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 16:22:50 91.412559 566.9215 BFGS: 1 16:22:50 -71.688385 283.1967 BFGS: 2 16:22:50 -112.862775 239.2886 BFGS: 3 16:22:50 -128.640149 230.8255 BFGS: 4 16:22:50 -172.021481 117.8231 BFGS: 5 16:22:50 -193.458939 55.8409 BFGS: 6 16:22:50 -199.809463 33.7087 BFGS: 7 16:22:50 -203.713438 18.7138 BFGS: 8 16:22:50 -205.878371 10.4575 BFGS: 9 16:22:50 -206.866205 4.2234 BFGS: 10 16:22:50 -207.287834 4.0494 BFGS: 11 16:22:50 -207.621727 5.0389 BFGS: 12 16:22:50 -207.943983 5.5980 BFGS: 13 16:22:50 -208.268223 5.9648 BFGS: 14 16:22:50 -208.596296 6.2331 BFGS: 15 16:22:50 -208.927643 6.4502 BFGS: 16 16:22:50 -209.260647 6.6420 BFGS: 17 16:22:50 -209.593413 6.8234 BFGS: 18 16:22:50 -209.922962 7.0005 BFGS: 19 16:22:50 -210.248330 7.1714 BFGS: 20 16:22:51 -210.570694 7.6441 BFGS: 21 16:22:51 -210.888726 8.1931 BFGS: 22 16:22:51 -211.224821 8.6732 BFGS: 23 16:22:51 -211.500694 9.2375 BFGS: 24 16:22:51 -211.782319 9.7525 BFGS: 25 16:22:51 -212.075220 10.2165 BFGS: 26 16:22:51 -212.372067 10.6441 BFGS: 27 16:22:51 -212.670503 11.0414 BFGS: 28 16:22:51 -212.970596 11.4108 BFGS: 29 16:22:51 -213.273186 11.7535 BFGS: 30 16:22:51 -213.579232 12.0706 BFGS: 31 16:22:51 -213.889623 12.3633 BFGS: 32 16:22:51 -214.205152 12.6327 BFGS: 33 16:22:51 -214.527213 12.8677 BFGS: 34 16:22:51 -214.856361 13.0942 BFGS: 35 16:22:51 -215.192448 13.3008 BFGS: 36 16:22:51 -215.536121 13.4888 BFGS: 37 16:22:51 -215.887879 13.6592 BFGS: 38 16:22:51 -216.249141 13.8131 BFGS: 39 16:22:51 -216.622795 13.9507 BFGS: 40 16:22:51 -217.003499 14.0747 BFGS: 41 16:22:51 -217.394211 14.1851 BFGS: 42 16:22:51 -217.795262 14.2827 BFGS: 43 16:22:51 -218.207109 14.3682 BFGS: 44 16:22:51 -218.630219 14.4425 BFGS: 45 16:22:51 -219.065081 14.5060 BFGS: 46 16:22:51 -219.512214 14.5595 BFGS: 47 16:22:51 -219.972170 14.6036 BFGS: 48 16:22:51 -220.445543 14.6387 BFGS: 49 16:22:51 -220.932974 14.6655 BFGS: 50 16:22:51 -221.435154 14.6844 BFGS: 51 16:22:52 -221.952833 14.6959 BFGS: 52 16:22:52 -222.487473 14.7004 BFGS: 53 16:22:52 -223.039400 14.6980 BFGS: 54 16:22:52 -223.609066 14.6895 BFGS: 55 16:22:52 -224.197834 14.6751 BFGS: 56 16:22:52 -224.806794 14.6552 BFGS: 57 16:22:52 -225.437134 14.6302 BFGS: 58 16:22:52 -226.090694 14.6003 BFGS: 59 16:22:52 -226.768724 14.5657 BFGS: 60 16:22:52 -227.472210 14.5268 BFGS: 61 16:22:52 -228.202363 14.4839 BFGS: 62 16:22:52 -228.960691 14.4372 BFGS: 63 16:22:52 -229.748633 14.3872 BFGS: 64 16:22:52 -230.567573 14.3340 BFGS: 65 16:22:52 -231.419435 14.4426 BFGS: 66 16:22:52 -232.306336 14.7167 BFGS: 67 16:22:52 -233.226025 14.9828 BFGS: 68 16:22:52 -234.182857 15.2464 BFGS: 69 16:22:52 -235.172038 15.5013 BFGS: 70 16:22:52 -236.192530 15.7448 BFGS: 71 16:22:52 -237.240505 15.9724 BFGS: 72 16:22:52 -238.310521 16.1788 BFGS: 73 16:22:52 -239.397020 16.3702 BFGS: 74 16:22:52 -240.481365 16.5248 BFGS: 75 16:22:52 -241.552012 16.6377 BFGS: 76 16:22:52 -242.594644 16.7172 BFGS: 77 16:22:52 -243.569724 16.7654 BFGS: 78 16:22:52 -244.521536 16.7985 BFGS: 79 16:22:53 -245.453236 16.8197 BFGS: 80 16:22:53 -246.366603 16.8433 BFGS: 81 16:22:53 -247.265205 16.8467 BFGS: 82 16:22:53 -248.148930 16.8434 BFGS: 83 16:22:53 -249.022071 16.8337 BFGS: 84 16:22:53 -249.880558 16.8194 BFGS: 85 16:22:53 -250.737559 16.7974 BFGS: 86 16:22:53 -251.567623 16.7774 BFGS: 87 16:22:53 -252.427264 16.7368 BFGS: 88 16:22:53 -253.235542 16.7125 BFGS: 89 16:22:53 -254.068545 16.6677 BFGS: 90 16:22:53 -254.880206 16.6276 BFGS: 91 16:22:53 -255.693737 16.5790 BFGS: 92 16:22:53 -256.499416 16.5288 BFGS: 93 16:22:53 -257.302966 16.4731 BFGS: 94 16:22:53 -258.101979 16.4143 BFGS: 95 16:22:53 -258.898593 16.3510 BFGS: 96 16:22:53 -259.692041 16.2841 BFGS: 97 16:22:53 -260.483451 16.2130 BFGS: 98 16:22:54 -261.272518 16.1384 BFGS: 99 16:22:54 -262.060041 16.0711 BFGS: 100 16:22:54 -262.844295 15.9910 BFGS: 101 16:22:54 -263.630197 15.9038 BFGS: 102 16:22:54 -264.412165 15.8168 BFGS: 103 16:22:54 -265.195992 15.7227 BFGS: 104 16:22:54 -265.976225 15.6337 BFGS: 105 16:22:54 -266.759878 15.5322 BFGS: 106 16:22:54 -267.538298 15.4355 BFGS: 107 16:22:54 -268.321578 15.3283 BFGS: 108 16:22:54 -269.099176 15.2283 BFGS: 109 16:22:54 -269.882711 15.1165 BFGS: 110 16:22:54 -270.660814 15.0176 BFGS: 111 16:22:54 -271.444749 14.9072 BFGS: 112 16:22:54 -272.226669 14.8017 BFGS: 113 16:22:54 -273.012540 14.6924 BFGS: 114 16:22:54 -273.796232 14.5948 BFGS: 115 16:22:54 -274.585098 14.4828 BFGS: 116 16:22:54 -275.370274 14.3918 BFGS: 117 16:22:54 -276.159199 14.2943 BFGS: 118 16:22:54 -276.947650 14.1827 BFGS: 119 16:22:54 -277.730940 14.0716 BFGS: 120 16:22:54 -278.510195 13.9578 BFGS: 121 16:22:54 -279.283452 13.8432 BFGS: 122 16:22:54 -280.050032 13.7274 BFGS: 123 16:22:54 -280.808889 13.6296 BFGS: 124 16:22:55 -281.561048 13.5122 BFGS: 125 16:22:55 -282.304607 13.3961 BFGS: 126 16:22:55 -283.038348 13.2811 BFGS: 127 16:22:55 -283.759571 13.1687 BFGS: 128 16:22:55 -284.464039 13.0597 BFGS: 129 16:22:55 -285.140961 12.9563 BFGS: 130 16:22:55 -285.751117 12.8727 BFGS: 131 16:22:55 -286.426676 12.7768 BFGS: 132 16:22:55 -287.196948 12.6872 BFGS: 133 16:22:55 -288.046429 12.5964 BFGS: 134 16:22:55 -288.941532 12.5183 BFGS: 135 16:22:55 -289.837173 12.4421 BFGS: 136 16:22:55 -290.743498 12.3732 BFGS: 137 16:22:55 -291.651306 12.3154 BFGS: 138 16:22:55 -292.559306 12.2691 BFGS: 139 16:22:55 -293.471763 12.2361 BFGS: 140 16:22:55 -294.395310 12.2169 BFGS: 141 16:22:55 -295.336782 12.2210 BFGS: 142 16:22:55 -296.306564 12.2369 BFGS: 143 16:22:55 -297.299697 12.2618 BFGS: 144 16:22:55 -298.314224 12.3014 BFGS: 145 16:22:55 -299.356108 12.3582 BFGS: 146 16:22:56 -300.417882 12.4295 BFGS: 147 16:22:56 -301.508529 12.5223 BFGS: 148 16:22:56 -302.621818 12.6228 BFGS: 149 16:22:56 -303.748806 12.7402 BFGS: 150 16:22:56 -304.894408 12.8700 BFGS: 151 16:22:56 -306.053857 13.0120 BFGS: 152 16:22:56 -307.226286 13.1642 BFGS: 153 16:22:56 -308.411889 13.3256 BFGS: 154 16:22:56 -309.607531 13.4939 BFGS: 155 16:22:56 -310.813202 13.6675 BFGS: 156 16:22:56 -312.028473 13.8450 BFGS: 157 16:22:56 -313.253686 14.0424 BFGS: 158 16:22:56 -314.496860 14.2292 BFGS: 159 16:22:56 -315.755278 14.4110 BFGS: 160 16:22:56 -317.014846 14.5972 BFGS: 161 16:22:56 -318.285012 14.7800 BFGS: 162 16:22:56 -319.567053 14.9737 BFGS: 163 16:22:56 -320.853094 15.1598 BFGS: 164 16:22:56 -322.156765 15.3358 BFGS: 165 16:22:56 -323.474983 15.5146 BFGS: 166 16:22:56 -324.804272 15.6920 BFGS: 167 16:22:56 -326.146555 15.8684 BFGS: 168 16:22:57 -327.502127 16.0439 BFGS: 169 16:22:57 -328.871294 16.2184 BFGS: 170 16:22:57 -330.254390 16.3919 BFGS: 171 16:22:57 -331.652331 16.5660 BFGS: 172 16:22:57 -333.068551 16.7422 BFGS: 173 16:22:57 -334.496371 16.9222 BFGS: 174 16:22:57 -335.944597 17.0902 BFGS: 175 16:22:57 -337.405750 17.2616 BFGS: 176 16:22:57 -338.878862 17.4303 BFGS: 177 16:22:57 -340.369483 17.6095 BFGS: 178 16:22:57 -341.877908 17.7979 BFGS: 179 16:22:57 -343.398829 17.9624 BFGS: 180 16:22:57 -344.938963 18.1258 BFGS: 181 16:22:57 -346.495811 18.2887 BFGS: 182 16:22:57 -348.068224 18.4502 BFGS: 183 16:22:57 -349.657020 18.6099 BFGS: 184 16:22:57 -351.262706 18.7679 BFGS: 185 16:22:57 -352.885143 18.9242 BFGS: 186 16:22:57 -354.524206 19.0786 BFGS: 187 16:22:58 -356.179982 19.2308 BFGS: 188 16:22:58 -357.852560 19.3807 BFGS: 189 16:22:58 -359.542142 19.5396 BFGS: 190 16:22:58 -361.244681 19.7002 BFGS: 191 16:22:58 -362.970473 19.8607 BFGS: 192 16:22:58 -364.714588 19.9980 BFGS: 193 16:22:58 -366.475648 20.1399 BFGS: 194 16:22:58 -368.221003 20.2832 BFGS: 195 16:22:58 -369.973638 20.4027 BFGS: 196 16:22:58 -371.792945 20.5174 BFGS: 197 16:22:58 -373.636121 20.6598 BFGS: 198 16:22:58 -375.465430 20.7810 BFGS: 199 16:22:58 -377.305683 20.8898 BFGS: 200 16:22:58 -379.165516 20.9973 BFGS: 201 16:22:58 -381.031704 21.0981 BFGS: 202 16:22:58 -382.891811 21.1972 BFGS: 203 16:22:58 -384.668494 21.3130 BFGS: 204 16:22:58 -385.954016 21.5989 BFGS: 205 16:22:58 -388.161586 21.6639 BFGS: 206 16:22:59 -390.448056 21.7426 BFGS: 207 16:22:59 -392.793769 21.8172 BFGS: 208 16:22:59 -395.184139 21.8839 BFGS: 209 16:22:59 -397.596783 21.9404 BFGS: 210 16:22:59 -399.989386 21.9859 BFGS: 211 16:22:59 -402.206086 22.0133 BFGS: 212 16:22:59 -403.897924 22.0141 BFGS: 213 16:22:59 -405.606859 21.9756 BFGS: 214 16:22:59 -407.198332 21.9183 BFGS: 215 16:22:59 -408.824456 21.8581 BFGS: 216 16:22:59 -410.474924 21.7906 BFGS: 217 16:22:59 -412.167452 21.7147 BFGS: 218 16:22:59 -413.906267 21.6288 BFGS: 219 16:22:59 -415.695264 21.5374 BFGS: 220 16:22:59 -417.539335 21.4207 BFGS: 221 16:22:59 -419.429636 21.3075 BFGS: 222 16:22:59 -421.358190 21.1625 BFGS: 223 16:22:59 -423.349924 21.0282 BFGS: 224 16:23:00 -425.381182 20.8690 BFGS: 225 16:23:00 -427.421662 20.6694 BFGS: 226 16:23:00 -429.419691 20.4385 BFGS: 227 16:23:00 -431.377932 20.1992 BFGS: 228 16:23:00 -433.297540 19.9468 BFGS: 229 16:23:00 -435.180664 19.6845 BFGS: 230 16:23:00 -437.025143 19.4118 BFGS: 231 16:23:00 -438.841982 19.1302 BFGS: 232 16:23:00 -440.630988 19.5892 BFGS: 233 16:23:00 -442.393952 20.9819 BFGS: 234 16:23:00 -444.132155 22.3823 BFGS: 235 16:23:00 -445.847381 23.7894 BFGS: 236 16:23:00 -447.542414 25.2021 BFGS: 237 16:23:00 -449.220980 26.6212 BFGS: 238 16:23:00 -450.881305 28.0579 BFGS: 239 16:23:00 -452.526115 29.4944 BFGS: 240 16:23:00 -454.161467 30.9375 BFGS: 241 16:23:01 -455.786580 32.3849 BFGS: 242 16:23:01 -457.403815 33.8379 BFGS: 243 16:23:01 -459.014110 35.2951 BFGS: 244 16:23:01 -460.618796 36.7579 BFGS: 245 16:23:01 -462.219802 38.2318 BFGS: 246 16:23:01 -463.810219 39.7040 BFGS: 247 16:23:01 -465.405275 41.2017 BFGS: 248 16:23:01 -467.005816 42.7275 BFGS: 249 16:23:01 -468.604202 44.2947 BFGS: 250 16:23:01 -470.207612 45.9062 BFGS: 251 16:23:01 -471.816443 47.5552 BFGS: 252 16:23:01 -473.429407 49.2390 BFGS: 253 16:23:01 -475.038753 50.9523 BFGS: 254 16:23:01 -476.644002 52.7002 BFGS: 255 16:23:01 -478.240048 54.4751 BFGS: 256 16:23:01 -479.816861 56.2689 BFGS: 257 16:23:01 -481.381591 58.0718 BFGS: 258 16:23:02 -482.922313 59.9013 BFGS: 259 16:23:02 -484.439579 61.7423 BFGS: 260 16:23:02 -485.928890 63.5793 BFGS: 261 16:23:02 -487.392923 65.4157 BFGS: 262 16:23:02 -488.819605 67.2302 BFGS: 263 16:23:02 -490.226383 69.0279 BFGS: 264 16:23:02 -491.606862 70.7928 BFGS: 265 16:23:02 -492.965375 72.5077 BFGS: 266 16:23:02 -494.297433 74.1704 BFGS: 267 16:23:02 -495.600555 75.7871 BFGS: 268 16:23:02 -496.885705 77.3541 BFGS: 269 16:23:02 -498.157212 78.8711 BFGS: 270 16:23:02 -499.428106 80.3467 BFGS: 271 16:23:02 -500.676926 81.7687 BFGS: 272 16:23:02 -501.941348 83.1774 BFGS: 273 16:23:02 -503.215158 84.5614 BFGS: 274 16:23:03 -504.516237 85.9331 BFGS: 275 16:23:03 -505.846424 87.2775 BFGS: 276 16:23:03 -507.200739 88.5928 BFGS: 277 16:23:03 -508.571778 89.8295 BFGS: 278 16:23:03 -509.974062 91.0267 BFGS: 279 16:23:03 -511.402278 92.1633 BFGS: 280 16:23:03 -512.854345 93.2435 BFGS: 281 16:23:03 -514.328398 94.2336 BFGS: 282 16:23:03 -515.814286 95.1175 BFGS: 283 16:23:03 -517.298792 95.8888 BFGS: 284 16:23:03 -518.791408 96.5447 BFGS: 285 16:23:03 -520.290469 97.0735 BFGS: 286 16:23:03 -521.791881 97.4673 BFGS: 287 16:23:03 -523.292845 97.7239 BFGS: 288 16:23:04 -524.791935 97.8440 BFGS: 289 16:23:04 -526.278526 97.8251 BFGS: 290 16:23:04 -527.766165 97.6980 BFGS: 291 16:23:04 -529.253337 97.4488 BFGS: 292 16:23:04 -530.738921 97.0741 BFGS: 293 16:23:04 -532.217511 96.5885 BFGS: 294 16:23:04 -533.688245 96.0048 BFGS: 295 16:23:04 -535.150621 95.3241 BFGS: 296 16:23:04 -536.586511 94.5888 BFGS: 297 16:23:04 -538.016734 93.7988 BFGS: 298 16:23:04 -539.438250 92.9566 BFGS: 299 16:23:04 -540.840830 92.0566 BFGS: 300 16:23:04 -542.222947 91.1367 BFGS: 301 16:23:04 -543.567636 90.1766 BFGS: 302 16:23:05 -544.878177 89.2163 BFGS: 303 16:23:05 -546.131775 88.2526 BFGS: 304 16:23:05 -547.294330 87.3060 BFGS: 305 16:23:05 -548.391770 86.3657 BFGS: 306 16:23:05 -549.446199 85.4574 BFGS: 307 16:23:05 -550.471474 84.5590 BFGS: 308 16:23:05 -551.479101 83.6562 BFGS: 309 16:23:05 -552.480386 82.7333 BFGS: 310 16:23:05 -553.486807 81.7744 BFGS: 311 16:23:05 -554.519542 80.7481 BFGS: 312 16:23:05 -555.575976 79.6732 BFGS: 313 16:23:05 -556.670137 78.5096 BFGS: 314 16:23:05 -557.806786 77.2676 BFGS: 315 16:23:05 -558.996265 75.9399 BFGS: 316 16:23:06 -560.249432 74.5204 BFGS: 317 16:23:06 -561.579347 73.0000 BFGS: 318 16:23:06 -563.006977 71.3832 BFGS: 319 16:23:06 -564.538060 69.6634 BFGS: 320 16:23:06 -566.191001 67.8498 BFGS: 321 16:23:06 -567.986961 65.9496 BFGS: 322 16:23:06 -569.943799 63.9801 BFGS: 323 16:23:06 -572.082040 61.9657 BFGS: 324 16:23:06 -574.426696 59.9361 BFGS: 325 16:23:06 -576.988374 57.9316 BFGS: 326 16:23:06 -579.765746 56.0063 BFGS: 327 16:23:06 -582.779291 54.1756 BFGS: 328 16:23:06 -586.026450 52.4843 BFGS: 329 16:23:07 -589.524605 50.9546 BFGS: 330 16:23:07 -593.275667 49.6323 BFGS: 331 16:23:07 -597.281179 48.5147 BFGS: 332 16:23:07 -601.537097 47.6275 BFGS: 333 16:23:07 -606.026229 46.9784 BFGS: 334 16:23:07 -610.736227 46.5629 BFGS: 335 16:23:07 -615.640429 46.3744 BFGS: 336 16:23:07 -620.627835 46.4026 BFGS: 337 16:23:07 -625.648812 46.6360 BFGS: 338 16:23:07 -630.694567 47.0467 BFGS: 339 16:23:07 -635.750858 47.6124 BFGS: 340 16:23:07 -640.807524 48.2882 BFGS: 341 16:23:07 -645.853471 49.0582 BFGS: 342 16:23:08 -650.913957 49.9205 BFGS: 343 16:23:08 -656.005890 50.8530 BFGS: 344 16:23:08 -661.168685 51.8685 BFGS: 345 16:23:08 -666.426288 52.9337 BFGS: 346 16:23:08 -671.780895 54.0600 BFGS: 347 16:23:08 -677.138024 55.1844 BFGS: 348 16:23:08 -682.768856 56.3306 BFGS: 349 16:23:08 -687.656033 56.9164 BFGS: 350 16:23:08 -691.820600 57.0514 BFGS: 351 16:23:08 -695.664131 56.8463 BFGS: 352 16:23:08 -699.299626 56.5682 BFGS: 353 16:23:08 -702.809348 56.2137 BFGS: 354 16:23:09 -706.242714 55.8959 BFGS: 355 16:23:09 -709.647746 55.5976 BFGS: 356 16:23:09 -713.066830 55.3544 BFGS: 357 16:23:09 -716.512940 55.1587 BFGS: 358 16:23:09 -720.053255 55.0153 BFGS: 359 16:23:09 -723.718973 54.9014 BFGS: 360 16:23:09 -727.279838 54.8138 BFGS: 361 16:23:09 -730.662330 54.7316 BFGS: 362 16:23:09 -733.916009 54.6304 BFGS: 363 16:23:09 -737.074067 54.5136 BFGS: 364 16:23:09 -740.152862 54.3541 BFGS: 365 16:23:10 -743.172598 54.1836 BFGS: 366 16:23:10 -746.145938 53.9697 BFGS: 367 16:23:10 -749.077559 53.7440 BFGS: 368 16:23:10 -751.964655 53.5144 BFGS: 369 16:23:10 -754.815386 53.2727 BFGS: 370 16:23:10 -757.633948 53.0293 BFGS: 371 16:23:10 -760.421164 52.7903 BFGS: 372 16:23:10 -763.179084 52.5610 BFGS: 373 16:23:10 -765.911330 52.3456 BFGS: 374 16:23:10 -768.610855 52.1309 BFGS: 375 16:23:10 -771.298737 51.9350 BFGS: 376 16:23:11 -773.971393 51.7595 BFGS: 377 16:23:11 -776.632711 51.5978 BFGS: 378 16:23:11 -779.279330 51.4526 BFGS: 379 16:23:11 -781.920965 51.2800 BFGS: 380 16:23:11 -784.561033 51.1269 BFGS: 381 16:23:11 -787.215243 50.9093 BFGS: 382 16:23:11 -789.906926 50.7500 BFGS: 383 16:23:11 -792.668894 50.8968 BFGS: 384 16:23:11 -795.429591 52.2878 BFGS: 385 16:23:11 -798.227924 53.5630 BFGS: 386 16:23:11 -801.044771 54.8752 BFGS: 387 16:23:12 -803.908036 56.0381 BFGS: 388 16:23:12 -806.828123 57.2491 BFGS: 389 16:23:12 -809.840603 58.2656 BFGS: 390 16:23:12 -812.950211 59.3454 BFGS: 391 16:23:12 -816.209567 60.1585 BFGS: 392 16:23:12 -819.611033 61.0067 BFGS: 393 16:23:12 -823.219715 61.5117 BFGS: 394 16:23:12 -827.014100 61.9850 BFGS: 395 16:23:12 -831.012599 62.1512 BFGS: 396 16:23:12 -835.309157 61.8815 BFGS: 397 16:23:12 -839.522529 61.9197 BFGS: 398 16:23:13 -844.267702 60.4154 BFGS: 399 16:23:13 -849.394679 59.3237 BFGS: 400 16:23:13 -854.389924 56.9372 BFGS: 401 16:23:13 -858.745327 55.1618 BFGS: 402 16:23:13 -862.602204 53.1730 BFGS: 403 16:23:13 -866.124345 51.4840 BFGS: 404 16:23:13 -869.418722 49.8370 BFGS: 405 16:23:13 -872.505662 50.4663 BFGS: 406 16:23:13 -875.440068 51.2520 BFGS: 407 16:23:13 -878.225646 52.2673 BFGS: 408 16:23:13 -880.898220 53.3988 BFGS: 409 16:23:14 -883.498017 54.7054 BFGS: 410 16:23:14 -886.047841 56.1465 BFGS: 411 16:23:14 -888.571580 57.7480 BFGS: 412 16:23:14 -891.091187 59.4954 BFGS: 413 16:23:14 -893.628560 61.4064 BFGS: 414 16:23:14 -896.189599 63.4623 BFGS: 415 16:23:14 -898.812908 65.6897 BFGS: 416 16:23:14 -901.491665 68.0597 BFGS: 417 16:23:14 -904.284176 70.5563 BFGS: 418 16:23:14 -907.162798 73.1467 BFGS: 419 16:23:14 -910.222159 75.8185 BFGS: 420 16:23:15 -913.407700 78.5139 BFGS: 421 16:23:15 -916.853837 81.1936 BFGS: 422 16:23:15 -920.498815 83.7864 BFGS: 423 16:23:15 -924.469841 86.2610 BFGS: 424 16:23:15 -928.741700 88.4755 BFGS: 425 16:23:15 -933.330445 90.3477 BFGS: 426 16:23:15 -938.113863 91.7114 BFGS: 427 16:23:15 -942.923441 92.5383 BFGS: 428 16:23:15 -947.630713 92.9929 BFGS: 429 16:23:15 -952.202079 93.2508 BFGS: 430 16:23:16 -956.661072 93.3725 BFGS: 431 16:23:16 -961.037512 93.3732 BFGS: 432 16:23:16 -965.345090 93.3004 BFGS: 433 16:23:16 -969.593873 93.1755 BFGS: 434 16:23:16 -973.787107 93.0015 BFGS: 435 16:23:16 -977.953032 92.8079 BFGS: 436 16:23:16 -982.117717 92.4997 BFGS: 437 16:23:16 -986.313090 92.1686 BFGS: 438 16:23:16 -990.562395 91.9376 BFGS: 439 16:23:16 -994.888474 91.9416 BFGS: 440 16:23:17 -999.275526 92.1837 BFGS: 441 16:23:17 -1003.697318 92.6223 BFGS: 442 16:23:17 -1008.133860 93.2049 BFGS: 443 16:23:17 -1012.567434 93.8210 BFGS: 444 16:23:17 -1016.997601 94.6223 BFGS: 445 16:23:17 -1021.317618 95.6150 BFGS: 446 16:23:17 -1025.413679 96.7772 BFGS: 447 16:23:17 -1029.390165 98.0557 BFGS: 448 16:23:17 -1033.334397 99.3711 BFGS: 449 16:23:17 -1037.296762 100.6709 BFGS: 450 16:23:18 -1041.348415 101.9578 BFGS: 451 16:23:18 -1045.492864 103.1826 BFGS: 452 16:23:18 -1049.757137 104.4028 BFGS: 453 16:23:18 -1054.150640 105.6295 BFGS: 454 16:23:18 -1058.680823 106.8933 BFGS: 455 16:23:18 -1063.174771 108.1687 BFGS: 456 16:23:18 -1067.614086 109.4681 BFGS: 457 16:23:18 -1071.998037 110.7992 BFGS: 458 16:23:18 -1076.323372 112.1751 BFGS: 459 16:23:19 -1080.606980 113.6031 BFGS: 460 16:23:19 -1084.847310 115.0800 BFGS: 461 16:23:19 -1089.060363 116.5806 BFGS: 462 16:23:19 -1093.244309 118.1520 BFGS: 463 16:23:19 -1097.406223 119.7494 BFGS: 464 16:23:19 -1101.551464 121.3802 BFGS: 465 16:23:19 -1105.680190 123.0387 BFGS: 466 16:23:19 -1109.795422 124.7233 BFGS: 467 16:23:20 -1113.899878 126.4338 BFGS: 468 16:23:20 -1117.983020 128.1614 BFGS: 469 16:23:20 -1122.050573 129.9009 BFGS: 470 16:23:20 -1126.087874 131.6358 BFGS: 471 16:23:20 -1130.105105 133.4083 BFGS: 472 16:23:20 -1134.096937 135.1411 BFGS: 473 16:23:20 -1138.078987 136.8788 BFGS: 474 16:23:20 -1142.006323 138.5324 BFGS: 475 16:23:20 -1145.938162 140.2404 BFGS: 476 16:23:21 -1149.767776 141.7339 BFGS: 477 16:23:21 -1153.662068 143.4250 BFGS: 478 16:23:21 -1157.381604 144.6813 BFGS: 479 16:23:21 -1161.202051 146.2098 BFGS: 480 16:23:21 -1164.867687 147.3325 BFGS: 481 16:23:21 -1168.578976 148.5388 BFGS: 482 16:23:21 -1172.211835 149.4198 BFGS: 483 16:23:21 -1175.845714 150.2153 BFGS: 484 16:23:22 -1179.426100 150.7335 BFGS: 485 16:23:22 -1183.017525 151.0812 BFGS: 486 16:23:22 -1186.589678 151.0892 BFGS: 487 16:23:22 -1190.202272 150.8498 BFGS: 488 16:23:22 -1193.829914 150.2222 BFGS: 489 16:23:22 -1197.559879 149.2776 BFGS: 490 16:23:22 -1201.404408 147.8308 BFGS: 491 16:23:22 -1205.446915 145.9381 BFGS: 492 16:23:23 -1209.715354 143.3706 BFGS: 493 16:23:23 -1214.369389 140.2177 BFGS: 494 16:23:23 -1219.542069 136.0853 BFGS: 495 16:23:23 -1225.484422 131.1141 BFGS: 496 16:23:23 -1232.574930 129.5307 BFGS: 497 16:23:23 -1241.806156 131.5840 BFGS: 498 16:23:23 -1251.849848 128.4912 BFGS: 499 16:23:24 -1267.296511 120.9857 BFGS: 500 16:23:24 -1279.848694 117.0350 BFGS: 501 16:23:24 -1288.199484 108.2068 BFGS: 502 16:23:24 -1295.796826 97.7212 BFGS: 503 16:23:24 -1302.560022 86.6926 BFGS: 504 16:23:24 -1309.945359 74.4951 BFGS: 505 16:23:24 -1318.373725 75.4404 BFGS: 506 16:23:24 -1326.409281 78.5387 BFGS: 507 16:23:25 -1334.668971 78.0598 BFGS: 508 16:23:25 -1341.306468 75.4392 BFGS: 509 16:23:25 -1346.912637 72.0709 BFGS: 510 16:23:25 -1352.137355 68.1427 BFGS: 511 16:23:25 -1357.281694 63.6637 BFGS: 512 16:23:25 -1362.551936 58.3474 BFGS: 513 16:23:25 -1367.392680 52.7089 BFGS: 514 16:23:26 -1371.588289 47.0072 BFGS: 515 16:23:26 -1375.307090 44.6869 BFGS: 516 16:23:26 -1378.735320 44.3377 BFGS: 517 16:23:26 -1382.207817 47.4756 BFGS: 518 16:23:26 -1385.274014 46.1034 BFGS: 519 16:23:26 -1388.158009 46.5266 BFGS: 520 16:23:26 -1390.619337 45.6214 BFGS: 521 16:23:27 -1392.588464 45.0287 BFGS: 522 16:23:27 -1394.058843 44.1849 BFGS: 523 16:23:27 -1395.159743 43.7764 BFGS: 524 16:23:27 -1396.080899 43.6658 BFGS: 525 16:23:27 -1397.114172 44.6420 BFGS: 526 16:23:27 -1398.767698 46.6551 BFGS: 527 16:23:27 -1401.468441 50.2033 BFGS: 528 16:23:28 -1404.470169 53.3309 BFGS: 529 16:23:28 -1407.996564 56.6670 BFGS: 530 16:23:28 -1411.959514 58.4070 BFGS: 531 16:23:28 -1416.326442 60.4495 BFGS: 532 16:23:28 -1421.005793 60.8955 BFGS: 533 16:23:28 -1426.019422 62.3286 BFGS: 534 16:23:28 -1431.175629 61.4102 BFGS: 535 16:23:29 -1436.296897 64.8075 BFGS: 536 16:23:29 -1441.339265 66.0550 BFGS: 537 16:23:29 -1446.171133 65.5858 BFGS: 538 16:23:29 -1451.235824 64.2840 BFGS: 539 16:23:29 -1456.965037 62.6671 BFGS: 540 16:23:29 -1463.496941 60.5803 BFGS: 541 16:23:29 -1471.114535 63.6259 BFGS: 542 16:23:30 -1479.955199 66.5070 BFGS: 543 16:23:30 -1489.787753 65.1510 BFGS: 544 16:23:30 -1500.354004 59.6729 BFGS: 545 16:23:30 -1512.176533 50.3486 BFGS: 546 16:23:30 -1521.920882 52.2551 BFGS: 547 16:23:30 -1530.454192 54.7031 BFGS: 548 16:23:30 -1538.665738 58.3780 BFGS: 549 16:23:31 -1546.636273 61.7667 BFGS: 550 16:23:31 -1554.475763 64.9486 BFGS: 551 16:23:31 -1562.213015 67.9459 BFGS: 552 16:23:31 -1569.880104 70.7047 BFGS: 553 16:23:31 -1577.468484 73.1707 BFGS: 554 16:23:31 -1584.970863 75.2775 BFGS: 555 16:23:31 -1592.380107 76.9908 BFGS: 556 16:23:32 -1599.696799 78.2896 BFGS: 557 16:23:32 -1606.924007 79.1316 BFGS: 558 16:23:32 -1614.059841 79.5415 BFGS: 559 16:23:32 -1621.094835 79.5601 BFGS: 560 16:23:32 -1628.062215 79.1633 BFGS: 561 16:23:32 -1634.926638 78.4304 BFGS: 562 16:23:33 -1641.706183 77.3519 BFGS: 563 16:23:33 -1648.341075 76.0136 BFGS: 564 16:23:33 -1654.830618 74.3517 BFGS: 565 16:23:33 -1661.161584 72.3936 BFGS: 566 16:23:33 -1667.292235 70.1260 BFGS: 567 16:23:33 -1673.186974 71.5564 BFGS: 568 16:23:34 -1678.814229 73.5530 BFGS: 569 16:23:34 -1684.124319 74.9310 BFGS: 570 16:23:34 -1689.103044 75.7621 BFGS: 571 16:23:34 -1693.722523 75.9863 BFGS: 572 16:23:34 -1697.911006 75.5680 BFGS: 573 16:23:34 -1701.735228 74.7900 BFGS: 574 16:23:35 -1705.153308 73.4124 BFGS: 575 16:23:35 -1708.286342 71.8347 BFGS: 576 16:23:35 -1711.193677 69.4901 BFGS: 577 16:23:35 -1714.167072 66.6503 BFGS: 578 16:23:35 -1717.726614 62.2333 BFGS: 579 16:23:35 -1721.406338 58.3167 BFGS: 580 16:23:35 -1724.917943 50.2934 BFGS: 581 16:23:36 -1726.762365 43.9074 BFGS: 582 16:23:36 -1727.821373 37.6025 BFGS: 583 16:23:36 -1728.421039 36.4146 BFGS: 584 16:23:36 -1728.888888 37.0906 BFGS: 585 16:23:36 -1729.246789 40.4543 BFGS: 586 16:23:36 -1729.655031 43.7048 BFGS: 587 16:23:37 -1730.358207 48.5780 BFGS: 588 16:23:37 -1731.763956 53.2128 BFGS: 589 16:23:37 -1733.711560 55.0236 BFGS: 590 16:23:37 -1735.159359 48.5925 BFGS: 591 16:23:37 -1735.981014 41.2065 BFGS: 592 16:23:37 -1736.258262 37.6661 BFGS: 593 16:23:38 -1736.747334 33.5516 BFGS: 594 16:23:38 -1737.775983 29.4160 BFGS: 595 16:23:38 -1740.244212 30.9529 BFGS: 596 16:23:38 -1745.398252 31.3355 BFGS: 597 16:23:38 -1751.871702 29.2216 BFGS: 598 16:23:38 -1758.584134 32.2621 BFGS: 599 16:23:39 -1764.911167 33.0488 BFGS: 600 16:23:39 -1768.015360 29.1092 BFGS: 601 16:23:39 -1769.765128 25.3663 BFGS: 602 16:23:39 -1771.015310 21.5315 BFGS: 603 16:23:39 -1771.984211 21.7723 BFGS: 604 16:23:39 -1772.779202 22.2915 BFGS: 605 16:23:40 -1773.453572 22.7345 BFGS: 606 16:23:40 -1774.038181 23.0616 BFGS: 607 16:23:40 -1774.552214 23.2409 BFGS: 608 16:23:40 -1775.008275 23.2071 BFGS: 609 16:23:40 -1775.412091 22.8988 BFGS: 610 16:23:40 -1775.758003 22.2416 BFGS: 611 16:23:41 -1776.021807 21.1387 BFGS: 612 16:23:41 -1776.127336 20.5505 BFGS: 613 16:23:41 -1776.178600 19.8752 BFGS: 614 16:23:41 -1776.184832 19.9052 BFGS: 615 16:23:41 -1776.190082 19.8678 BFGS: 616 16:23:41 -1776.191280 19.8636 BFGS: 617 16:23:42 -1776.197303 19.7779 BFGS: 618 16:23:42 -1776.205124 19.7176 BFGS: 619 16:23:42 -1776.231423 19.5254 BFGS: 620 16:23:42 -1776.292823 19.1921 BFGS: 621 16:23:42 -1776.461335 18.4428 BFGS: 622 16:23:42 -1776.876248 16.9334 BFGS: 623 16:23:43 -1777.702582 14.8611 BFGS: 624 16:23:43 -1779.412020 11.9544 BFGS: 625 16:23:43 -1782.020260 13.8129 BFGS: 626 16:23:43 -1783.152166 11.8288 BFGS: 627 16:23:43 -1783.924777 9.3451 BFGS: 628 16:23:43 -1784.387612 9.2760 BFGS: 629 16:23:44 -1784.549254 9.1181 BFGS: 630 16:23:44 -1784.570241 9.0611 BFGS: 631 16:23:44 -1784.726415 8.5965 BFGS: 632 16:23:44 -1784.885448 8.1313 BFGS: 633 16:23:44 -1785.099965 7.5766 BFGS: 634 16:23:44 -1785.197015 8.8786 BFGS: 635 16:23:45 -1785.224408 8.8551 BFGS: 636 16:23:45 -1785.232459 8.5906 BFGS: 637 16:23:45 -1785.235552 8.2729 BFGS: 638 16:23:45 -1785.235697 8.2532 BFGS: 639 16:23:45 -1785.237887 8.0647 BFGS: 640 16:23:45 -1785.240490 7.9456 BFGS: 641 16:23:46 -1785.249615 7.8937 BFGS: 642 16:23:46 -1785.270159 7.8786 BFGS: 643 16:23:46 -1785.324748 7.7990 BFGS: 644 16:23:46 -1785.456983 7.5420 BFGS: 645 16:23:46 -1785.765824 6.8543 BFGS: 646 16:23:46 -1786.375281 6.7267 BFGS: 647 16:23:47 -1787.248037 8.6482 BFGS: 648 16:23:47 -1787.913099 6.7422 BFGS: 649 16:23:47 -1788.105549 3.0214 BFGS: 650 16:23:47 -1788.127100 2.7727 BFGS: 651 16:23:47 -1788.129180 2.7645 BFGS: 652 16:23:47 -1788.130053 2.7647 BFGS: 653 16:23:48 -1788.130539 2.7593 BFGS: 654 16:23:48 -1788.130731 2.7550 BFGS: 655 16:23:48 -1788.130847 2.7471 BFGS: 656 16:23:48 -1788.130851 2.7473 BFGS: 657 16:23:48 -1788.130859 2.7475 BFGS: 658 16:23:48 -1788.130870 2.7479 BFGS: 659 16:23:48 -1788.130906 2.7479 BFGS: 660 16:23:49 -1788.130994 2.7468 BFGS: 661 16:23:49 -1788.131232 2.7406 BFGS: 662 16:23:49 -1788.131841 2.7207 BFGS: 663 16:23:49 -1788.133407 2.6619 BFGS: 664 16:23:49 -1788.137261 2.5048 BFGS: 665 16:23:49 -1788.145943 2.1267 BFGS: 666 16:23:50 -1788.161688 1.3874 BFGS: 667 16:23:50 -1788.180128 0.5702 BFGS: 668 16:23:50 -1788.190615 0.2769 BFGS: 669 16:23:50 -1788.192731 0.0989 BFGS: 670 16:23:50 -1788.192868 0.0164 BFGS: 671 16:23:50 -1788.192870 0.0031 BFGS: 672 16:23:51 -1788.192870 0.0005 BFGS: 673 16:23:51 -1788.192870 0.0000 BFGS: 674 16:23:51 -1788.192870 0.0000 BFGS: 675 16:23:51 -1788.192870 0.0000 BFGS: 676 16:23:51 -1788.192870 0.0000 BFGS: 677 16:23:51 -1788.192870 0.0000 BFGS: 678 16:23:52 -1788.192870 0.0000 Minimization converged after 678 steps. Maximum force component: 1.2540340510913857e-08 eV/Angstrom Maximum stress component: 8.031451145027707e-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 1.46621945e-01 2.50000000e-01] [6.25000000e-01 8.53378055e-01 7.50000000e-01] [6.25000000e-01 1.46621945e-01 2.50000000e-01] [8.75000000e-01 8.53378055e-01 7.50000000e-01] [1.25000000e-01 8.53378055e-01 7.50000000e-01] [3.75000000e-01 1.46621945e-01 2.50000000e-01] [3.75000000e-01 8.53378055e-01 7.50000000e-01] [1.25000000e-01 1.46621945e-01 2.50000000e-01] [6.25000000e-01 8.53378055e-01 2.50000000e-01] [8.75000000e-01 1.46621945e-01 7.50000000e-01] [8.75000000e-01 8.53378055e-01 2.50000000e-01] [6.25000000e-01 1.46621945e-01 7.50000000e-01] [3.75000000e-01 1.46621945e-01 7.50000000e-01] [1.25000000e-01 8.53378055e-01 2.50000000e-01] [1.25000000e-01 1.46621945e-01 7.50000000e-01] [3.75000000e-01 8.53378055e-01 2.50000000e-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] [1.14310588e-34 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([[5.312509876157099, -1.876849189756934e-34, 0.0], [-1.6429709345649016e-34, 2.3147562925551144, 0.0], [0.0, 0.0, 2.747004593911637]]) forces = [[ 1.48640458e-09 2.23495353e-09 -8.81806612e-10] [-1.48640458e-09 -2.23495353e-09 -8.81806612e-10] [-1.48640458e-09 2.23495353e-09 8.81806612e-10] [ 1.48640458e-09 -2.23495353e-09 8.81806612e-10] [-1.48640458e-09 -2.23495353e-09 8.81806612e-10] [ 1.48640458e-09 2.23495353e-09 8.81806612e-10] [ 1.48640458e-09 -2.23495353e-09 -8.81806612e-10] [-1.48640458e-09 2.23495353e-09 -8.81806612e-10] [ 1.76260558e-09 6.68295878e-10 -1.86022313e-09] [-1.76260558e-09 -6.68295878e-10 -1.86022313e-09] [-1.76260558e-09 6.68295878e-10 1.86022313e-09] [ 1.76260558e-09 -6.68295878e-10 1.86022313e-09] [-1.76260558e-09 -6.68295878e-10 1.86022313e-09] [ 1.76260558e-09 6.68295878e-10 1.86022313e-09] [ 1.76260558e-09 -6.68295878e-10 -1.86022313e-09] [-1.76260558e-09 6.68295878e-10 -1.86022313e-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] [-1.75333475e-09 1.46081660e-29 3.46720725e-29] [ 1.75333475e-09 -1.46081660e-29 0.00000000e+00] [ 1.75333475e-09 -6.19433184e-44 -3.46720725e-29] [-1.75333475e-09 6.19433184e-44 0.00000000e+00] [ 1.28607434e-43 -1.81193020e-09 0.00000000e+00] [-1.28607434e-43 1.81193020e-09 4.33400906e-30] [-5.02899762e-29 1.81193020e-09 0.00000000e+00] [-1.71824085e-28 -1.81193020e-09 0.00000000e+00] [-2.04731598e-44 2.88443176e-10 1.25403405e-08] [ 2.04731598e-44 -2.88443176e-10 1.25403405e-08] [-2.04731598e-44 2.88443176e-10 -1.25403405e-08] [ 2.04731598e-44 -2.88443176e-10 -1.25403405e-08]] stress = [-8.03145115e-10 6.81538469e-10 -7.35995251e-10 0.00000000e+00 0.00000000e+00 5.13198522e-31] energy per atom = -55.88102719369439 =============================================== ==== 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 16:23:54 91.742848 560.7376 BFGS: 1 16:23:54 -69.349954 279.4311 BFGS: 2 16:23:54 -104.358023 257.1285 BFGS: 3 16:23:54 -126.616318 205.7929 BFGS: 4 16:23:54 -158.389080 101.8108 BFGS: 5 16:23:54 -178.417872 73.3399 BFGS: 6 16:23:54 -187.560102 49.5102 BFGS: 7 16:23:54 -192.426169 36.4162 BFGS: 8 16:23:54 -195.708694 29.8133 BFGS: 9 16:23:54 -198.180478 25.1237 BFGS: 10 16:23:54 -200.138225 20.7971 BFGS: 11 16:23:54 -201.727502 16.4287 BFGS: 12 16:23:54 -203.054129 11.7427 BFGS: 13 16:23:54 -204.018837 7.7390 BFGS: 14 16:23:54 -204.726491 4.9063 BFGS: 15 16:23:54 -205.333540 4.9801 BFGS: 16 16:23:54 -205.889112 5.4685 BFGS: 17 16:23:55 -206.412639 5.7603 BFGS: 18 16:23:55 -206.912711 5.9445 BFGS: 19 16:23:55 -207.396486 6.0699 BFGS: 20 16:23:55 -207.869114 6.1627 BFGS: 21 16:23:55 -208.334470 6.2373 BFGS: 22 16:23:55 -208.795492 6.3013 BFGS: 23 16:23:55 -209.254338 6.3590 BFGS: 24 16:23:55 -209.712601 6.4123 BFGS: 25 16:23:55 -210.170609 6.4607 BFGS: 26 16:23:55 -210.627345 6.5030 BFGS: 27 16:23:55 -211.082468 6.7203 BFGS: 28 16:23:55 -211.535711 7.1683 BFGS: 29 16:23:55 -211.986872 7.5993 BFGS: 30 16:23:55 -212.435816 8.0137 BFGS: 31 16:23:55 -212.882472 8.4115 BFGS: 32 16:23:55 -213.327124 8.7927 BFGS: 33 16:23:55 -213.769009 9.1561 BFGS: 34 16:23:55 -214.208917 9.5020 BFGS: 35 16:23:55 -214.647192 9.8302 BFGS: 36 16:23:55 -215.084813 10.1267 BFGS: 37 16:23:55 -215.520428 10.4100 BFGS: 38 16:23:56 -215.954814 10.6810 BFGS: 39 16:23:56 -216.387692 10.9324 BFGS: 40 16:23:56 -216.819114 11.1643 BFGS: 41 16:23:56 -217.249166 11.3767 BFGS: 42 16:23:56 -217.678052 11.5699 BFGS: 43 16:23:56 -218.105742 11.7437 BFGS: 44 16:23:56 -218.532724 11.8990 BFGS: 45 16:23:56 -218.958986 12.0362 BFGS: 46 16:23:56 -219.385135 12.1559 BFGS: 47 16:23:56 -219.810899 12.2588 BFGS: 48 16:23:56 -220.235624 12.3454 BFGS: 49 16:23:56 -220.659233 12.4165 BFGS: 50 16:23:56 -221.081844 12.4728 BFGS: 51 16:23:56 -221.503856 12.5149 BFGS: 52 16:23:56 -221.928386 12.6274 BFGS: 53 16:23:56 -222.354127 12.8569 BFGS: 54 16:23:56 -222.782607 13.0841 BFGS: 55 16:23:56 -223.216771 13.3062 BFGS: 56 16:23:56 -223.658557 13.5306 BFGS: 57 16:23:56 -224.110435 13.7466 BFGS: 58 16:23:56 -224.576765 13.9600 BFGS: 59 16:23:56 -225.062306 14.1714 BFGS: 60 16:23:56 -225.572401 14.3817 BFGS: 61 16:23:56 -226.115119 14.5912 BFGS: 62 16:23:56 -226.699832 14.7976 BFGS: 63 16:23:56 -227.339242 15.0077 BFGS: 64 16:23:56 -228.048425 15.2180 BFGS: 65 16:23:56 -228.847922 15.4271 BFGS: 66 16:23:56 -229.764190 15.6323 BFGS: 67 16:23:57 -230.831006 15.8275 BFGS: 68 16:23:57 -232.086315 16.0015 BFGS: 69 16:23:57 -233.570525 16.1350 BFGS: 70 16:23:57 -235.315233 16.1991 BFGS: 71 16:23:57 -237.312376 16.1446 BFGS: 72 16:23:57 -239.487572 15.8921 BFGS: 73 16:23:57 -241.694677 15.3609 BFGS: 74 16:23:57 -243.696505 14.5394 BFGS: 75 16:23:57 -245.121596 13.7271 BFGS: 76 16:23:57 -246.190051 13.0983 BFGS: 77 16:23:57 -247.081772 12.6610 BFGS: 78 16:23:57 -247.875998 12.3624 BFGS: 79 16:23:57 -248.603015 12.1571 BFGS: 80 16:23:57 -249.278108 12.1470 BFGS: 81 16:23:57 -249.913227 12.1457 BFGS: 82 16:23:57 -250.517720 12.1480 BFGS: 83 16:23:57 -251.097319 12.1564 BFGS: 84 16:23:57 -251.658101 12.1693 BFGS: 85 16:23:57 -252.204562 12.1862 BFGS: 86 16:23:57 -252.740240 12.2062 BFGS: 87 16:23:57 -253.267973 12.2287 BFGS: 88 16:23:57 -253.790055 12.2526 BFGS: 89 16:23:57 -254.308346 12.2770 BFGS: 90 16:23:57 -254.824354 12.3005 BFGS: 91 16:23:57 -255.339299 12.3215 BFGS: 92 16:23:57 -255.854732 12.3431 BFGS: 93 16:23:57 -256.370680 12.3547 BFGS: 94 16:23:57 -256.886014 12.3598 BFGS: 95 16:23:57 -257.400783 12.3584 BFGS: 96 16:23:57 -257.914981 12.3503 BFGS: 97 16:23:57 -258.428568 12.3352 BFGS: 98 16:23:57 -258.941488 12.3126 BFGS: 99 16:23:57 -259.453667 12.2824 BFGS: 100 16:23:57 -259.965024 12.2442 BFGS: 101 16:23:57 -260.475472 12.1976 BFGS: 102 16:23:57 -260.984919 12.1425 BFGS: 103 16:23:57 -261.493566 12.0841 BFGS: 104 16:23:58 -262.000762 12.0100 BFGS: 105 16:23:58 -262.506607 11.9280 BFGS: 106 16:23:58 -263.011190 11.8366 BFGS: 107 16:23:58 -263.514352 11.7359 BFGS: 108 16:23:58 -264.016064 11.6258 BFGS: 109 16:23:58 -264.516274 11.5064 BFGS: 110 16:23:58 -265.014968 11.5255 BFGS: 111 16:23:58 -265.512467 12.3857 BFGS: 112 16:23:58 -266.009026 13.2527 BFGS: 113 16:23:58 -266.504376 14.1229 BFGS: 114 16:23:58 -266.998088 14.9995 BFGS: 115 16:23:58 -267.490388 15.8754 BFGS: 116 16:23:58 -267.980951 16.7540 BFGS: 117 16:23:58 -268.470643 17.6252 BFGS: 118 16:23:58 -268.959613 18.4954 BFGS: 119 16:23:58 -269.447816 19.3574 BFGS: 120 16:23:58 -269.935554 20.2140 BFGS: 121 16:23:58 -270.422911 21.0598 BFGS: 122 16:23:58 -270.910200 21.8963 BFGS: 123 16:23:58 -271.397558 22.7192 BFGS: 124 16:23:58 -271.885302 23.5294 BFGS: 125 16:23:58 -272.373722 24.3267 BFGS: 126 16:23:58 -272.863253 25.1150 BFGS: 127 16:23:58 -273.352924 25.8706 BFGS: 128 16:23:58 -273.844772 26.6290 BFGS: 129 16:23:58 -274.337674 27.3412 BFGS: 130 16:23:58 -274.835149 28.0530 BFGS: 131 16:23:58 -275.332815 28.7322 BFGS: 132 16:23:58 -275.832741 29.3972 BFGS: 133 16:23:58 -276.333955 30.0370 BFGS: 134 16:23:58 -276.837477 30.6577 BFGS: 135 16:23:58 -277.342735 31.2648 BFGS: 136 16:23:58 -277.850420 31.8424 BFGS: 137 16:23:58 -278.359510 32.3998 BFGS: 138 16:23:58 -278.870105 32.9379 BFGS: 139 16:23:59 -279.381772 33.4584 BFGS: 140 16:23:59 -279.894172 33.9636 BFGS: 141 16:23:59 -280.406718 34.4575 BFGS: 142 16:23:59 -280.919109 34.9423 BFGS: 143 16:23:59 -281.430569 35.4203 BFGS: 144 16:23:59 -281.940932 35.8909 BFGS: 145 16:23:59 -282.450123 36.3536 BFGS: 146 16:23:59 -282.958138 36.8077 BFGS: 147 16:23:59 -283.465007 37.2527 BFGS: 148 16:23:59 -283.971130 37.7037 BFGS: 149 16:23:59 -284.476237 38.1328 BFGS: 150 16:23:59 -284.981178 38.5462 BFGS: 151 16:23:59 -285.485005 38.9530 BFGS: 152 16:23:59 -285.988087 39.3504 BFGS: 153 16:23:59 -286.490413 39.7399 BFGS: 154 16:23:59 -286.992171 40.1210 BFGS: 155 16:23:59 -287.493439 40.4943 BFGS: 156 16:23:59 -287.994343 40.8601 BFGS: 157 16:23:59 -288.494972 41.2189 BFGS: 158 16:23:59 -288.995421 41.5713 BFGS: 159 16:23:59 -289.495845 41.9266 BFGS: 160 16:23:59 -289.995890 42.2614 BFGS: 161 16:23:59 -290.496581 42.5780 BFGS: 162 16:23:59 -290.996649 42.8890 BFGS: 163 16:23:59 -291.495963 43.2035 BFGS: 164 16:23:59 -291.996072 43.5109 BFGS: 165 16:23:59 -292.496488 43.8097 BFGS: 166 16:23:59 -292.995913 44.1185 BFGS: 167 16:23:59 -293.495939 44.4176 BFGS: 168 16:23:59 -293.995560 44.7226 BFGS: 169 16:23:59 -294.495757 45.0225 BFGS: 170 16:23:59 -294.995983 45.3273 BFGS: 171 16:23:59 -295.496875 45.6305 BFGS: 172 16:24:00 -295.998133 45.9389 BFGS: 173 16:24:00 -296.500189 46.2490 BFGS: 174 16:24:00 -297.002878 46.5654 BFGS: 175 16:24:00 -297.506496 46.8866 BFGS: 176 16:24:00 -298.010947 47.2158 BFGS: 177 16:24:00 -298.516854 47.5439 BFGS: 178 16:24:00 -299.025101 47.8939 BFGS: 179 16:24:00 -299.534821 48.2518 BFGS: 180 16:24:00 -300.045960 48.6219 BFGS: 181 16:24:00 -300.559659 49.0051 BFGS: 182 16:24:00 -301.081413 49.4162 BFGS: 183 16:24:00 -301.613996 49.8591 BFGS: 184 16:24:00 -302.160499 50.3089 BFGS: 185 16:24:00 -302.717329 50.7867 BFGS: 186 16:24:00 -303.290832 51.2479 BFGS: 187 16:24:00 -303.875684 51.7437 BFGS: 188 16:24:00 -304.481716 52.2051 BFGS: 189 16:24:00 -305.096918 52.7304 BFGS: 190 16:24:00 -305.748891 53.1362 BFGS: 191 16:24:00 -306.432417 53.1568 BFGS: 192 16:24:00 -307.105508 53.7399 BFGS: 193 16:24:00 -307.807067 54.1985 BFGS: 194 16:24:00 -308.518546 54.7955 BFGS: 195 16:24:00 -309.311324 54.9440 BFGS: 196 16:24:00 -310.076174 55.3930 BFGS: 197 16:24:00 -310.854847 55.9632 BFGS: 198 16:24:00 -311.654420 56.5057 BFGS: 199 16:24:00 -312.474695 57.0467 BFGS: 200 16:24:00 -313.317048 57.5846 BFGS: 201 16:24:00 -314.182897 58.1165 BFGS: 202 16:24:00 -315.073909 58.6383 BFGS: 203 16:24:00 -315.992063 59.1452 BFGS: 204 16:24:01 -316.939733 59.6308 BFGS: 205 16:24:01 -317.919758 60.0880 BFGS: 206 16:24:01 -318.935526 60.5079 BFGS: 207 16:24:01 -319.991049 60.8801 BFGS: 208 16:24:01 -321.091977 61.1775 BFGS: 209 16:24:01 -322.223626 61.4195 BFGS: 210 16:24:01 -323.353538 61.5621 BFGS: 211 16:24:01 -324.484212 61.6054 BFGS: 212 16:24:01 -325.618872 61.5443 BFGS: 213 16:24:01 -326.761397 61.3757 BFGS: 214 16:24:01 -327.916109 61.0974 BFGS: 215 16:24:01 -329.087630 60.7087 BFGS: 216 16:24:01 -330.280733 60.2097 BFGS: 217 16:24:01 -331.500186 59.6010 BFGS: 218 16:24:01 -332.750619 58.8842 BFGS: 219 16:24:01 -334.036404 58.0615 BFGS: 220 16:24:01 -335.361564 57.1360 BFGS: 221 16:24:01 -336.729709 56.1116 BFGS: 222 16:24:01 -338.143999 54.9938 BFGS: 223 16:24:01 -339.607299 53.7967 BFGS: 224 16:24:01 -341.123532 52.5156 BFGS: 225 16:24:01 -342.693023 51.1643 BFGS: 226 16:24:01 -344.317200 49.7593 BFGS: 227 16:24:01 -345.997504 48.3125 BFGS: 228 16:24:01 -347.735587 46.8443 BFGS: 229 16:24:01 -349.533908 45.3617 BFGS: 230 16:24:01 -351.393842 43.8676 BFGS: 231 16:24:01 -353.294471 42.4392 BFGS: 232 16:24:01 -355.189680 41.0818 BFGS: 233 16:24:02 -357.076692 39.8135 BFGS: 234 16:24:02 -358.967284 38.6303 BFGS: 235 16:24:02 -360.857659 37.5391 BFGS: 236 16:24:02 -362.754220 36.5402 BFGS: 237 16:24:02 -364.660778 35.6265 BFGS: 238 16:24:02 -366.587279 34.7791 BFGS: 239 16:24:02 -368.537354 33.9804 BFGS: 240 16:24:02 -370.504143 33.2695 BFGS: 241 16:24:02 -372.506586 32.5478 BFGS: 242 16:24:02 -374.522935 31.9390 BFGS: 243 16:24:02 -376.588156 31.2633 BFGS: 244 16:24:02 -378.665974 30.7317 BFGS: 245 16:24:02 -380.809143 30.0188 BFGS: 246 16:24:02 -382.895214 29.7546 BFGS: 247 16:24:02 -384.642335 30.6240 BFGS: 248 16:24:02 -386.891331 29.8011 BFGS: 249 16:24:02 -389.132553 29.1972 BFGS: 250 16:24:02 -391.422306 28.5888 BFGS: 251 16:24:02 -393.756269 28.0046 BFGS: 252 16:24:02 -396.118292 27.4352 BFGS: 253 16:24:02 -398.514393 26.8716 BFGS: 254 16:24:02 -400.947632 26.3004 BFGS: 255 16:24:02 -403.395333 25.7252 BFGS: 256 16:24:02 -405.823973 25.1499 BFGS: 257 16:24:02 -408.230790 24.5750 BFGS: 258 16:24:02 -410.613647 24.0008 BFGS: 259 16:24:03 -412.971152 23.4294 BFGS: 260 16:24:03 -415.309828 22.8581 BFGS: 261 16:24:03 -417.612685 22.2725 BFGS: 262 16:24:03 -419.886318 21.7141 BFGS: 263 16:24:03 -422.129072 21.1738 BFGS: 264 16:24:03 -424.343303 20.6477 BFGS: 265 16:24:03 -426.523889 20.1260 BFGS: 266 16:24:03 -428.671413 19.6197 BFGS: 267 16:24:03 -430.789884 19.1977 BFGS: 268 16:24:03 -432.877502 19.2825 BFGS: 269 16:24:03 -434.941646 19.3829 BFGS: 270 16:24:03 -436.985344 19.4899 BFGS: 271 16:24:03 -439.006723 19.6137 BFGS: 272 16:24:03 -441.007648 19.7416 BFGS: 273 16:24:03 -442.997425 19.8866 BFGS: 274 16:24:03 -444.968455 20.0324 BFGS: 275 16:24:03 -446.937384 20.1982 BFGS: 276 16:24:03 -448.888476 20.3585 BFGS: 277 16:24:03 -450.847644 20.5457 BFGS: 278 16:24:03 -452.786267 20.7163 BFGS: 279 16:24:03 -454.748383 20.9366 BFGS: 280 16:24:03 -456.681221 21.1075 BFGS: 281 16:24:03 -458.665458 21.3619 BFGS: 282 16:24:03 -460.582573 21.4917 BFGS: 283 16:24:04 -462.749372 22.0696 BFGS: 284 16:24:04 -464.794373 22.4264 BFGS: 285 16:24:04 -466.738668 22.6280 BFGS: 286 16:24:04 -468.748780 22.8817 BFGS: 287 16:24:04 -470.718362 23.1248 BFGS: 288 16:24:04 -472.739269 23.3796 BFGS: 289 16:24:04 -474.726333 23.6419 BFGS: 290 16:24:04 -476.778233 23.9076 BFGS: 291 16:24:04 -478.781934 24.1838 BFGS: 292 16:24:04 -480.901091 24.4573 BFGS: 293 16:24:04 -483.270398 24.7331 BFGS: 294 16:24:04 -485.674832 25.0125 BFGS: 295 16:24:04 -488.032118 25.2767 BFGS: 296 16:24:04 -490.151724 25.5254 BFGS: 297 16:24:04 -493.079756 25.9519 BFGS: 298 16:24:04 -495.995175 26.3943 BFGS: 299 16:24:04 -498.900418 26.8229 BFGS: 300 16:24:04 -501.796886 27.2502 BFGS: 301 16:24:04 -504.685643 27.6770 BFGS: 302 16:24:04 -507.559438 28.1015 BFGS: 303 16:24:04 -510.417434 28.5218 BFGS: 304 16:24:04 -513.259647 28.9569 BFGS: 305 16:24:04 -516.085452 29.3708 BFGS: 306 16:24:05 -518.899421 29.7928 BFGS: 307 16:24:05 -521.691110 30.1938 BFGS: 308 16:24:05 -524.459570 30.5884 BFGS: 309 16:24:05 -527.205339 30.9762 BFGS: 310 16:24:05 -529.929993 31.3715 BFGS: 311 16:24:05 -532.630272 31.7388 BFGS: 312 16:24:05 -535.308610 32.0927 BFGS: 313 16:24:05 -537.966191 32.4520 BFGS: 314 16:24:05 -540.609493 32.7840 BFGS: 315 16:24:05 -543.230563 33.1087 BFGS: 316 16:24:05 -545.829617 33.4132 BFGS: 317 16:24:05 -548.405163 33.7006 BFGS: 318 16:24:05 -550.958397 34.0091 BFGS: 319 16:24:05 -553.488175 34.2580 BFGS: 320 16:24:05 -555.998132 34.4869 BFGS: 321 16:24:05 -558.488379 34.6998 BFGS: 322 16:24:05 -560.961674 34.8826 BFGS: 323 16:24:05 -563.413061 35.0358 BFGS: 324 16:24:05 -565.842016 35.1691 BFGS: 325 16:24:05 -568.216283 35.2794 BFGS: 326 16:24:05 -570.441256 35.3387 BFGS: 327 16:24:06 -572.524157 35.3782 BFGS: 328 16:24:06 -574.479670 35.3739 BFGS: 329 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16:24:32 -1123.872679 97.0344 BFGS: 635 16:24:32 -1128.741836 97.3351 BFGS: 636 16:24:32 -1133.516194 97.7316 BFGS: 637 16:24:32 -1138.171806 98.1392 BFGS: 638 16:24:33 -1142.720794 98.7573 BFGS: 639 16:24:33 -1147.147976 99.3371 BFGS: 640 16:24:33 -1151.512732 100.2705 BFGS: 641 16:24:33 -1155.779666 101.0774 BFGS: 642 16:24:33 -1160.052922 102.3491 BFGS: 643 16:24:33 -1164.236147 103.2111 BFGS: 644 16:24:33 -1168.549124 105.0291 BFGS: 645 16:24:33 -1173.006437 110.1884 BFGS: 646 16:24:34 -1177.316734 111.0151 BFGS: 647 16:24:34 -1181.661950 112.2838 BFGS: 648 16:24:34 -1186.059902 113.5945 BFGS: 649 16:24:34 -1190.522149 114.9197 BFGS: 650 16:24:34 -1195.058527 116.2749 BFGS: 651 16:24:34 -1199.676134 117.6556 BFGS: 652 16:24:34 -1204.382363 119.0431 BFGS: 653 16:24:35 -1209.182467 120.4506 BFGS: 654 16:24:35 -1214.078956 121.8527 BFGS: 655 16:24:35 -1219.077651 123.2647 BFGS: 656 16:24:35 -1224.182979 124.6779 BFGS: 657 16:24:35 -1229.397590 126.0832 BFGS: 658 16:24:35 -1234.722696 127.4958 BFGS: 659 16:24:35 -1240.160500 128.9008 BFGS: 660 16:24:35 -1245.714357 130.2959 BFGS: 661 16:24:36 -1251.383283 131.6913 BFGS: 662 16:24:36 -1257.165099 133.0765 BFGS: 663 16:24:36 -1263.063505 134.4603 BFGS: 664 16:24:36 -1269.077796 135.8380 BFGS: 665 16:24:36 -1275.206711 137.2076 BFGS: 666 16:24:36 -1281.449562 138.5621 BFGS: 667 16:24:36 -1287.804316 139.9223 BFGS: 668 16:24:37 -1294.270046 141.2746 BFGS: 669 16:24:37 -1300.841172 142.6055 BFGS: 670 16:24:37 -1307.512810 143.9336 BFGS: 671 16:24:37 -1314.285703 145.2538 BFGS: 672 16:24:37 -1321.152727 146.5669 BFGS: 673 16:24:37 -1328.112300 147.8755 BFGS: 674 16:24:37 -1335.155888 149.1702 BFGS: 675 16:24:38 -1342.278139 150.4576 BFGS: 676 16:24:38 -1349.477188 151.7429 BFGS: 677 16:24:38 -1356.744662 153.0216 BFGS: 678 16:24:38 -1364.073347 154.2927 BFGS: 679 16:24:38 -1371.456570 155.5592 BFGS: 680 16:24:38 -1378.889003 156.8351 BFGS: 681 16:24:38 -1386.361224 158.1227 BFGS: 682 16:24:39 -1393.864509 159.4115 BFGS: 683 16:24:39 -1401.395035 160.7329 BFGS: 684 16:24:39 -1408.947656 162.0863 BFGS: 685 16:24:39 -1416.520640 163.4915 BFGS: 686 16:24:39 -1424.075630 164.7670 BFGS: 687 16:24:39 -1431.613005 165.9456 BFGS: 688 16:24:39 -1439.120026 166.9924 BFGS: 689 16:24:40 -1446.576256 167.8225 BFGS: 690 16:24:40 -1453.938581 168.3360 BFGS: 691 16:24:40 -1461.150021 168.4219 BFGS: 692 16:24:40 -1468.174994 168.0617 BFGS: 693 16:24:40 -1475.019865 167.3963 BFGS: 694 16:24:40 -1481.694632 166.5292 BFGS: 695 16:24:41 -1488.201795 165.5076 BFGS: 696 16:24:41 -1494.534799 164.3504 BFGS: 697 16:24:41 -1500.702023 163.0834 BFGS: 698 16:24:41 -1506.692130 161.7464 BFGS: 699 16:24:41 -1512.531279 160.3600 BFGS: 700 16:24:41 -1518.222310 158.9496 BFGS: 701 16:24:42 -1523.775285 157.5662 BFGS: 702 16:24:42 -1529.220203 156.2417 BFGS: 703 16:24:42 -1534.566181 154.9839 BFGS: 704 16:24:42 -1539.850741 153.8345 BFGS: 705 16:24:42 -1545.084725 152.8186 BFGS: 706 16:24:42 -1550.291194 151.9559 BFGS: 707 16:24:43 -1555.527722 151.2928 BFGS: 708 16:24:43 -1560.810977 150.8501 BFGS: 709 16:24:43 -1566.212944 150.6241 BFGS: 710 16:24:43 -1571.783821 150.6664 BFGS: 711 16:24:43 -1577.587589 151.0133 BFGS: 712 16:24:43 -1583.721458 151.6515 BFGS: 713 16:24:44 -1590.293433 152.5814 BFGS: 714 16:24:44 -1597.277344 153.6338 BFGS: 715 16:24:44 -1603.722958 154.4681 BFGS: 716 16:24:44 -1609.606843 154.7371 BFGS: 717 16:24:44 -1614.823828 154.0443 BFGS: 718 16:24:44 -1619.239765 151.8320 BFGS: 719 16:24:45 -1622.837784 147.1454 BFGS: 720 16:24:45 -1625.524764 140.2964 BFGS: 721 16:24:45 -1628.123016 132.3223 BFGS: 722 16:24:45 -1630.950671 124.2246 BFGS: 723 16:24:45 -1634.147425 116.0733 BFGS: 724 16:24:45 -1637.176812 108.8995 BFGS: 725 16:24:46 -1639.011380 105.2094 BFGS: 726 16:24:46 -1640.726379 102.5878 BFGS: 727 16:24:46 -1642.739643 100.1294 BFGS: 728 16:24:46 -1645.217291 97.5731 BFGS: 729 16:24:46 -1648.352294 94.5888 BFGS: 730 16:24:46 -1652.223119 91.2150 BFGS: 731 16:24:47 -1656.922551 87.4589 BFGS: 732 16:24:47 -1662.563159 83.4732 BFGS: 733 16:24:47 -1669.260569 79.6925 BFGS: 734 16:24:47 -1677.342029 76.7619 BFGS: 735 16:24:47 -1686.195817 76.2916 BFGS: 736 16:24:48 -1694.157634 78.7476 BFGS: 737 16:24:48 -1701.527628 82.8071 BFGS: 738 16:24:48 -1707.862967 86.2875 BFGS: 739 16:24:48 -1713.084689 87.1792 BFGS: 740 16:24:48 -1716.441955 85.5873 BFGS: 741 16:24:48 -1719.199887 84.6887 BFGS: 742 16:24:49 -1721.835939 85.8413 BFGS: 743 16:24:49 -1723.866108 88.9460 BFGS: 744 16:24:49 -1725.690468 93.6496 BFGS: 745 16:24:49 -1727.118288 97.9252 BFGS: 746 16:24:49 -1727.906494 98.9406 BFGS: 747 16:24:49 -1728.334663 97.7223 BFGS: 748 16:24:50 -1728.673567 95.7344 BFGS: 749 16:24:50 -1729.384712 91.1337 BFGS: 750 16:24:50 -1730.511645 84.2487 BFGS: 751 16:24:50 -1732.020079 76.0732 BFGS: 752 16:24:50 -1733.276335 71.3113 BFGS: 753 16:24:50 -1734.147419 70.3812 BFGS: 754 16:24:51 -1734.799829 71.1722 BFGS: 755 16:24:51 -1735.365479 72.0575 BFGS: 756 16:24:51 -1735.812292 71.9730 BFGS: 757 16:24:51 -1736.201568 70.7441 BFGS: 758 16:24:51 -1736.655749 68.5990 BFGS: 759 16:24:51 -1737.427972 65.1931 BFGS: 760 16:24:52 -1739.002285 59.6350 BFGS: 761 16:24:52 -1741.884497 52.5643 BFGS: 762 16:24:52 -1745.795355 48.1646 BFGS: 763 16:24:52 -1748.867487 46.6461 BFGS: 764 16:24:52 -1749.602312 47.8150 BFGS: 765 16:24:53 -1749.818787 49.4345 BFGS: 766 16:24:53 -1749.948475 50.6938 BFGS: 767 16:24:53 -1750.108548 51.4113 BFGS: 768 16:24:53 -1750.474107 51.5950 BFGS: 769 16:24:53 -1751.142890 50.1418 BFGS: 770 16:24:53 -1752.182937 45.9387 BFGS: 771 16:24:54 -1753.183023 40.0375 BFGS: 772 16:24:54 -1753.661274 36.4090 BFGS: 773 16:24:54 -1753.776089 36.1218 BFGS: 774 16:24:54 -1753.801592 36.7207 BFGS: 775 16:24:54 -1753.813244 37.2364 BFGS: 776 16:24:54 -1753.818689 37.5723 BFGS: 777 16:24:55 -1753.821060 37.7115 BFGS: 778 16:24:55 -1753.822124 37.7753 BFGS: 779 16:24:55 -1753.822492 37.7667 BFGS: 780 16:24:55 -1753.823022 37.7151 BFGS: 781 16:24:55 -1753.823372 37.6784 BFGS: 782 16:24:55 -1753.825182 37.5281 BFGS: 783 16:24:56 -1753.828874 37.3131 BFGS: 784 16:24:56 -1753.839231 36.9051 BFGS: 785 16:24:56 -1753.865385 36.2267 BFGS: 786 16:24:56 -1753.934597 35.0415 BFGS: 787 16:24:56 -1754.104184 33.1166 BFGS: 788 16:24:56 -1754.561321 29.6133 BFGS: 789 16:24:57 -1755.705696 24.4349 BFGS: 790 16:24:57 -1758.387184 21.2841 BFGS: 791 16:24:57 -1763.804319 17.0625 BFGS: 792 16:24:57 -1770.091627 15.3152 BFGS: 793 16:24:57 -1773.955235 12.1504 BFGS: 794 16:24:57 -1776.075611 7.9702 BFGS: 795 16:24:58 -1776.555654 6.0803 BFGS: 796 16:24:58 -1776.621175 5.8584 BFGS: 797 16:24:58 -1776.658975 5.9087 BFGS: 798 16:24:58 -1776.675446 5.5325 BFGS: 799 16:24:58 -1776.688158 4.6268 BFGS: 800 16:24:59 -1776.688422 4.5608 BFGS: 801 16:24:59 -1776.688588 4.5330 BFGS: 802 16:24:59 -1776.688820 4.5070 BFGS: 803 16:24:59 -1776.689633 4.4517 BFGS: 804 16:24:59 -1776.691554 4.3668 BFGS: 805 16:24:59 -1776.696768 4.2169 BFGS: 806 16:25:00 -1776.710083 3.9588 BFGS: 807 16:25:00 -1776.744649 3.7446 BFGS: 808 16:25:00 -1776.830046 4.3215 BFGS: 809 16:25:00 -1777.003506 4.7918 BFGS: 810 16:25:00 -1777.340874 4.4194 BFGS: 811 16:25:00 -1777.662721 2.6295 BFGS: 812 16:25:01 -1777.793539 0.7634 BFGS: 813 16:25:01 -1777.817534 0.1287 BFGS: 814 16:25:01 -1777.818188 0.0258 BFGS: 815 16:25:01 -1777.818199 0.0076 BFGS: 816 16:25:01 -1777.818199 0.0020 BFGS: 817 16:25:02 -1777.818199 0.0008 BFGS: 818 16:25:02 -1777.818199 0.0002 BFGS: 819 16:25:02 -1777.818199 0.0000 BFGS: 820 16:25:02 -1777.818199 0.0000 BFGS: 821 16:25:02 -1777.818199 0.0000 BFGS: 822 16:25:02 -1777.818199 0.0000 BFGS: 823 16:25:03 -1777.818199 0.0000 BFGS: 824 16:25:03 -1777.818199 0.0000 BFGS: 825 16:25:03 -1777.818199 0.0000 BFGS: 826 16:25:03 -1777.818199 0.0000 Minimization converged after 826 steps. Maximum force component: 1.0533364335930783e-08 eV/Angstrom Maximum stress component: 1.0498635884509784e-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 = [[6.24553919e-01 6.32516102e-13 3.31438793e-01] [8.75446081e-01 1.00000000e+00 8.31438793e-01] [8.75446081e-01 6.32472530e-13 1.68561207e-01] [6.24553919e-01 1.00000000e+00 6.68561207e-01] [3.75446081e-01 1.00000000e+00 6.68561207e-01] [1.24553919e-01 6.32618183e-13 1.68561207e-01] [1.24553919e-01 1.00000000e+00 8.31438793e-01] [3.75446081e-01 6.32556802e-13 3.31438793e-01] [6.25449266e-01 5.00000000e-01 9.25824579e-01] [8.74550734e-01 5.00000000e-01 4.25824579e-01] [8.74550734e-01 5.00000000e-01 5.74175421e-01] [6.25449266e-01 5.00000000e-01 7.41754212e-02] [3.74550734e-01 5.00000000e-01 7.41754212e-02] [1.25449266e-01 5.00000000e-01 5.74175421e-01] [1.25449266e-01 5.00000000e-01 4.25824579e-01] [3.74550734e-01 5.00000000e-01 9.25824579e-01] [0.00000000e+00 2.80557724e-17 0.00000000e+00] [5.00000000e-01 2.80557724e-17 5.00000000e-01] [5.00000000e-01 2.80557724e-17 0.00000000e+00] [0.00000000e+00 2.80557724e-17 5.00000000e-01] [7.50927567e-01 2.80557724e-17 1.93202099e-34] [7.49072433e-01 2.80557724e-17 5.00000000e-01] [2.49072433e-01 2.80557724e-17 0.00000000e+00] [2.50927567e-01 2.80557724e-17 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 7.48359551e-01] [5.00000000e-01 5.00000000e-01 2.48359551e-01] [5.00000000e-01 5.00000000e-01 7.51640449e-01] [1.26037622e-36 5.00000000e-01 2.51640449e-01]] cellpar = Cell([[5.309599632204079, -7.361084463907876e-35, 0.0], [-1.539707888890899e-34, 1.3635729582577096, 0.0], [0.0, 0.0, 4.6623556178873065]]) forces = [[-4.75653050e-10 -2.22292690e-10 8.00264531e-10] [ 4.75653050e-10 2.22292690e-10 8.00264531e-10] [ 4.75653050e-10 -2.22292690e-10 -8.00264531e-10] [-4.75653050e-10 2.22292690e-10 -8.00264531e-10] [ 4.75653050e-10 2.22292690e-10 -8.00264531e-10] [-4.75653050e-10 -2.22292690e-10 -8.00264531e-10] [-4.75653050e-10 2.22292690e-10 8.00264531e-10] [ 4.75653050e-10 -2.22292690e-10 8.00264531e-10] [ 3.61192947e-09 1.52768671e-09 -4.86168332e-10] [-3.61192947e-09 -1.52768671e-09 -4.86168332e-10] [-3.61192947e-09 1.52768671e-09 4.86168332e-10] [ 3.61192947e-09 -1.52768671e-09 4.86168332e-10] [-3.61192947e-09 -1.52768671e-09 4.86168332e-10] [ 3.61192947e-09 1.52768671e-09 4.86168332e-10] [ 3.61192947e-09 -1.52768671e-09 -4.86168332e-10] [-3.61192947e-09 1.52768671e-09 -4.86168332e-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] [ 1.05333643e-08 -1.46031697e-43 1.47118003e-29] [-1.05333643e-08 1.46031697e-43 0.00000000e+00] [-1.05333643e-08 1.46031697e-43 4.04574508e-29] [ 1.05333643e-08 -1.46031697e-43 0.00000000e+00] [ 5.01081292e-44 -4.43760082e-10 0.00000000e+00] [ 2.68066277e-28 4.43760082e-10 1.02982602e-28] [-2.01049707e-28 4.43760082e-10 -8.82708018e-29] [-1.34033138e-28 -4.43760082e-10 0.00000000e+00] [ 2.19756623e-45 -1.94617558e-11 -2.45145850e-09] [-2.19756623e-45 1.94617558e-11 -2.45145850e-09] [ 2.19756623e-45 -1.94617558e-11 2.45145850e-09] [-2.19756623e-45 1.94617558e-11 2.45145850e-09]] stress = [-8.70646751e-11 1.04986359e-09 5.69888877e-10 0.00000000e+00 0.00000000e+00 -1.76496428e-44] energy per atom = -55.556818733262936 =============================================== ==== 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 16:25:06 90.883150 562.9748 BFGS: 1 16:25:06 -72.374662 281.0684 BFGS: 2 16:25:06 -113.491249 219.6988 BFGS: 3 16:25:06 -133.126012 236.3371 BFGS: 4 16:25:06 -169.027228 109.9588 BFGS: 5 16:25:06 -178.332082 90.6574 BFGS: 6 16:25:06 -195.999216 46.0148 BFGS: 7 16:25:06 -201.916031 27.0804 BFGS: 8 16:25:06 -204.496778 15.7289 BFGS: 9 16:25:06 -205.918459 7.6105 BFGS: 10 16:25:06 -206.748012 2.7165 BFGS: 11 16:25:06 -207.155004 2.2846 BFGS: 12 16:25:06 -207.443468 3.9652 BFGS: 13 16:25:06 -207.709287 5.0654 BFGS: 14 16:25:06 -207.975708 5.8269 BFGS: 15 16:25:06 -208.246968 6.4063 BFGS: 16 16:25:06 -208.523308 6.8788 BFGS: 17 16:25:06 -208.804477 7.2859 BFGS: 18 16:25:06 -209.079935 7.7089 BFGS: 19 16:25:06 -209.607541 6.6195 BFGS: 20 16:25:06 -209.994621 6.4306 BFGS: 21 16:25:06 -210.364104 6.4423 BFGS: 22 16:25:06 -210.751047 6.3333 BFGS: 23 16:25:06 -211.132514 6.3189 BFGS: 24 16:25:06 -211.527584 6.2202 BFGS: 25 16:25:06 -211.918653 6.2063 BFGS: 26 16:25:06 -212.324324 6.0981 BFGS: 27 16:25:06 -212.723132 6.1075 BFGS: 28 16:25:06 -213.145079 5.9340 BFGS: 29 16:25:06 -213.644429 4.3696 BFGS: 30 16:25:06 -214.070522 4.3084 BFGS: 31 16:25:06 -214.490652 4.3099 BFGS: 32 16:25:06 -214.921345 4.2831 BFGS: 33 16:25:06 -215.356409 4.2657 BFGS: 34 16:25:06 -215.797972 4.2423 BFGS: 35 16:25:07 -216.245390 4.2188 BFGS: 36 16:25:07 -216.699131 4.1932 BFGS: 37 16:25:07 -217.159218 4.1662 BFGS: 38 16:25:07 -217.625849 4.2126 BFGS: 39 16:25:07 -218.099149 4.2760 BFGS: 40 16:25:07 -218.579271 4.3408 BFGS: 41 16:25:07 -219.066353 4.4071 BFGS: 42 16:25:07 -219.560541 4.4750 BFGS: 43 16:25:07 -220.061979 4.5446 BFGS: 44 16:25:07 -220.570811 4.6160 BFGS: 45 16:25:07 -221.087186 4.6895 BFGS: 46 16:25:07 -221.611255 4.7650 BFGS: 47 16:25:07 -222.143174 4.8427 BFGS: 48 16:25:07 -222.683103 4.9227 BFGS: 49 16:25:07 -223.231210 5.0052 BFGS: 50 16:25:07 -223.787862 5.0987 BFGS: 51 16:25:07 -224.352817 5.1836 BFGS: 52 16:25:07 -224.926178 5.2740 BFGS: 53 16:25:07 -225.508615 5.3672 BFGS: 54 16:25:07 -226.100206 5.4639 BFGS: 55 16:25:07 -226.701844 5.5748 BFGS: 56 16:25:07 -227.312772 5.6799 BFGS: 57 16:25:07 -227.933892 5.7871 BFGS: 58 16:25:07 -228.565236 5.8987 BFGS: 59 16:25:07 -229.207248 6.0145 BFGS: 60 16:25:07 -229.860279 6.1348 BFGS: 61 16:25:07 -230.524753 6.2599 BFGS: 62 16:25:07 -231.201126 6.3900 BFGS: 63 16:25:07 -231.890819 6.5280 BFGS: 64 16:25:07 -232.596574 6.6723 BFGS: 65 16:25:07 -233.315777 6.8194 BFGS: 66 16:25:07 -234.049639 6.9731 BFGS: 67 16:25:08 -234.799426 7.1342 BFGS: 68 16:25:08 -235.564830 7.2996 BFGS: 69 16:25:08 -236.346761 7.4716 BFGS: 70 16:25:08 -237.146129 7.6501 BFGS: 71 16:25:08 -237.963860 7.8355 BFGS: 72 16:25:08 -238.800922 8.0279 BFGS: 73 16:25:08 -239.658321 8.2274 BFGS: 74 16:25:08 -240.537249 8.4383 BFGS: 75 16:25:08 -241.439187 8.6518 BFGS: 76 16:25:08 -242.364680 8.8734 BFGS: 77 16:25:08 -243.315269 9.1133 BFGS: 78 16:25:08 -244.292357 9.3492 BFGS: 79 16:25:08 -245.296067 9.5910 BFGS: 80 16:25:08 -246.328552 9.8444 BFGS: 81 16:25:08 -247.390074 10.1012 BFGS: 82 16:25:08 -248.481959 10.3643 BFGS: 83 16:25:08 -249.605317 10.6416 BFGS: 84 16:25:08 -250.759199 10.9103 BFGS: 85 16:25:08 -251.946503 11.1838 BFGS: 86 16:25:08 -253.166465 11.4573 BFGS: 87 16:25:08 -254.419051 11.7296 BFGS: 88 16:25:08 -255.706134 11.9970 BFGS: 89 16:25:08 -257.022170 12.2539 BFGS: 90 16:25:08 -258.364180 12.4958 BFGS: 91 16:25:08 -259.730076 12.7218 BFGS: 92 16:25:08 -261.108022 12.9162 BFGS: 93 16:25:08 -262.489891 13.0759 BFGS: 94 16:25:08 -263.865574 13.1971 BFGS: 95 16:25:08 -265.223647 13.2760 BFGS: 96 16:25:08 -266.552158 13.3110 BFGS: 97 16:25:09 -267.887875 13.3280 BFGS: 98 16:25:09 -269.230714 13.3211 BFGS: 99 16:25:09 -270.581754 13.2708 BFGS: 100 16:25:09 -271.934357 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16:25:30 -1243.214224 61.1462 BFGS: 408 16:25:30 -1247.158747 60.9191 BFGS: 409 16:25:30 -1251.136546 60.5824 BFGS: 410 16:25:30 -1255.149325 60.2746 BFGS: 411 16:25:30 -1259.148818 59.8895 BFGS: 412 16:25:31 -1263.189998 59.5554 BFGS: 413 16:25:31 -1267.266109 59.0690 BFGS: 414 16:25:31 -1271.418255 58.6427 BFGS: 415 16:25:31 -1275.607597 60.1644 BFGS: 416 16:25:31 -1279.865246 62.6459 BFGS: 417 16:25:31 -1284.168950 65.1671 BFGS: 418 16:25:31 -1288.521462 67.8134 BFGS: 419 16:25:32 -1292.920269 70.5169 BFGS: 420 16:25:32 -1297.369244 73.3404 BFGS: 421 16:25:32 -1301.843590 76.2197 BFGS: 422 16:25:32 -1306.345889 79.2240 BFGS: 423 16:25:32 -1310.842552 82.2718 BFGS: 424 16:25:32 -1315.349190 85.4308 BFGS: 425 16:25:32 -1319.836534 88.6372 BFGS: 426 16:25:33 -1324.320342 92.0129 BFGS: 427 16:25:33 -1328.769566 95.3899 BFGS: 428 16:25:33 -1333.185516 98.9724 BFGS: 429 16:25:33 -1337.523030 102.5053 BFGS: 430 16:25:33 -1341.818735 106.2847 BFGS: 431 16:25:33 -1346.022088 109.9538 BFGS: 432 16:25:33 -1350.174213 113.8609 BFGS: 433 16:25:34 -1354.223231 117.6220 BFGS: 434 16:25:34 -1358.200509 121.7278 BFGS: 435 16:25:34 -1362.078095 125.6246 BFGS: 436 16:25:34 -1365.875180 129.8928 BFGS: 437 16:25:34 -1369.563401 133.9484 BFGS: 438 16:25:34 -1373.117055 138.1266 BFGS: 439 16:25:34 -1376.619865 142.4855 BFGS: 440 16:25:35 -1379.905392 146.3473 BFGS: 441 16:25:35 -1383.214676 151.0102 BFGS: 442 16:25:35 -1386.282404 154.6980 BFGS: 443 16:25:35 -1389.375165 159.2478 BFGS: 444 16:25:35 -1392.292815 162.8386 BFGS: 445 16:25:35 -1395.232894 167.0136 BFGS: 446 16:25:36 -1398.065535 170.3893 BFGS: 447 16:25:36 -1400.937331 174.1370 BFGS: 448 16:25:36 -1403.772630 177.0894 BFGS: 449 16:25:36 -1406.703281 180.1507 BFGS: 450 16:25:36 -1409.690023 182.4263 BFGS: 451 16:25:36 -1412.860111 184.5857 BFGS: 452 16:25:37 -1416.205072 185.8472 BFGS: 453 16:25:37 -1419.892701 186.7548 BFGS: 454 16:25:37 -1423.909740 186.5603 BFGS: 455 16:25:37 -1428.539998 185.7984 BFGS: 456 16:25:37 -1433.728285 183.5990 BFGS: 457 16:25:37 -1439.913656 180.5906 BFGS: 458 16:25:38 -1446.974325 175.8338 BFGS: 459 16:25:38 -1455.683208 169.7231 BFGS: 460 16:25:38 -1465.487341 161.4899 BFGS: 461 16:25:38 -1475.626055 152.6290 BFGS: 462 16:25:38 -1485.554457 142.9371 BFGS: 463 16:25:38 -1496.183771 132.4239 BFGS: 464 16:25:39 -1507.126449 121.2667 BFGS: 465 16:25:39 -1515.707994 112.8788 BFGS: 466 16:25:39 -1523.237744 105.5913 BFGS: 467 16:25:39 -1530.276743 99.2744 BFGS: 468 16:25:39 -1537.283662 93.5410 BFGS: 469 16:25:39 -1544.407237 88.5964 BFGS: 470 16:25:39 -1551.908261 84.3865 BFGS: 471 16:25:40 -1559.954528 81.1645 BFGS: 472 16:25:40 -1569.163646 78.8896 BFGS: 473 16:25:40 -1578.677167 79.1690 BFGS: 474 16:25:40 -1589.960764 79.8715 BFGS: 475 16:25:40 -1593.778159 83.1332 BFGS: 476 16:25:40 -1597.255889 86.2917 BFGS: 477 16:25:41 -1600.602412 89.7572 BFGS: 478 16:25:41 -1603.789908 93.2475 BFGS: 479 16:25:41 -1606.873945 96.8437 BFGS: 480 16:25:41 -1609.842000 100.4819 BFGS: 481 16:25:41 -1612.723723 104.2327 BFGS: 482 16:25:41 -1615.503177 108.0261 BFGS: 483 16:25:42 -1618.191226 111.8885 BFGS: 484 16:25:42 -1620.777578 115.7933 BFGS: 485 16:25:42 -1623.264816 119.7525 BFGS: 486 16:25:42 -1625.652684 123.7727 BFGS: 487 16:25:42 -1627.935578 127.8232 BFGS: 488 16:25:42 -1630.113169 131.9042 BFGS: 489 16:25:43 -1632.190525 135.9947 BFGS: 490 16:25:43 -1634.155095 140.0926 BFGS: 491 16:25:43 -1636.013261 144.1778 BFGS: 492 16:25:43 -1637.772769 148.2873 BFGS: 493 16:25:43 -1639.441961 152.3766 BFGS: 494 16:25:43 -1641.031974 156.4057 BFGS: 495 16:25:44 -1642.572455 160.2765 BFGS: 496 16:25:44 -1644.121876 164.0188 BFGS: 497 16:25:44 -1645.784743 167.4176 BFGS: 498 16:25:44 -1647.747616 170.2209 BFGS: 499 16:25:44 -1650.352503 171.9947 BFGS: 500 16:25:45 -1654.018226 171.7647 BFGS: 501 16:25:45 -1658.816918 168.3059 BFGS: 502 16:25:45 -1665.259567 160.2551 BFGS: 503 16:25:45 -1671.411439 149.0887 BFGS: 504 16:25:45 -1676.111726 138.0354 BFGS: 505 16:25:45 -1679.231187 127.6938 BFGS: 506 16:25:46 -1681.294124 117.4471 BFGS: 507 16:25:46 -1682.082779 109.9078 BFGS: 508 16:25:46 -1682.481108 107.7146 BFGS: 509 16:25:46 -1683.066922 105.1859 BFGS: 510 16:25:46 -1684.015841 102.8563 BFGS: 511 16:25:46 -1685.273990 101.1379 BFGS: 512 16:25:47 -1686.323369 100.5103 BFGS: 513 16:25:47 -1687.037764 100.0303 BFGS: 514 16:25:47 -1687.241853 99.3913 BFGS: 515 16:25:47 -1687.384124 98.4548 BFGS: 516 16:25:47 -1687.581295 96.9366 BFGS: 517 16:25:47 -1687.916224 94.6081 BFGS: 518 16:25:48 -1688.478093 91.5392 BFGS: 519 16:25:48 -1689.240803 88.7338 BFGS: 520 16:25:48 -1690.074113 87.4889 BFGS: 521 16:25:48 -1690.781137 88.2674 BFGS: 522 16:25:48 -1691.135244 89.9227 BFGS: 523 16:25:48 -1691.261493 90.5082 BFGS: 524 16:25:49 -1691.361919 90.2939 BFGS: 525 16:25:49 -1691.439363 89.3455 BFGS: 526 16:25:49 -1691.493775 88.3265 BFGS: 527 16:25:49 -1691.555668 87.3165 BFGS: 528 16:25:49 -1691.645022 86.5650 BFGS: 529 16:25:49 -1691.792830 86.4489 BFGS: 530 16:25:50 -1692.012518 87.6085 BFGS: 531 16:25:50 -1692.238382 90.0123 BFGS: 532 16:25:50 -1692.379563 92.1232 BFGS: 533 16:25:50 -1692.427963 92.6125 BFGS: 534 16:25:50 -1692.443451 92.2418 BFGS: 535 16:25:50 -1692.453176 91.6619 BFGS: 536 16:25:51 -1692.458195 91.2157 BFGS: 537 16:25:51 -1692.460865 90.9059 BFGS: 538 16:25:51 -1692.462104 90.7788 BFGS: 539 16:25:51 -1692.462744 90.7122 BFGS: 540 16:25:51 -1692.462963 90.7193 BFGS: 541 16:25:51 -1692.463368 90.7774 BFGS: 542 16:25:52 -1692.463638 90.8094 BFGS: 543 16:25:52 -1692.464935 90.9274 BFGS: 544 16:25:52 -1692.467621 91.0787 BFGS: 545 16:25:52 -1692.475250 91.3536 BFGS: 546 16:25:52 -1692.494533 91.7743 BFGS: 547 16:25:52 -1692.545823 92.4375 BFGS: 548 16:25:53 -1692.679473 93.5135 BFGS: 549 16:25:53 -1693.020563 95.0476 BFGS: 550 16:25:53 -1693.942820 97.2201 BFGS: 551 16:25:53 -1696.213079 99.6281 BFGS: 552 16:25:53 -1700.582994 100.2796 BFGS: 553 16:25:53 -1709.338119 97.4141 BFGS: 554 16:25:54 -1725.929907 86.3082 BFGS: 555 16:25:54 -1736.203341 76.5829 BFGS: 556 16:25:54 -1744.972875 67.2330 BFGS: 557 16:25:54 -1753.134961 58.1331 BFGS: 558 16:25:54 -1760.816052 49.2621 BFGS: 559 16:25:54 -1767.882112 40.6986 BFGS: 560 16:25:55 -1774.165516 32.4740 BFGS: 561 16:25:55 -1779.428138 24.7284 BFGS: 562 16:25:55 -1783.492570 17.4999 BFGS: 563 16:25:55 -1786.260208 10.8339 BFGS: 564 16:25:55 -1787.750549 4.7899 BFGS: 565 16:25:55 -1788.123480 1.3929 BFGS: 566 16:25:56 -1788.151709 1.1207 BFGS: 567 16:25:56 -1788.186430 0.6006 BFGS: 568 16:25:56 -1788.190943 0.3604 BFGS: 569 16:25:56 -1788.192472 0.1324 BFGS: 570 16:25:56 -1788.192762 0.0480 BFGS: 571 16:25:56 -1788.192834 0.0429 BFGS: 572 16:25:57 -1788.192856 0.0266 BFGS: 573 16:25:57 -1788.192868 0.0100 BFGS: 574 16:25:57 -1788.192870 0.0033 BFGS: 575 16:25:57 -1788.192870 0.0005 BFGS: 576 16:25:57 -1788.192870 0.0001 BFGS: 577 16:25:57 -1788.192870 0.0000 BFGS: 578 16:25:58 -1788.192870 0.0000 BFGS: 579 16:25:58 -1788.192870 0.0000 BFGS: 580 16:25:58 -1788.192870 0.0000 BFGS: 581 16:25:58 -1788.192870 0.0000 BFGS: 582 16:25:58 -1788.192870 0.0000 BFGS: 583 16:25:58 -1788.192870 0.0000 BFGS: 584 16:25:59 -1788.192870 0.0000 Minimization converged after 584 steps. Maximum force component: 1.3524924378583228e-08 eV/Angstrom Maximum stress component: 4.197062166571471e-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 = [[8.75000000e-01 1.00000000e+00 1.76689028e-01] [6.25000000e-01 4.22017976e-12 6.76689028e-01] [6.25000000e-01 1.00000000e+00 3.23310972e-01] [8.75000000e-01 4.22040181e-12 8.23310972e-01] [1.25000000e-01 4.22017976e-12 8.23310972e-01] [3.75000000e-01 1.00000000e+00 3.23310972e-01] [3.75000000e-01 4.22040181e-12 6.76689028e-01] [1.25000000e-01 1.00000000e+00 1.76689028e-01] [6.25000000e-01 4.52459872e-12 1.76689028e-01] [8.75000000e-01 1.00000000e+00 6.76689028e-01] [8.75000000e-01 4.52434596e-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 4.52476304e-12 3.23310972e-01] [1.25000000e-01 1.00000000e+00 6.76689028e-01] [3.75000000e-01 4.52485154e-12 1.76689028e-01] [1.00000000e+00 4.32087362e-67 1.04317308e-16] [5.00000000e-01 3.89189696e-51 5.00000000e-01] [5.00000000e-01 3.89189696e-51 1.04317308e-16] [1.00000000e+00 4.32087362e-67 5.00000000e-01] [7.50000000e-01 0.00000000e+00 1.04317308e-16] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 0.00000000e+00 1.04317308e-16] [2.50000000e-01 5.18160125e-34 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([[5.312509876178227, -3.177791181599971e-35, 0.0], [-1.0934349131233837e-35, 1.373502296962497, 0.0], [0.0, 0.0, 4.629512585094904]]) forces = [[-1.04223151e-08 7.96365370e-09 5.92028289e-09] [ 1.04223151e-08 -7.96365370e-09 5.92028289e-09] [ 1.04223151e-08 7.96365370e-09 -5.92028289e-09] [-1.04223151e-08 -7.96365370e-09 -5.92028289e-09] [ 1.04223151e-08 -7.96365370e-09 -5.92028289e-09] [-1.04223151e-08 7.96365370e-09 -5.92028289e-09] [-1.04223151e-08 -7.96365370e-09 5.92028289e-09] [ 1.04223151e-08 7.96365370e-09 5.92028289e-09] [-4.95467448e-09 -4.07938522e-09 -3.06946517e-09] [ 4.95467448e-09 4.07938522e-09 -3.06946517e-09] [ 4.95467448e-09 -4.07938522e-09 3.06946517e-09] [-4.95467448e-09 4.07938522e-09 3.06946517e-09] [ 4.95467448e-09 4.07938522e-09 3.06946517e-09] [-4.95467448e-09 -4.07938522e-09 3.06946517e-09] [-4.95467448e-09 4.07938522e-09 -3.06946517e-09] [ 4.95467448e-09 -4.07938522e-09 -3.06946517e-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] [ 4.94192149e-09 -2.95611583e-44 0.00000000e+00] [-4.94192149e-09 2.95611583e-44 0.00000000e+00] [-4.94192149e-09 2.95611583e-44 0.00000000e+00] [ 4.94192149e-09 -2.95611583e-44 -1.46081660e-29] [ 1.07670912e-43 -1.35249244e-08 0.00000000e+00] [-1.07670912e-43 1.35249244e-08 -1.82602074e-30] [-2.09541567e-28 1.35249244e-08 0.00000000e+00] [ 1.34106603e-28 -1.35249244e-08 0.00000000e+00] [ 1.35110407e-44 -1.69716964e-09 -6.87402293e-10] [-1.35110407e-44 1.69716964e-09 -6.87402293e-10] [ 1.35110407e-44 -1.69716964e-09 6.87402293e-10] [-1.35110407e-44 1.69716964e-09 6.87402293e-10]] stress = [ 4.19706217e-09 2.46267624e-09 -4.31003175e-10 0.00000000e+00 0.00000000e+00 3.21020190e-44] energy per atom = -55.88102719369424 =============================================== 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. Prototype label changed during relaxation: test template prototype is AB_oP32_53_2i_abegh, while relaxed is AB_oC32_65_pq_abfgj. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.