:47:08 -301.641899 9.198896 BFGS: 130 14:47:08 -302.422293 8.958207 BFGS: 131 14:47:08 -303.190816 8.718917 BFGS: 132 14:47:08 -303.948271 8.481227 BFGS: 133 14:47:08 -304.695367 8.247947 BFGS: 134 14:47:08 -305.433228 8.021447 BFGS: 135 14:47:08 -306.162963 7.804458 BFGS: 136 14:47:08 -306.885951 7.599487 BFGS: 137 14:47:08 -307.603591 7.409002 BFGS: 138 14:47:08 -308.317696 7.244036 BFGS: 139 14:47:08 -309.027651 7.086534 BFGS: 140 14:47:08 -309.738924 6.957633 BFGS: 141 14:47:09 -310.451501 6.840505 BFGS: 142 14:47:09 -311.180800 6.740198 BFGS: 143 14:47:09 -311.951099 6.650419 BFGS: 144 14:47:09 -312.805559 6.586224 BFGS: 145 14:47:09 -313.772609 6.557472 BFGS: 146 14:47:09 -314.861845 6.557289 BFGS: 147 14:47:09 -315.913276 6.605314 BFGS: 148 14:47:09 -316.811932 6.635204 BFGS: 149 14:47:09 -317.686632 6.642029 BFGS: 150 14:47:09 -318.639194 6.547084 BFGS: 151 14:47:09 -319.586307 6.395662 BFGS: 152 14:47:09 -320.427156 6.475161 BFGS: 153 14:47:09 -321.209745 6.572384 BFGS: 154 14:47:09 -321.956002 6.656405 BFGS: 155 14:47:09 -322.679533 6.731381 BFGS: 156 14:47:09 -323.398912 6.804065 BFGS: 157 14:47:09 -324.122806 6.875065 BFGS: 158 14:47:09 -324.860186 6.945692 BFGS: 159 14:47:09 -325.617875 7.016995 BFGS: 160 14:47:09 -326.401160 7.094016 BFGS: 161 14:47:09 -327.214535 7.169658 BFGS: 162 14:47:09 -328.059241 7.248975 BFGS: 163 14:47:10 -328.936565 7.333457 BFGS: 164 14:47:10 -329.850027 7.422759 BFGS: 165 14:47:10 -330.792652 7.517855 BFGS: 166 14:47:10 -331.764203 7.628316 BFGS: 167 14:47:10 -332.763007 7.747131 BFGS: 168 14:47:10 -333.791596 7.861124 BFGS: 169 14:47:10 -334.843015 8.002756 BFGS: 170 14:47:10 -335.916870 8.170462 BFGS: 171 14:47:10 -337.013753 8.344119 BFGS: 172 14:47:10 -338.135381 8.517457 BFGS: 173 14:47:10 -339.283392 8.692341 BFGS: 174 14:47:10 -340.459046 8.869248 BFGS: 175 14:47:10 -341.665237 9.056763 BFGS: 176 14:47:10 -342.910963 9.234929 BFGS: 177 14:47:10 -344.188094 9.418942 BFGS: 178 14:47:10 -345.500736 9.605397 BFGS: 179 14:47:10 -346.854216 9.802847 BFGS: 180 14:47:10 -348.270823 9.987838 BFGS: 181 14:47:10 -349.736027 10.177500 BFGS: 182 14:47:10 -351.238093 10.369919 BFGS: 183 14:47:10 -352.789748 10.586659 BFGS: 184 14:47:11 -354.400779 10.849794 BFGS: 185 14:47:11 -356.093815 11.128084 BFGS: 186 14:47:11 -357.896436 11.425243 BFGS: 187 14:47:11 -359.837612 11.744538 BFGS: 188 14:47:11 -361.947704 12.084695 BFGS: 189 14:47:11 -364.259123 12.451649 BFGS: 190 14:47:11 -366.817655 12.849025 BFGS: 191 14:47:11 -369.647617 13.268501 BFGS: 192 14:47:11 -372.803817 13.696964 BFGS: 193 14:47:11 -376.403595 14.101168 BFGS: 194 14:47:11 -380.804115 14.339330 BFGS: 195 14:47:11 -386.864538 13.743767 BFGS: 196 14:47:11 -388.440517 13.935287 BFGS: 197 14:47:11 -390.312156 13.957417 BFGS: 198 14:47:11 -392.247615 13.678317 BFGS: 199 14:47:11 -394.206530 13.551833 BFGS: 200 14:47:11 -396.166632 13.588386 BFGS: 201 14:47:11 -398.120997 13.622359 BFGS: 202 14:47:11 -400.068687 13.651161 BFGS: 203 14:47:12 -402.011810 13.675565 BFGS: 204 14:47:12 -403.954101 13.697880 BFGS: 205 14:47:12 -405.898124 13.727753 BFGS: 206 14:47:12 -407.845655 13.756104 BFGS: 207 14:47:12 -409.794677 13.789493 BFGS: 208 14:47:12 -411.745379 13.829499 BFGS: 209 14:47:12 -413.696848 13.894184 BFGS: 210 14:47:12 -415.645095 13.947918 BFGS: 211 14:47:12 -417.592043 14.061251 BFGS: 212 14:47:12 -419.536386 14.776164 BFGS: 213 14:47:12 -421.471415 15.496702 BFGS: 214 14:47:12 -423.399334 16.235060 BFGS: 215 14:47:12 -425.322910 16.972727 BFGS: 216 14:47:12 -427.242456 17.705174 BFGS: 217 14:47:12 -429.157770 18.452327 BFGS: 218 14:47:12 -431.069355 19.226586 BFGS: 219 14:47:12 -432.970388 19.992498 BFGS: 220 14:47:12 -434.859973 20.770041 BFGS: 221 14:47:13 -436.735905 21.548321 BFGS: 222 14:47:13 -438.603271 22.523087 BFGS: 223 14:47:13 -440.460792 24.576968 BFGS: 224 14:47:13 -442.309889 26.659199 BFGS: 225 14:47:13 -444.153394 28.771095 BFGS: 226 14:47:13 -445.984736 30.807254 BFGS: 227 14:47:13 -447.802973 32.805956 BFGS: 228 14:47:13 -449.615908 34.781665 BFGS: 229 14:47:13 -451.449606 36.607473 BFGS: 230 14:47:13 -453.385811 38.487997 BFGS: 231 14:47:13 -455.300663 41.517754 BFGS: 232 14:47:13 -457.200213 42.948250 BFGS: 233 14:47:13 -459.098276 45.244470 BFGS: 234 14:47:13 -460.972099 46.507336 BFGS: 235 14:47:13 -462.831896 48.711881 BFGS: 236 14:47:13 -464.636890 48.916988 BFGS: 237 14:47:14 -466.373938 43.369210 BFGS: 238 14:47:14 -468.217398 45.615388 BFGS: 239 14:47:14 -469.983941 46.486759 BFGS: 240 14:47:14 -471.730415 48.033321 BFGS: 241 14:47:14 -473.483670 49.402097 BFGS: 242 14:47:14 -475.232920 50.540524 BFGS: 243 14:47:14 -477.023881 52.197613 BFGS: 244 14:47:14 -478.966360 55.981943 BFGS: 245 14:47:14 -481.153564 60.091658 BFGS: 246 14:47:14 -483.203862 64.196997 BFGS: 247 14:47:14 -485.238474 68.353518 BFGS: 248 14:47:14 -487.206889 72.254626 BFGS: 249 14:47:14 -489.051484 75.793769 BFGS: 250 14:47:14 -490.807605 78.985083 BFGS: 251 14:47:14 -492.482271 81.852316 BFGS: 252 14:47:14 -494.076690 84.497240 BFGS: 253 14:47:15 -495.614741 86.935874 BFGS: 254 14:47:15 -497.085466 89.220361 BFGS: 255 14:47:15 -498.519110 91.379945 BFGS: 256 14:47:15 -499.915794 93.430700 BFGS: 257 14:47:15 -501.283828 95.412920 BFGS: 258 14:47:15 -502.631640 97.347733 BFGS: 259 14:47:15 -503.967665 99.260331 BFGS: 260 14:47:15 -505.286686 100.855258 BFGS: 261 14:47:15 -506.600961 101.871775 BFGS: 262 14:47:15 -508.002957 102.145131 BFGS: 263 14:47:15 -509.568759 101.684843 BFGS: 264 14:47:15 -511.339256 100.593508 BFGS: 265 14:47:15 -513.326647 99.020814 BFGS: 266 14:47:15 -515.536900 97.032489 BFGS: 267 14:47:15 -517.968015 94.740484 BFGS: 268 14:47:16 -520.632361 92.213381 BFGS: 269 14:47:16 -523.515039 89.474768 BFGS: 270 14:47:16 -526.563754 86.669150 BFGS: 271 14:47:16 -529.848408 83.781593 BFGS: 272 14:47:16 -533.326032 80.818219 BFGS: 273 14:47:16 -537.018012 77.845503 BFGS: 274 14:47:16 -540.963475 74.832935 BFGS: 275 14:47:16 -545.089881 71.883807 BFGS: 276 14:47:16 -549.419599 69.024757 BFGS: 277 14:47:16 -554.001851 66.249889 BFGS: 278 14:47:16 -558.401859 63.798218 BFGS: 279 14:47:16 -562.503113 61.710530 BFGS: 280 14:47:16 -566.359343 59.855174 BFGS: 281 14:47:16 -570.019630 58.249664 BFGS: 282 14:47:17 -573.527383 56.843438 BFGS: 283 14:47:17 -576.915663 55.565933 BFGS: 284 14:47:17 -580.229291 54.369241 BFGS: 285 14:47:17 -583.471033 53.236849 BFGS: 286 14:47:17 -586.641232 52.139544 BFGS: 287 14:47:17 -589.735705 51.078545 BFGS: 288 14:47:17 -592.768068 49.939305 BFGS: 289 14:47:17 -595.654147 48.873505 BFGS: 290 14:47:17 -598.332961 47.825354 BFGS: 291 14:47:17 -600.757144 46.772338 BFGS: 292 14:47:17 -603.257280 45.683969 BFGS: 293 14:47:17 -607.416436 44.417333 BFGS: 294 14:47:17 -611.909320 43.997693 BFGS: 295 14:47:18 -616.515118 43.867376 BFGS: 296 14:47:18 -621.346454 43.844778 BFGS: 297 14:47:18 -626.348739 43.872437 BFGS: 298 14:47:18 -631.542222 43.915821 BFGS: 299 14:47:18 -636.928702 43.863779 BFGS: 300 14:47:18 -642.549152 43.775185 BFGS: 301 14:47:18 -648.385147 43.519292 BFGS: 302 14:47:18 -654.180851 43.087706 BFGS: 303 14:47:18 -659.944541 42.405241 BFGS: 304 14:47:18 -665.778863 41.282171 BFGS: 305 14:47:18 -670.817073 39.555910 BFGS: 306 14:47:18 -676.509691 35.392359 BFGS: 307 14:47:19 -681.730936 29.860390 BFGS: 308 14:47:19 -687.468065 28.768885 BFGS: 309 14:47:19 -693.264921 28.992803 BFGS: 310 14:47:19 -699.070263 29.093719 BFGS: 311 14:47:19 -704.847071 29.121866 BFGS: 312 14:47:19 -710.618057 29.089874 BFGS: 313 14:47:19 -716.400813 28.991207 BFGS: 314 14:47:19 -721.579399 28.837236 BFGS: 315 14:47:19 -725.979269 28.661991 BFGS: 316 14:47:19 -729.732249 28.477797 BFGS: 317 14:47:19 -732.993669 28.301503 BFGS: 318 14:47:19 -735.889750 28.147758 BFGS: 319 14:47:20 -738.513331 28.017540 BFGS: 320 14:47:20 -740.935531 27.908613 BFGS: 321 14:47:20 -743.210218 27.855551 BFGS: 322 14:47:20 -745.378067 27.804885 BFGS: 323 14:47:20 -747.466566 27.794838 BFGS: 324 14:47:20 -749.500513 27.799427 BFGS: 325 14:47:20 -751.497654 27.830687 BFGS: 326 14:47:20 -753.472159 27.885401 BFGS: 327 14:47:20 -755.437209 27.964642 BFGS: 328 14:47:20 -757.393484 28.060089 BFGS: 329 14:47:20 -759.354778 28.171665 BFGS: 330 14:47:21 -761.324301 28.293515 BFGS: 331 14:47:21 -763.299161 28.421337 BFGS: 332 14:47:21 -765.296136 28.560114 BFGS: 333 14:47:21 -767.327017 28.707419 BFGS: 334 14:47:21 -769.406365 28.865655 BFGS: 335 14:47:21 -771.547189 29.034647 BFGS: 336 14:47:21 -773.764195 29.216059 BFGS: 337 14:47:21 -776.074546 29.423419 BFGS: 338 14:47:21 -778.495328 29.635301 BFGS: 339 14:47:21 -781.035898 29.859580 BFGS: 340 14:47:22 -783.708955 30.102779 BFGS: 341 14:47:22 -786.526665 30.361122 BFGS: 342 14:47:22 -789.503612 30.647521 BFGS: 343 14:47:22 -792.648865 30.940809 BFGS: 344 14:47:22 -795.970050 31.244256 BFGS: 345 14:47:22 -799.460739 31.593204 BFGS: 346 14:47:22 -803.134519 31.941855 BFGS: 347 14:47:22 -806.983511 32.290182 BFGS: 348 14:47:22 -810.993806 32.631375 BFGS: 349 14:47:22 -815.164272 33.008608 BFGS: 350 14:47:23 -819.490243 33.366868 BFGS: 351 14:47:23 -823.970098 33.746412 BFGS: 352 14:47:23 -828.597833 34.086197 BFGS: 353 14:47:23 -833.319656 34.418234 BFGS: 354 14:47:23 -838.174382 34.747347 BFGS: 355 14:47:23 -843.117045 35.065536 BFGS: 356 14:47:23 -848.173214 35.368989 BFGS: 357 14:47:23 -853.306029 35.643280 BFGS: 358 14:47:23 -858.537976 35.902030 BFGS: 359 14:47:23 -863.834261 36.157367 BFGS: 360 14:47:24 -869.187396 36.371558 BFGS: 361 14:47:24 -874.611230 36.568766 BFGS: 362 14:47:24 -880.081872 36.738024 BFGS: 363 14:47:24 -885.586989 36.892755 BFGS: 364 14:47:24 -891.130956 37.007645 BFGS: 365 14:47:24 -896.691443 37.088499 BFGS: 366 14:47:24 -902.241896 37.146064 BFGS: 367 14:47:24 -907.801371 37.181503 BFGS: 368 14:47:24 -913.311441 37.181993 BFGS: 369 14:47:24 -918.828581 37.180306 BFGS: 370 14:47:25 -924.302609 37.128445 BFGS: 371 14:47:25 -929.748953 37.053887 BFGS: 372 14:47:25 -935.139712 36.956246 BFGS: 373 14:47:25 -940.483291 36.839176 BFGS: 374 14:47:25 -945.770481 36.715705 BFGS: 375 14:47:25 -950.994291 36.597964 BFGS: 376 14:47:25 -956.197936 36.438194 BFGS: 377 14:47:25 -961.346159 36.281721 BFGS: 378 14:47:25 -966.459886 36.261016 BFGS: 379 14:47:26 -971.540245 36.633840 BFGS: 380 14:47:26 -976.592989 36.990023 BFGS: 381 14:47:26 -981.632679 37.362368 BFGS: 382 14:47:26 -986.682496 37.742510 BFGS: 383 14:47:26 -991.740776 38.115098 BFGS: 384 14:47:26 -996.821817 38.514949 BFGS: 385 14:47:26 -1001.924884 38.885258 BFGS: 386 14:47:26 -1007.061941 39.282451 BFGS: 387 14:47:27 -1012.210417 39.653497 BFGS: 388 14:47:27 -1017.402946 40.032893 BFGS: 389 14:47:27 -1022.630086 40.406636 BFGS: 390 14:47:27 -1027.904575 40.780396 BFGS: 391 14:47:27 -1033.210249 41.234652 BFGS: 392 14:47:27 -1038.513482 41.568393 BFGS: 393 14:47:27 -1043.835822 41.890539 BFGS: 394 14:47:27 -1049.090977 42.180670 BFGS: 395 14:47:27 -1054.254624 42.444163 BFGS: 396 14:47:28 -1059.224537 42.671159 BFGS: 397 14:47:28 -1066.416350 43.032130 BFGS: 398 14:47:28 -1070.556537 42.990740 BFGS: 399 14:47:28 -1074.502713 42.802355 BFGS: 400 14:47:28 -1078.336629 42.525464 BFGS: 401 14:47:28 -1082.063572 42.140272 BFGS: 402 14:47:28 -1085.750601 41.702835 BFGS: 403 14:47:29 -1089.367699 41.198458 BFGS: 404 14:47:29 -1092.963255 40.680414 BFGS: 405 14:47:29 -1096.511558 40.174199 BFGS: 406 14:47:29 -1100.033957 39.572711 BFGS: 407 14:47:29 -1103.550348 38.984575 BFGS: 408 14:47:29 -1107.048442 38.323761 BFGS: 409 14:47:29 -1110.573408 37.643820 BFGS: 410 14:47:29 -1114.102229 36.958049 BFGS: 411 14:47:30 -1117.685626 36.254879 BFGS: 412 14:47:30 -1121.257950 35.519608 BFGS: 413 14:47:30 -1124.886767 34.795429 BFGS: 414 14:47:30 -1128.520240 34.016412 BFGS: 415 14:47:30 -1132.228993 33.314640 BFGS: 416 14:47:30 -1135.902390 32.501943 BFGS: 417 14:47:30 -1139.657515 31.818910 BFGS: 418 14:47:30 -1143.367398 32.049685 BFGS: 419 14:47:31 -1147.114848 34.216013 BFGS: 420 14:47:31 -1150.857867 36.476416 BFGS: 421 14:47:31 -1154.602489 38.839141 BFGS: 422 14:47:31 -1158.264105 41.281015 BFGS: 423 14:47:31 -1161.972142 43.844294 BFGS: 424 14:47:31 -1165.646736 46.477480 BFGS: 425 14:47:31 -1169.439632 49.194940 BFGS: 426 14:47:31 -1173.380609 51.957465 BFGS: 427 14:47:32 -1177.595483 54.696307 BFGS: 428 14:47:32 -1182.201025 57.396908 BFGS: 429 14:47:32 -1187.280717 59.905707 BFGS: 430 14:47:32 -1192.922066 62.196802 BFGS: 431 14:47:32 -1199.136380 64.172485 BFGS: 432 14:47:32 -1205.959281 65.826596 BFGS: 433 14:47:32 -1213.315521 67.249534 BFGS: 434 14:47:33 -1221.028006 68.508098 BFGS: 435 14:47:33 -1228.612157 69.911405 BFGS: 436 14:47:33 -1235.902431 71.132237 BFGS: 437 14:47:33 -1243.963855 71.074134 BFGS: 438 14:47:33 -1252.575377 70.598104 BFGS: 439 14:47:33 -1259.752630 69.642978 BFGS: 440 14:47:34 -1268.599270 67.598452 BFGS: 441 14:47:34 -1274.331781 66.105478 BFGS: 442 14:47:34 -1282.516785 63.586724 BFGS: 443 14:47:34 -1288.009071 61.304235 BFGS: 444 14:47:34 -1295.527158 58.741560 BFGS: 445 14:47:34 -1301.707978 55.476616 BFGS: 446 14:47:34 -1308.831550 52.313097 BFGS: 447 14:47:35 -1315.605799 48.709423 BFGS: 448 14:47:35 -1322.467865 45.591699 BFGS: 449 14:47:35 -1329.385073 42.884015 BFGS: 450 14:47:35 -1335.414091 41.742443 BFGS: 451 14:47:35 -1340.538956 40.872602 BFGS: 452 14:47:35 -1345.231459 41.297073 BFGS: 453 14:47:36 -1348.512788 40.400098 BFGS: 454 14:47:36 -1353.271329 41.897693 BFGS: 455 14:47:36 -1358.128782 41.407514 BFGS: 456 14:47:36 -1363.008724 40.074107 BFGS: 457 14:47:36 -1367.897195 39.768743 BFGS: 458 14:47:36 -1372.892525 39.398886 BFGS: 459 14:47:37 -1378.041907 42.042061 BFGS: 460 14:47:37 -1383.413542 44.181776 BFGS: 461 14:47:37 -1389.125252 45.879520 BFGS: 462 14:47:37 -1394.642319 47.158935 BFGS: 463 14:47:37 -1399.515821 47.971758 BFGS: 464 14:47:37 -1404.054200 48.466830 BFGS: 465 14:47:37 -1408.469103 48.762034 BFGS: 466 14:47:38 -1412.866110 48.899644 BFGS: 467 14:47:38 -1417.311348 48.933989 BFGS: 468 14:47:38 -1421.847315 48.860195 BFGS: 469 14:47:38 -1426.523231 48.723365 BFGS: 470 14:47:38 -1431.366558 48.525037 BFGS: 471 14:47:38 -1436.435139 48.303233 BFGS: 472 14:47:39 -1441.781019 48.097108 BFGS: 473 14:47:39 -1447.452806 47.937683 BFGS: 474 14:47:39 -1452.799226 47.860971 BFGS: 475 14:47:39 -1457.886590 49.460821 BFGS: 476 14:47:39 -1462.818324 51.523930 BFGS: 477 14:47:39 -1467.654492 53.072922 BFGS: 478 14:47:39 -1472.429644 54.109462 BFGS: 479 14:47:40 -1477.173635 54.682428 BFGS: 480 14:47:40 -1481.911366 54.769617 BFGS: 481 14:47:40 -1486.665025 54.425940 BFGS: 482 14:47:40 -1491.446619 53.666970 BFGS: 483 14:47:40 -1496.272483 52.528862 BFGS: 484 14:47:41 -1501.160046 51.013646 BFGS: 485 14:47:41 -1506.135841 49.225419 BFGS: 486 14:47:41 -1511.220201 47.126778 BFGS: 487 14:47:41 -1516.458869 47.061193 BFGS: 488 14:47:41 -1521.871760 47.966318 BFGS: 489 14:47:41 -1527.470729 48.721701 BFGS: 490 14:47:41 -1533.217556 49.245644 BFGS: 491 14:47:42 -1538.956292 49.303323 BFGS: 492 14:47:42 -1544.548196 50.882513 BFGS: 493 14:47:42 -1549.732372 53.543908 BFGS: 494 14:47:42 -1554.432758 55.900427 BFGS: 495 14:47:42 -1558.692098 57.910070 BFGS: 496 14:47:42 -1562.613192 59.606187 BFGS: 497 14:47:43 -1566.332892 61.044375 BFGS: 498 14:47:43 -1569.898092 62.294163 BFGS: 499 14:47:43 -1573.357845 63.457760 BFGS: 500 14:47:43 -1576.762880 64.455819 BFGS: 501 14:47:43 -1580.039298 65.553924 BFGS: 502 14:47:43 -1583.353416 66.424161 BFGS: 503 14:47:44 -1586.526549 67.485098 BFGS: 504 14:47:44 -1589.824880 68.207246 BFGS: 505 14:47:44 -1593.047252 69.066839 BFGS: 506 14:47:44 -1596.391971 69.529575 BFGS: 507 14:47:44 -1599.790795 69.806430 BFGS: 508 14:47:44 -1603.340513 69.619604 BFGS: 509 14:47:45 -1607.079834 68.822149 BFGS: 510 14:47:45 -1610.726471 67.223057 BFGS: 511 14:47:45 -1614.042705 64.635220 BFGS: 512 14:47:45 -1616.946577 61.113659 BFGS: 513 14:47:45 -1620.067111 57.391615 BFGS: 514 14:47:45 -1622.984443 53.653381 BFGS: 515 14:47:46 -1626.703021 52.089031 BFGS: 516 14:47:46 -1630.003378 52.047301 BFGS: 517 14:47:46 -1633.459647 50.899079 BFGS: 518 14:47:46 -1637.186356 49.948880 BFGS: 519 14:47:46 -1641.112073 48.805517 BFGS: 520 14:47:46 -1645.197917 47.731895 BFGS: 521 14:47:47 -1649.360352 47.663697 BFGS: 522 14:47:47 -1653.469256 49.360218 BFGS: 523 14:47:47 -1657.433316 50.385285 BFGS: 524 14:47:47 -1661.147567 50.716115 BFGS: 525 14:47:47 -1664.590199 50.360551 BFGS: 526 14:47:47 -1667.755701 49.381654 BFGS: 527 14:47:48 -1670.704999 47.901740 BFGS: 528 14:47:48 -1673.483996 45.938700 BFGS: 529 14:47:48 -1676.184007 43.629618 BFGS: 530 14:47:48 -1678.874427 40.901471 BFGS: 531 14:47:48 -1681.653137 39.580441 BFGS: 532 14:47:48 -1684.594078 38.757586 BFGS: 533 14:47:49 -1687.540309 41.532479 BFGS: 534 14:47:49 -1690.523895 44.729454 BFGS: 535 14:47:49 -1693.582040 48.295740 BFGS: 536 14:47:49 -1696.703375 52.169081 BFGS: 537 14:47:49 -1699.936688 56.338788 BFGS: 538 14:47:50 -1703.268408 60.745478 BFGS: 539 14:47:50 -1706.664557 65.294062 BFGS: 540 14:47:50 -1710.083696 69.785144 BFGS: 541 14:47:50 -1713.457181 73.932355 BFGS: 542 14:47:50 -1716.639579 76.995688 BFGS: 543 14:47:50 -1719.214953 76.382459 BFGS: 544 14:47:51 -1720.714781 71.926314 BFGS: 545 14:47:51 -1723.631319 58.741984 BFGS: 546 14:47:51 -1725.093230 51.449186 BFGS: 547 14:47:51 -1727.877420 37.593719 BFGS: 548 14:47:51 -1730.108208 27.023690 BFGS: 549 14:47:51 -1731.614551 24.174444 BFGS: 550 14:47:52 -1733.264505 26.009329 BFGS: 551 14:47:52 -1734.665366 30.457565 BFGS: 552 14:47:52 -1737.363776 37.456379 BFGS: 553 14:47:52 -1740.599790 42.791067 BFGS: 554 14:47:52 -1744.290992 45.766946 BFGS: 555 14:47:53 -1748.394690 46.716003 BFGS: 556 14:47:53 -1752.863853 45.589525 BFGS: 557 14:47:53 -1757.660752 42.233375 BFGS: 558 14:47:53 -1762.706265 36.190916 BFGS: 559 14:47:53 -1767.779225 26.772431 BFGS: 560 14:47:53 -1771.930079 19.664987 BFGS: 561 14:47:54 -1773.665342 17.365361 BFGS: 562 14:47:54 -1775.506080 17.999043 BFGS: 563 14:47:54 -1776.481095 17.187805 BFGS: 564 14:47:54 -1776.970961 15.928137 BFGS: 565 14:47:54 -1777.442243 16.071728 BFGS: 566 14:47:55 -1777.645647 17.416124 BFGS: 567 14:47:55 -1777.795004 19.724145 BFGS: 568 14:47:55 -1777.870034 20.836003 BFGS: 569 14:47:55 -1777.928266 22.156924 BFGS: 570 14:47:55 -1777.951199 22.284926 BFGS: 571 14:47:55 -1777.965003 22.310861 BFGS: 572 14:47:56 -1777.969036 22.156746 BFGS: 573 14:47:56 -1777.980799 21.877098 BFGS: 574 14:47:56 -1777.986403 21.713302 BFGS: 575 14:47:56 -1777.994893 21.596932 BFGS: 576 14:47:56 -1778.001180 21.636286 BFGS: 577 14:47:56 -1778.013278 21.833962 BFGS: 578 14:47:57 -1778.040083 22.109634 BFGS: 579 14:47:57 -1778.110622 22.625287 BFGS: 580 14:47:57 -1778.284670 23.217507 BFGS: 581 14:47:57 -1778.729008 23.831283 BFGS: 582 14:47:57 -1779.770537 23.661831 BFGS: 583 14:47:58 -1781.892278 20.890079 BFGS: 584 14:47:58 -1784.968838 13.122143 BFGS: 585 14:47:58 -1787.183586 8.183436 BFGS: 586 14:47:58 -1788.033315 3.742120 BFGS: 587 14:47:58 -1788.153219 1.778971 BFGS: 588 14:47:58 -1788.163903 1.445140 BFGS: 589 14:47:59 -1788.171164 1.536979 BFGS: 590 14:47:59 -1788.173187 1.402894 BFGS: 591 14:47:59 -1788.177219 1.065581 BFGS: 592 14:47:59 -1788.179057 0.896129 BFGS: 593 14:47:59 -1788.182343 0.812437 BFGS: 594 14:47:59 -1788.185424 0.736744 BFGS: 595 14:48:00 -1788.189357 0.762447 BFGS: 596 14:48:00 -1788.191942 0.469800 BFGS: 597 14:48:00 -1788.192777 0.125420 BFGS: 598 14:48:00 -1788.192866 0.016104 BFGS: 599 14:48:00 -1788.192870 0.002780 BFGS: 600 14:48:01 -1788.192870 0.000635 BFGS: 601 14:48:01 -1788.192870 0.000036 BFGS: 602 14:48:01 -1788.192870 0.000003 BFGS: 603 14:48:01 -1788.192870 0.000001 BFGS: 604 14:48:01 -1788.192870 0.000000 BFGS: 605 14:48:01 -1788.192870 0.000000 BFGS: 606 14:48:02 -1788.192870 0.000000 BFGS: 607 14:48:02 -1788.192870 0.000000 Minimization converged after 607 steps. Maximum force component: 1.1263613660912957e-08 eV/Angstrom Maximum stress component: 2.891660557846845e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[8.75000000e-01 3.53378055e-01 5.00000000e-01] [6.25000000e-01 6.46621945e-01 2.85327317e-13] [6.25000000e-01 3.53378055e-01 1.00000000e+00] [8.75000000e-01 6.46621945e-01 5.00000000e-01] [1.25000000e-01 6.46621945e-01 5.00000000e-01] [3.75000000e-01 3.53378055e-01 1.00000000e+00] [3.75000000e-01 6.46621945e-01 2.85327317e-13] [1.25000000e-01 3.53378055e-01 5.00000000e-01] [6.25000000e-01 3.53378055e-01 5.00000000e-01] [8.75000000e-01 6.46621945e-01 2.06723527e-13] [8.75000000e-01 3.53378055e-01 1.00000000e+00] [6.25000000e-01 6.46621945e-01 5.00000000e-01] [3.75000000e-01 6.46621945e-01 5.00000000e-01] [1.25000000e-01 3.53378055e-01 1.00000000e+00] [1.25000000e-01 6.46621945e-01 2.06723527e-13] [3.75000000e-01 3.53378055e-01 5.00000000e-01] [1.00000000e+00 0.00000000e+00 1.04317308e-16] [5.00000000e-01 8.08264483e-51 5.00000000e-01] [5.00000000e-01 8.08264483e-51 1.04317308e-16] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 1.04317308e-16] [7.50000000e-01 1.32793057e-33 5.00000000e-01] [2.50000000e-01 0.00000000e+00 1.04317308e-16] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [1.00000000e+00 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[5.312509876159913, -3.7242662120863563e-35, 0.0], [1.0453407389012457e-35, 2.314756292552933, 0.0], [0.0, 0.0, 2.7470045939155443]]) forces = [[-4.10855421e-09 1.57969075e-09 4.04804972e-10] [ 4.10855421e-09 -1.57969075e-09 4.04804972e-10] [ 4.10855421e-09 1.57969075e-09 -4.04804972e-10] [-4.10855421e-09 -1.57969075e-09 -4.04804972e-10] [ 4.10855421e-09 -1.57969075e-09 -4.04804972e-10] [-4.10855421e-09 1.57969075e-09 -4.04804972e-10] [-4.10855421e-09 -1.57969075e-09 4.04804972e-10] [ 4.10855421e-09 1.57969075e-09 4.04804972e-10] [-7.84151502e-10 -9.46337060e-10 6.14547825e-10] [ 7.84151502e-10 9.46337060e-10 6.14547825e-10] [ 7.84151502e-10 -9.46337060e-10 -6.14547825e-10] [-7.84151502e-10 9.46337060e-10 -6.14547825e-10] [ 7.84151502e-10 9.46337060e-10 -6.14547825e-10] [-7.84151502e-10 -9.46337060e-10 -6.14547825e-10] [-7.84151502e-10 9.46337060e-10 6.14547825e-10] [ 7.84151502e-10 -9.46337060e-10 6.14547825e-10] [ 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] [ 1.63979005e-09 -1.14955357e-44 0.00000000e+00] [-1.63979005e-09 1.14955357e-44 0.00000000e+00] [-1.63979005e-09 1.14955357e-44 0.00000000e+00] [ 1.63979005e-09 -1.14955357e-44 0.00000000e+00] [ 1.46004622e-44 3.23306176e-09 6.93441450e-29] [-2.68213206e-28 -3.23306176e-09 0.00000000e+00] [ 1.34106603e-28 -3.23306176e-09 -6.93441450e-29] [ 2.01159905e-28 3.23306176e-09 0.00000000e+00] [ 1.00579952e-28 -1.12636137e-08 -3.24468313e-09] [ 5.08663234e-44 1.12636137e-08 -3.24468313e-09] [-5.08663234e-44 -1.12636137e-08 3.24468313e-09] [-1.00579952e-28 1.12636137e-08 3.24468313e-09]] stress = [1.94498949e-11 2.87619832e-10 2.89166056e-10 0.00000000e+00 0.00000000e+00 1.58758528e-46] energy per atom = -55.88102719369577 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oP32_53_2i_abegh, while relaxed is AB_oP4_47_k_ad. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is AB_oP32_53_2i_abegh, while relaxed is AB_oP4_47_k_ad. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1