element(s): ['H', 'O', 'P'] AFLOW prototype label: A3B3C_oP56_33_6a_6a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3688', '1.6628216', '0.95137607', '0.96695476', '0.15410816', '0.18107684', '0.28457577', '0.19122103', '0.93165087', '0.81005681', '0.9892814', '0.97428421', '0.19970671', '0.4064923', '0.55637687', '0.075289368', '0.44125443', '0.16240963', '0.95879633', '0.24289308', '0.6548245', '0.21238213', '0.12166873', '0.96079389', '0.94289023', '0.0088093214', '0.95134664', '0.90949245', '0.21433482', '0.86394911', '0.073984066', '0.37170079', '0.24480673', '0.9845401', '0.2611426', '0.51454677', '0.89668922', '0.467063', '0.51802931', '0.0025401686', '0.12958658', '0.98917998', '0.036166807', '0.3813231', '0.46336887'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P'] representative atom coordinates = [[0.96695476 0.15410816 0.18107684] [0.28457577 0.19122103 0.93165087] [0.81005681 0.9892814 0.97428421] [0.19970671 0.4064923 0.55637687] [0.07528937 0.44125443 0.16240963] [0.95879633 0.24289308 0.6548245 ] [0.21238213 0.12166873 0.96079389] [0.94289023 0.00880932 0.95134664] [0.90949245 0.21433482 0.86394911] [0.07398407 0.37170079 0.24480673] [0.9845401 0.2611426 0.51454677] [0.89668922 0.467063 0.51802931] [0.00254017 0.12958658 0.98917998] [0.03616681 0.3813231 0.46336887]] spacegroup = 33 cell = [[7.3688, 0, 0], [0, 12.253, 0], [0, 0, 7.0105]] ========================================= Step Time Energy fmax BFGS: 0 12:14:27 -160.812597 106.518727 BFGS: 1 12:14:27 -230.994681 43.104566 BFGS: 2 12:14:28 -240.495091 76.788625 BFGS: 3 12:14:28 -258.806628 50.419804 BFGS: 4 12:14:29 -266.890454 51.951540 BFGS: 5 12:14:30 -277.440566 23.667604 BFGS: 6 12:14:30 -283.959491 17.050015 BFGS: 7 12:14:31 -290.079966 12.727879 BFGS: 8 12:14:31 -295.962358 10.245423 BFGS: 9 12:14:32 -302.011442 14.413983 BFGS: 10 12:14:32 -308.560135 13.409266 BFGS: 11 12:14:32 -313.408204 10.069619 BFGS: 12 12:14:34 -316.623821 17.333159 BFGS: 13 12:14:36 -319.648646 20.541016 BFGS: 14 12:14:37 -324.248681 22.024180 BFGS: 15 12:14:38 -328.037011 40.354741 BFGS: 16 12:14:39 -333.373973 20.803264 BFGS: 17 12:14:40 -339.976830 12.715741 BFGS: 18 12:14:40 -345.156206 13.301252 BFGS: 19 12:14:40 -347.248099 23.784537 BFGS: 20 12:14:41 -350.869940 11.839932 BFGS: 21 12:14:41 -353.855878 10.639423 BFGS: 22 12:14:41 -356.412837 10.693347 BFGS: 23 12:14:41 -358.821812 10.636478 BFGS: 24 12:14:41 -361.177534 10.680873 BFGS: 25 12:14:41 -363.537837 10.728503 BFGS: 26 12:14:41 -365.896177 10.862041 BFGS: 27 12:14:41 -368.232688 11.088317 BFGS: 28 12:14:41 -370.515450 11.372440 BFGS: 29 12:14:41 -372.714063 11.896919 BFGS: 30 12:14:42 -374.821019 14.084096 BFGS: 31 12:14:42 -376.841875 16.094004 BFGS: 32 12:14:42 -378.788958 17.882831 BFGS: 33 12:14:42 -380.676373 19.432011 BFGS: 34 12:14:42 -382.514133 20.736766 BFGS: 35 12:14:42 -384.309353 21.783070 BFGS: 36 12:14:43 -386.063715 22.583936 BFGS: 37 12:14:43 -387.777404 23.125140 BFGS: 38 12:14:43 -389.451322 23.418364 BFGS: 39 12:14:43 -391.091879 23.472454 BFGS: 40 12:14:43 -392.707522 23.322594 BFGS: 41 12:14:44 -394.312170 23.000184 BFGS: 42 12:14:44 -395.913399 22.559107 BFGS: 43 12:14:44 -397.522690 22.044664 BFGS: 44 12:14:44 -399.140099 21.490314 BFGS: 45 12:14:44 -400.774814 20.929298 BFGS: 46 12:14:44 -402.418073 20.355419 BFGS: 47 12:14:44 -404.079615 19.808995 BFGS: 48 12:14:45 -405.741141 19.229782 BFGS: 49 12:14:45 -407.415249 18.679590 BFGS: 50 12:14:45 -409.083398 18.116701 BFGS: 51 12:14:45 -410.753734 17.561027 BFGS: 52 12:14:45 -412.418227 16.993692 BFGS: 53 12:14:45 -414.079644 16.399364 BFGS: 54 12:14:45 -415.738498 15.754877 BFGS: 55 12:14:45 -417.396868 15.071934 BFGS: 56 12:14:46 -419.055038 14.373661 BFGS: 57 12:14:46 -420.712108 14.305070 BFGS: 58 12:14:46 -422.368370 14.571712 BFGS: 59 12:14:46 -424.021921 14.827258 BFGS: 60 12:14:46 -425.674214 15.083975 BFGS: 61 12:14:46 -427.326080 15.320791 BFGS: 62 12:14:46 -428.977211 15.562327 BFGS: 63 12:14:47 -430.630742 15.772657 BFGS: 64 12:14:48 -432.283808 15.981892 BFGS: 65 12:14:49 -433.939593 16.168125 BFGS: 66 12:14:51 -435.597275 16.338595 BFGS: 67 12:14:51 -437.259548 16.490848 BFGS: 68 12:14:52 -438.924737 16.620452 BFGS: 69 12:14:53 -440.595125 16.805469 BFGS: 70 12:14:54 -442.271688 17.145261 BFGS: 71 12:14:54 -443.955329 17.711653 BFGS: 72 12:14:56 -445.646714 18.263875 BFGS: 73 12:14:56 -447.345767 18.789243 BFGS: 74 12:14:57 -449.053129 19.301041 BFGS: 75 12:14:58 -450.770128 19.772130 BFGS: 76 12:14:59 -452.488420 20.223703 BFGS: 77 12:14:59 -454.209842 20.631807 BFGS: 78 12:15:00 -455.931843 21.011265 BFGS: 79 12:15:02 -457.658650 21.344134 BFGS: 80 12:15:03 -459.389456 21.639628 BFGS: 81 12:15:05 -461.122146 21.875625 BFGS: 82 12:15:07 -462.859260 22.064869 BFGS: 83 12:15:10 -464.595930 22.176629 BFGS: 84 12:15:12 -466.332175 22.223571 BFGS: 85 12:15:15 -468.063474 22.333773 BFGS: 86 12:15:17 -469.789697 22.476856 BFGS: 87 12:15:19 -471.506080 22.553451 BFGS: 88 12:15:22 -473.210991 22.575113 BFGS: 89 12:15:24 -474.898656 22.543376 BFGS: 90 12:15:27 -476.567419 22.456536 BFGS: 91 12:15:30 -478.209734 22.337132 BFGS: 92 12:15:31 -479.828812 22.159661 BFGS: 93 12:15:33 -481.412548 21.980926 BFGS: 94 12:15:34 -482.963729 21.746547 BFGS: 95 12:15:35 -484.474548 21.509801 BFGS: 96 12:15:37 -485.947022 21.242682 BFGS: 97 12:15:38 -487.382175 20.941433 BFGS: 98 12:15:40 -488.780382 20.654326 BFGS: 99 12:15:42 -490.148844 20.282396 BFGS: 100 12:15:43 -491.485997 19.944638 BFGS: 101 12:15:45 -492.802872 19.475775 BFGS: 102 12:15:47 -494.095250 19.076173 BFGS: 103 12:15:49 -495.376882 18.481712 BFGS: 104 12:15:52 -496.638454 18.010046 BFGS: 105 12:15:55 -497.895630 17.292485 BFGS: 106 12:15:57 -499.139251 16.733117 BFGS: 107 12:15:59 -500.381112 15.891363 BFGS: 108 12:16:00 -501.617410 15.276400 BFGS: 109 12:16:02 -502.847701 14.279744 BFGS: 110 12:16:03 -504.080286 13.632353 BFGS: 111 12:16:05 -505.306192 12.568095 BFGS: 112 12:16:06 -506.538265 11.818934 BFGS: 113 12:16:08 -507.767276 11.482005 BFGS: 114 12:16:09 -509.002225 11.123963 BFGS: 115 12:16:10 -510.238793 11.045333 BFGS: 116 12:16:12 -511.479318 11.158396 BFGS: 117 12:16:13 -512.727303 11.318954 BFGS: 118 12:16:15 -513.980137 11.410765 BFGS: 119 12:16:17 -515.246823 11.575668 BFGS: 120 12:16:19 -516.524253 11.637209 BFGS: 121 12:16:21 -517.826738 11.773638 BFGS: 122 12:16:23 -519.149969 11.914846 BFGS: 123 12:16:26 -520.509514 12.359090 BFGS: 124 12:16:29 -521.902685 12.917193 BFGS: 125 12:16:30 -523.336835 13.367930 BFGS: 126 12:16:33 -524.813937 13.881146 BFGS: 127 12:16:38 -526.328829 14.315597 BFGS: 128 12:16:39 -527.877153 14.779819 BFGS: 129 12:16:40 -529.439468 15.240638 BFGS: 130 12:16:41 -531.000360 15.737019 BFGS: 131 12:16:41 -532.525838 16.241868 BFGS: 132 12:16:42 -534.003733 16.754424 BFGS: 133 12:16:42 -535.428772 17.238788 BFGS: 134 12:16:42 -536.824753 17.742013 BFGS: 135 12:16:43 -538.241732 18.296315 BFGS: 136 12:16:44 -539.601761 19.072470 BFGS: 137 12:16:44 -540.985694 19.872673 BFGS: 138 12:16:45 -542.606702 21.446021 BFGS: 139 12:16:46 -544.188466 20.713045 BFGS: 140 12:16:47 -545.650548 18.493059 BFGS: 141 12:16:47 -548.955293 20.205148 BFGS: 142 12:16:48 -552.867251 23.201651 BFGS: 143 12:16:49 -560.454105 18.977517 BFGS: 144 12:16:49 -562.265436 37.085707 BFGS: 145 12:16:49 -568.001830 18.826964 BFGS: 146 12:16:49 -571.012974 18.062686 BFGS: 147 12:16:49 -573.793705 17.830809 BFGS: 148 12:16:49 -576.392284 17.514146 BFGS: 149 12:16:50 -579.000183 19.379439 BFGS: 150 12:16:50 -581.440216 22.382086 BFGS: 151 12:16:50 -583.958917 24.813753 BFGS: 152 12:16:50 -586.425217 26.550217 BFGS: 153 12:16:51 -588.834982 27.578198 BFGS: 154 12:16:51 -591.375936 27.917581 BFGS: 155 12:16:52 -593.741229 27.548570 BFGS: 156 12:16:52 -596.294851 26.820707 BFGS: 157 12:16:54 -598.614215 26.070757 BFGS: 158 12:16:55 -601.087072 25.424983 BFGS: 159 12:16:56 -603.368190 24.761839 BFGS: 160 12:16:57 -605.640870 24.186330 BFGS: 161 12:16:59 -607.715361 23.692565 BFGS: 162 12:16:59 -609.725924 23.229450 BFGS: 163 12:17:00 -611.624526 22.842659 BFGS: 164 12:17:01 -613.485148 22.403160 BFGS: 165 12:17:01 -615.275853 22.005915 BFGS: 166 12:17:03 -617.015573 21.571206 BFGS: 167 12:17:05 -618.705908 21.772242 BFGS: 168 12:17:07 -620.347855 22.708016 BFGS: 169 12:17:08 -621.941188 23.694229 BFGS: 170 12:17:10 -623.494746 24.682200 BFGS: 171 12:17:12 -625.035160 25.633774 BFGS: 172 12:17:14 -626.583798 26.589340 BFGS: 173 12:17:15 -628.197324 27.500648 BFGS: 174 12:17:16 -630.116571 28.650967 BFGS: 175 12:17:18 -631.933678 29.636748 BFGS: 176 12:17:19 -633.924761 31.106543 BFGS: 177 12:17:21 -636.144787 32.402693 BFGS: 178 12:17:23 -638.423037 34.820352 BFGS: 179 12:17:25 -640.768325 37.134484 BFGS: 180 12:17:26 -643.104620 39.747404 BFGS: 181 12:17:28 -645.478138 42.392945 BFGS: 182 12:17:30 -647.927929 45.114435 BFGS: 183 12:17:31 -650.234651 46.627066 BFGS: 184 12:17:32 -652.540604 47.752668 BFGS: 185 12:17:33 -654.859074 48.454083 BFGS: 186 12:17:34 -657.193535 49.651731 BFGS: 187 12:17:35 -659.618298 50.175546 BFGS: 188 12:17:36 -662.009484 51.623948 BFGS: 189 12:17:37 -664.514104 52.358272 BFGS: 190 12:17:37 -666.967434 53.549402 BFGS: 191 12:17:38 -669.404640 54.481970 BFGS: 192 12:17:39 -671.746437 55.551251 BFGS: 193 12:17:40 -674.043256 56.490851 BFGS: 194 12:17:41 -676.229370 57.465801 BFGS: 195 12:17:42 -678.378543 58.350326 BFGS: 196 12:17:42 -680.439445 59.176594 BFGS: 197 12:17:44 -682.485842 59.867453 BFGS: 198 12:17:45 -684.487513 60.391033 BFGS: 199 12:17:46 -686.506025 60.728985 BFGS: 200 12:17:47 -688.535699 60.863702 BFGS: 201 12:17:48 -690.623715 60.832321 BFGS: 202 12:17:50 -692.743266 60.599553 BFGS: 203 12:17:51 -694.884222 60.268758 BFGS: 204 12:17:52 -696.985167 59.763500 BFGS: 205 12:17:53 -699.019811 59.258483 BFGS: 206 12:17:55 -700.959096 58.625614 BFGS: 207 12:17:56 -702.798170 58.064699 BFGS: 208 12:17:57 -704.572391 57.421317 BFGS: 209 12:17:58 -706.279841 56.823064 BFGS: 210 12:18:00 -707.947544 56.226279 BFGS: 211 12:18:01 -709.546530 55.604357 BFGS: 212 12:18:02 -711.090426 55.020274 BFGS: 213 12:18:03 -712.541046 54.388397 BFGS: 214 12:18:05 -713.895616 53.761454 BFGS: 215 12:18:06 -715.303440 53.007180 BFGS: 216 12:18:08 -716.983879 52.198446 BFGS: 217 12:18:10 -718.467531 51.340497 BFGS: 218 12:18:13 -719.911811 50.455642 BFGS: 219 12:18:15 -721.167423 49.646161 BFGS: 220 12:18:17 -722.536804 48.674517 BFGS: 221 12:18:18 -723.952398 47.525867 BFGS: 222 12:18:19 -725.372180 46.450896 BFGS: 223 12:18:20 -726.789400 45.432589 BFGS: 224 12:18:22 -728.205775 44.368290 BFGS: 225 12:18:24 -729.557166 45.565792 BFGS: 226 12:18:26 -730.905585 47.006319 BFGS: 227 12:18:29 -732.546229 44.885321 BFGS: 228 12:18:31 -734.043154 45.309008 BFGS: 229 12:18:34 -735.506601 45.649911 BFGS: 230 12:18:35 -736.970764 45.947277 BFGS: 231 12:18:37 -738.443054 46.191189 BFGS: 232 12:18:41 -739.918590 46.385327 BFGS: 233 12:18:43 -741.388116 46.536291 BFGS: 234 12:18:47 -742.861339 46.885474 BFGS: 235 12:18:50 -744.332106 47.339938 BFGS: 236 12:18:54 -745.803039 47.778412 BFGS: 237 12:18:56 -747.264680 48.160362 BFGS: 238 12:18:57 -748.720561 48.539447 BFGS: 239 12:18:58 -750.165463 48.836117 BFGS: 240 12:18:59 -751.608869 49.161134 BFGS: 241 12:19:00 -753.043472 49.381076 BFGS: 242 12:19:02 -754.479419 49.685099 BFGS: 243 12:19:03 -755.901387 49.861262 BFGS: 244 12:19:04 -757.326117 50.130808 BFGS: 245 12:19:05 -758.746813 50.283500 BFGS: 246 12:19:07 -760.173808 50.518112 BFGS: 247 12:19:09 -761.591612 50.683560 BFGS: 248 12:19:12 -763.015507 50.872167 BFGS: 249 12:19:15 -764.442288 51.039587 BFGS: 250 12:19:19 -765.870957 51.214939 BFGS: 251 12:19:20 -767.302308 51.369539 BFGS: 252 12:19:21 -768.739729 51.530129 BFGS: 253 12:19:21 -770.180759 51.687058 BFGS: 254 12:19:22 -771.625671 51.834093 BFGS: 255 12:19:23 -773.083574 51.971609 BFGS: 256 12:19:24 -774.549259 52.116353 BFGS: 257 12:19:24 -776.028139 52.252380 BFGS: 258 12:19:25 -777.510429 52.386679 BFGS: 259 12:19:26 -779.013657 52.518832 BFGS: 260 12:19:26 -780.512382 52.649002 BFGS: 261 12:19:27 -782.035265 52.775053 BFGS: 262 12:19:28 -783.557034 52.885236 BFGS: 263 12:19:28 -785.111597 53.014589 BFGS: 264 12:19:29 -786.662669 53.123448 BFGS: 265 12:19:30 -788.248222 53.228721 BFGS: 266 12:19:30 -789.842374 53.329414 BFGS: 267 12:19:31 -791.472593 53.425882 BFGS: 268 12:19:32 -793.121770 53.498920 BFGS: 269 12:19:32 -794.811035 53.597265 BFGS: 270 12:19:33 -796.522583 53.670463 BFGS: 271 12:19:34 -798.266780 53.771307 BFGS: 272 12:19:34 -800.038066 53.823380 BFGS: 273 12:19:35 -801.852809 53.903340 BFGS: 274 12:19:35 -803.700270 53.934136 BFGS: 275 12:19:36 -805.594915 54.004330 BFGS: 276 12:19:37 -807.522901 54.014366 BFGS: 277 12:19:38 -809.492773 54.099540 BFGS: 278 12:19:39 -811.484200 54.091522 BFGS: 279 12:19:40 -813.515389 54.198325 BFGS: 280 12:19:41 -815.539697 54.193846 BFGS: 281 12:19:41 -817.605260 54.320068 BFGS: 282 12:19:42 -819.646250 54.274362 BFGS: 283 12:19:43 -821.752167 54.446431 BFGS: 284 12:19:43 -823.800082 54.374174 BFGS: 285 12:19:44 -825.935136 54.491508 BFGS: 286 12:19:47 -828.030748 54.406115 BFGS: 287 12:19:48 -830.211494 54.401011 BFGS: 288 12:19:50 -832.364468 54.305382 BFGS: 289 12:19:52 -834.530597 54.314108 BFGS: 290 12:19:53 -836.575608 54.312782 BFGS: 291 12:19:56 -838.574094 54.293420 BFGS: 292 12:19:57 -840.551990 54.010394 BFGS: 293 12:19:59 -842.565075 53.963875 BFGS: 294 12:20:00 -844.608617 53.479855 BFGS: 295 12:20:01 -846.780710 53.202999 BFGS: 296 12:20:02 -848.969999 52.896807 BFGS: 297 12:20:04 -851.253818 52.407579 BFGS: 298 12:20:06 -853.555872 52.146740 BFGS: 299 12:20:09 -855.870120 51.538335 BFGS: 300 12:20:10 -858.175430 51.231896 BFGS: 301 12:20:11 -860.464497 50.480701 BFGS: 302 12:20:13 -862.713626 50.105024 BFGS: 303 12:20:16 -864.946658 49.292330 BFGS: 304 12:20:18 -867.134355 48.763323 BFGS: 305 12:20:20 -869.309207 47.958301 BFGS: 306 12:20:22 -871.438647 47.293769 BFGS: 307 12:20:24 -873.552904 46.481347 BFGS: 308 12:20:26 -875.631910 45.706884 BFGS: 309 12:20:28 -877.690496 44.848171 BFGS: 310 12:20:29 -879.712368 43.986199 BFGS: 311 12:20:30 -881.702264 43.083454 BFGS: 312 12:20:31 -883.649476 42.174008 BFGS: 313 12:20:31 -885.558757 41.238272 BFGS: 314 12:20:32 -887.428652 40.295134 BFGS: 315 12:20:33 -889.259940 39.348422 BFGS: 316 12:20:33 -891.052497 38.409779 BFGS: 317 12:20:34 -892.810042 37.481762 BFGS: 318 12:20:34 -894.535822 36.573629 BFGS: 319 12:20:35 -896.234065 35.679467 BFGS: 320 12:20:36 -897.909869 34.809157 BFGS: 321 12:20:36 -899.563815 33.957971 BFGS: 322 12:20:37 -901.204562 33.113218 BFGS: 323 12:20:38 -902.822498 32.327094 BFGS: 324 12:20:39 -904.433662 31.515002 BFGS: 325 12:20:39 -906.023830 30.782027 BFGS: 326 12:20:40 -907.613879 29.992614 BFGS: 327 12:20:40 -909.181774 29.307414 BFGS: 328 12:20:41 -910.755679 28.542569 BFGS: 329 12:20:42 -912.309748 27.886064 BFGS: 330 12:20:43 -913.874227 27.137453 BFGS: 331 12:20:43 -915.424452 26.489032 BFGS: 332 12:20:45 -916.986432 25.750907 BFGS: 333 12:20:45 -918.539918 25.104305 BFGS: 334 12:20:46 -920.105410 24.364345 BFGS: 335 12:20:46 -921.666947 23.718128 BFGS: 336 12:20:46 -923.239677 22.984677 BFGS: 337 12:20:46 -924.809424 22.344786 BFGS: 338 12:20:47 -926.389556 21.620084 BFGS: 339 12:20:47 -927.967474 21.000439 BFGS: 340 12:20:47 -929.554726 20.294950 BFGS: 341 12:20:47 -931.140044 19.693873 BFGS: 342 12:20:48 -932.731621 19.018680 BFGS: 343 12:20:49 -934.321489 18.452692 BFGS: 344 12:20:49 -935.917190 17.814330 BFGS: 345 12:20:50 -937.509869 17.290656 BFGS: 346 12:20:51 -939.108722 16.701019 BFGS: 347 12:20:52 -940.707311 16.221864 BFGS: 348 12:20:54 -942.312120 15.688163 BFGS: 349 12:20:57 -943.920581 15.253542 BFGS: 350 12:20:59 -945.539447 14.781490 BFGS: 351 12:21:00 -947.168588 14.534097 BFGS: 352 12:21:03 -948.814766 14.491131 BFGS: 353 12:21:05 -950.481415 14.472079 BFGS: 354 12:21:08 -952.177573 14.457297 BFGS: 355 12:21:11 -953.860695 14.470815 BFGS: 356 12:21:14 -955.530932 14.498417 BFGS: 357 12:21:17 -957.198567 14.571557 BFGS: 358 12:21:21 -958.866343 14.664508 BFGS: 359 12:21:24 -960.545340 14.800578 BFGS: 360 12:21:27 -962.235704 14.939515 BFGS: 361 12:21:28 -963.936286 15.092780 BFGS: 362 12:21:30 -965.642000 15.235395 BFGS: 363 12:21:31 -967.348205 15.360697 BFGS: 364 12:21:32 -969.044063 15.650322 BFGS: 365 12:21:33 -970.726091 16.051378 BFGS: 366 12:21:34 -972.388554 16.398051 BFGS: 367 12:21:35 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-1394.333666 31.956834 BFGS: 701 12:27:01 -1396.152896 31.565246 BFGS: 702 12:27:01 -1397.981839 31.128982 BFGS: 703 12:27:02 -1399.807905 30.561342 BFGS: 704 12:27:02 -1401.844958 29.997842 BFGS: 705 12:27:02 -1403.751554 29.491886 BFGS: 706 12:27:02 -1406.011152 28.795873 BFGS: 707 12:27:02 -1408.506478 28.035824 BFGS: 708 12:27:03 -1411.233216 27.256595 BFGS: 709 12:27:04 -1414.031848 26.753501 BFGS: 710 12:27:04 -1416.989174 26.457289 BFGS: 711 12:27:05 -1419.856988 26.676719 BFGS: 712 12:27:06 -1422.346689 26.833922 BFGS: 713 12:27:06 -1425.494644 27.228938 BFGS: 714 12:27:07 -1428.766535 27.504815 BFGS: 715 12:27:08 -1432.047128 28.027247 BFGS: 716 12:27:08 -1435.083691 28.873327 BFGS: 717 12:27:09 -1438.720207 29.155807 BFGS: 718 12:27:10 -1442.347122 29.476945 BFGS: 719 12:27:10 -1446.096573 30.085149 BFGS: 720 12:27:11 -1449.676569 30.902270 BFGS: 721 12:27:12 -1453.777126 30.754688 BFGS: 722 12:27:12 -1457.384281 31.260013 BFGS: 723 12:27:13 -1461.108623 31.729305 BFGS: 724 12:27:13 -1464.852112 32.214867 BFGS: 725 12:27:14 -1468.456623 32.721800 BFGS: 726 12:27:15 -1471.833518 33.273464 BFGS: 727 12:27:15 -1474.930818 33.870366 BFGS: 728 12:27:16 -1477.795665 34.511446 BFGS: 729 12:27:16 -1480.474412 35.188492 BFGS: 730 12:27:17 -1483.020115 35.887752 BFGS: 731 12:27:19 -1485.479502 36.620918 BFGS: 732 12:27:20 -1487.881418 37.373685 BFGS: 733 12:27:21 -1490.236099 38.159410 BFGS: 734 12:27:23 -1492.553395 38.970244 BFGS: 735 12:27:23 -1494.849628 39.806359 BFGS: 736 12:27:24 -1497.127141 40.663065 BFGS: 737 12:27:25 -1499.400196 41.539231 BFGS: 738 12:27:26 -1501.675336 42.434127 BFGS: 739 12:27:27 -1503.955266 43.335290 BFGS: 740 12:27:29 -1506.254306 44.253127 BFGS: 741 12:27:30 -1508.581723 45.163875 BFGS: 742 12:27:31 -1510.939534 46.080772 BFGS: 743 12:27:32 -1513.334776 46.978891 BFGS: 744 12:27:32 -1515.771173 47.869595 BFGS: 745 12:27:32 -1518.261432 48.713045 BFGS: 746 12:27:32 -1520.734211 49.537939 BFGS: 747 12:27:32 -1523.215425 50.252794 BFGS: 748 12:27:33 -1525.636583 50.975891 BFGS: 749 12:27:34 -1528.129638 51.511584 BFGS: 750 12:27:35 -1530.550778 52.170935 BFGS: 751 12:27:35 -1533.117841 52.494058 BFGS: 752 12:27:36 -1535.574526 53.045069 BFGS: 753 12:27:38 -1538.222779 53.228852 BFGS: 754 12:27:39 -1540.658741 53.543625 BFGS: 755 12:27:40 -1543.205905 53.598903 BFGS: 756 12:27:41 -1545.615816 53.667803 BFGS: 757 12:27:42 -1548.070221 53.572901 BFGS: 758 12:27:44 -1550.465739 53.435266 BFGS: 759 12:27:45 -1552.901098 53.184582 BFGS: 760 12:27:46 -1555.316160 52.873619 BFGS: 761 12:27:47 -1557.766597 52.494641 BFGS: 762 12:27:48 -1560.220008 52.037077 BFGS: 763 12:27:49 -1562.727110 51.547243 BFGS: 764 12:27:50 -1565.236873 50.977493 BFGS: 765 12:27:50 -1567.829043 50.397798 BFGS: 766 12:27:51 -1570.423676 49.699363 BFGS: 767 12:27:52 -1573.149382 49.048549 BFGS: 768 12:27:53 -1575.856496 48.223644 BFGS: 769 12:27:53 -1578.728568 47.454193 BFGS: 770 12:27:54 -1581.564711 46.569400 BFGS: 771 12:27:55 -1584.485411 45.700111 BFGS: 772 12:27:55 -1587.351723 45.526342 BFGS: 773 12:27:56 -1590.344946 45.428448 BFGS: 774 12:27:56 -1593.387069 45.073972 BFGS: 775 12:27:57 -1596.601183 44.546308 BFGS: 776 12:27:58 -1599.951214 43.747869 BFGS: 777 12:27:58 -1603.547120 42.696369 BFGS: 778 12:27:59 -1607.349860 41.343653 BFGS: 779 12:28:00 -1611.497986 39.669609 BFGS: 780 12:28:00 -1615.928996 38.201696 BFGS: 781 12:28:01 -1620.799907 39.045539 BFGS: 782 12:28:01 -1625.988715 39.860050 BFGS: 783 12:28:02 -1631.726260 40.624446 BFGS: 784 12:28:03 -1637.566619 41.275059 BFGS: 785 12:28:03 -1643.614975 41.556842 BFGS: 786 12:28:04 -1649.734746 41.335756 BFGS: 787 12:28:05 -1657.286331 39.137986 BFGS: 788 12:28:05 -1663.708868 33.381745 BFGS: 789 12:28:06 -1668.917192 29.021425 BFGS: 790 12:28:08 -1672.705373 27.117303 BFGS: 791 12:28:10 -1675.755071 26.293723 BFGS: 792 12:28:11 -1678.874869 25.281645 BFGS: 793 12:28:13 -1681.656505 24.248385 BFGS: 794 12:28:14 -1684.380729 23.371529 BFGS: 795 12:28:14 -1686.683951 22.797039 BFGS: 796 12:28:14 -1688.739283 22.440266 BFGS: 797 12:28:15 -1690.346917 22.337659 BFGS: 798 12:28:16 -1691.742188 22.491687 BFGS: 799 12:28:16 -1692.888150 22.776237 BFGS: 800 12:28:17 -1693.995504 23.285971 BFGS: 801 12:28:18 -1695.011504 23.578353 BFGS: 802 12:28:18 -1696.059635 23.845833 BFGS: 803 12:28:18 -1697.063524 24.053501 BFGS: 804 12:28:20 -1698.106449 24.198704 BFGS: 805 12:28:21 -1699.109892 24.237067 BFGS: 806 12:28:21 -1700.144209 24.203102 BFGS: 807 12:28:22 -1701.138881 24.091384 BFGS: 808 12:28:23 -1702.154443 23.932987 BFGS: 809 12:28:23 -1703.124575 23.715307 BFGS: 810 12:28:24 -1704.109596 23.466297 BFGS: 811 12:28:25 -1705.045939 23.186231 BFGS: 812 12:28:26 -1705.984895 22.895979 BFGS: 813 12:28:26 -1706.880662 22.593258 BFGS: 814 12:28:27 -1707.774879 22.298642 BFGS: 815 12:28:28 -1708.626434 22.000109 BFGS: 816 12:28:29 -1709.472595 21.722596 BFGS: 817 12:28:29 -1710.278406 21.452578 BFGS: 818 12:28:30 -1711.074685 21.223271 BFGS: 819 12:28:31 -1711.834625 21.232265 BFGS: 820 12:28:32 -1712.582948 21.261281 BFGS: 821 12:28:32 -1713.294661 21.269113 BFGS: 822 12:28:33 -1713.996784 21.281861 BFGS: 823 12:28:34 -1714.662317 21.270870 BFGS: 824 12:28:35 -1715.321522 21.260860 BFGS: 825 12:28:35 -1715.946139 21.220443 BFGS: 826 12:28:36 -1716.560783 21.180261 BFGS: 827 12:28:37 -1717.144947 21.096105 BFGS: 828 12:28:38 -1717.727845 21.152557 BFGS: 829 12:28:38 -1718.284801 21.380457 BFGS: 830 12:28:39 -1718.853298 21.693400 BFGS: 831 12:28:40 -1719.415832 21.939044 BFGS: 832 12:28:41 -1720.063143 22.217339 BFGS: 833 12:28:43 -1720.759119 22.172619 BFGS: 834 12:28:44 -1721.639203 22.417198 BFGS: 835 12:28:45 -1722.921569 21.713901 BFGS: 836 12:28:46 -1723.692116 21.281139 BFGS: 837 12:28:47 -1724.541552 20.630555 BFGS: 838 12:28:49 -1725.378617 20.053547 BFGS: 839 12:28:50 -1726.309859 19.333921 BFGS: 840 12:28:51 -1727.300500 20.137299 BFGS: 841 12:28:52 -1728.450797 21.089593 BFGS: 842 12:28:53 -1729.839956 22.327348 BFGS: 843 12:28:54 -1731.251367 23.080000 BFGS: 844 12:28:54 -1733.134172 23.593542 BFGS: 845 12:28:55 -1734.204617 23.105751 BFGS: 846 12:28:56 -1735.176909 22.745823 BFGS: 847 12:28:58 -1736.116268 22.192098 BFGS: 848 12:29:00 -1737.053736 21.668570 BFGS: 849 12:29:02 -1737.990534 21.037812 BFGS: 850 12:29:03 -1738.930433 20.408333 BFGS: 851 12:29:06 -1739.868744 19.712511 BFGS: 852 12:29:08 -1740.801856 19.025401 BFGS: 853 12:29:09 -1741.730477 18.306435 BFGS: 854 12:29:09 -1742.645439 17.609435 BFGS: 855 12:29:10 -1743.552939 16.909496 BFGS: 856 12:29:10 -1744.443998 16.246594 BFGS: 857 12:29:11 -1745.319503 16.267180 BFGS: 858 12:29:11 -1746.181897 16.580697 BFGS: 859 12:29:12 -1747.031090 16.932892 BFGS: 860 12:29:13 -1747.859491 17.292245 BFGS: 861 12:29:13 -1748.673625 17.692193 BFGS: 862 12:29:14 -1749.469412 18.087625 BFGS: 863 12:29:15 -1750.258113 18.537473 BFGS: 864 12:29:15 -1751.022945 19.120411 BFGS: 865 12:29:15 -1751.785915 19.810393 BFGS: 866 12:29:16 -1752.517322 20.373621 BFGS: 867 12:29:17 -1753.250255 21.003806 BFGS: 868 12:29:17 -1753.944996 21.480551 BFGS: 869 12:29:17 -1754.642032 22.031622 BFGS: 870 12:29:18 -1755.307801 22.456250 BFGS: 871 12:29:19 -1755.976785 22.918662 BFGS: 872 12:29:19 -1756.625187 23.322778 BFGS: 873 12:29:20 -1757.275624 23.646827 BFGS: 874 12:29:21 -1757.925516 24.046004 BFGS: 875 12:29:22 -1758.581673 24.181881 BFGS: 876 12:29:22 -1759.276750 24.639702 BFGS: 877 12:29:23 -1759.972506 24.438225 BFGS: 878 12:29:24 -1760.802081 24.945100 BFGS: 879 12:29:25 -1761.685916 24.465122 BFGS: 880 12:29:26 -1763.022973 24.574629 BFGS: 881 12:29:26 -1764.895892 23.375661 BFGS: 882 12:29:27 -1766.178160 23.050119 BFGS: 883 12:29:28 -1767.307341 23.218313 BFGS: 884 12:29:29 -1768.509033 23.266126 BFGS: 885 12:29:29 -1769.634814 23.348918 BFGS: 886 12:29:30 -1770.785440 23.391863 BFGS: 887 12:29:31 -1771.877543 23.419779 BFGS: 888 12:29:31 -1772.930563 23.463888 BFGS: 889 12:29:32 -1773.956696 23.427254 BFGS: 890 12:29:33 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-1852.933326 12.443515 BFGS: 986 12:31:24 -1853.835090 12.665690 BFGS: 987 12:31:26 -1854.625739 12.790793 BFGS: 988 12:31:28 -1855.363027 13.007212 BFGS: 989 12:31:30 -1856.085130 12.981993 BFGS: 990 12:31:32 -1856.880662 13.299509 BFGS: 991 12:31:33 -1857.764875 14.236612 BFGS: 992 12:31:34 -1858.793657 15.368071 BFGS: 993 12:31:35 -1859.400285 15.304290 BFGS: 994 12:31:36 -1859.857170 14.705681 BFGS: 995 12:31:37 -1860.178808 13.786987 BFGS: 996 12:31:39 -1860.367573 13.283276 BFGS: 997 12:31:39 -1860.573127 13.463695 BFGS: 998 12:31:41 -1860.828342 13.506884 BFGS: 999 12:31:43 -1861.316594 13.315714 BFGS: 1000 12:31:45 -1861.875715 13.078874 BFGS: 1001 12:31:46 -1862.497234 13.087445 BFGS: 1002 12:31:48 -1863.134879 13.619052 BFGS: 1003 12:31:49 -1863.826940 14.135164 BFGS: 1004 12:31:51 -1864.601435 14.394627 BFGS: 1005 12:31:53 -1865.001934 13.955717 BFGS: 1006 12:31:54 -1865.373585 13.243704 BFGS: 1007 12:31:56 -1865.679754 12.559943 BFGS: 1008 12:31:58 -1865.981827 11.978996 BFGS: 1009 12:32:00 -1866.301911 11.422542 BFGS: 1010 12:32:02 -1866.669341 11.005109 BFGS: 1011 12:32:04 -1867.070236 10.631848 BFGS: 1012 12:32:07 -1867.533517 10.353405 BFGS: 1013 12:32:10 -1868.006185 10.132437 BFGS: 1014 12:32:12 -1868.355066 10.402032 BFGS: 1015 12:32:15 -1868.663687 10.675896 BFGS: 1016 12:32:18 -1868.816361 11.150227 BFGS: 1017 12:32:20 -1868.902168 11.297406 BFGS: 1018 12:32:22 -1868.968481 10.931334 BFGS: 1019 12:32:24 -1869.029404 10.376799 BFGS: 1020 12:32:26 -1869.087207 9.439630 BFGS: 1021 12:32:27 -1869.135962 8.681455 BFGS: 1022 12:32:29 -1869.173616 8.265937 BFGS: 1023 12:32:31 -1869.207632 8.121248 BFGS: 1024 12:32:32 -1869.248877 8.392889 BFGS: 1025 12:32:32 -1869.314820 8.822885 BFGS: 1026 12:32:33 -1869.401482 9.333160 BFGS: 1027 12:32:34 -1869.500283 9.509786 BFGS: 1028 12:32:34 -1869.613588 9.149965 BFGS: 1029 12:32:35 -1869.746095 8.411873 BFGS: 1030 12:32:36 -1869.899435 7.428051 BFGS: 1031 12:32:36 -1870.055945 7.237340 BFGS: 1032 12:32:37 -1870.169126 6.876892 BFGS: 1033 12:32:38 -1870.224842 7.272290 BFGS: 1034 12:32:39 -1870.252186 7.417772 BFGS: 1035 12:32:40 -1870.275034 7.468633 BFGS: 1036 12:32:41 -1870.311179 7.324190 BFGS: 1037 12:32:41 -1870.374326 7.031996 BFGS: 1038 12:32:42 -1870.504301 7.125119 BFGS: 1039 12:32:43 -1870.753494 7.294304 BFGS: 1040 12:32:43 -1871.133407 7.081379 BFGS: 1041 12:32:43 -1871.458213 6.262584 BFGS: 1042 12:32:44 -1871.605418 6.377708 BFGS: 1043 12:32:45 -1871.641568 6.545310 BFGS: 1044 12:32:46 -1871.657163 6.667429 BFGS: 1045 12:32:47 -1871.677681 6.716704 BFGS: 1046 12:32:48 -1871.702674 6.732454 BFGS: 1047 12:32:49 -1871.737772 6.666197 BFGS: 1048 12:32:50 -1871.793530 6.466372 BFGS: 1049 12:32:51 -1871.907762 6.048887 BFGS: 1050 12:32:51 -1872.119907 5.258885 BFGS: 1051 12:32:52 -1872.451615 4.037644 BFGS: 1052 12:32:53 -1872.772257 2.799533 BFGS: 1053 12:32:56 -1872.942134 2.499729 BFGS: 1054 12:32:57 -1872.988425 2.345688 BFGS: 1055 12:32:59 -1873.002370 2.332327 BFGS: 1056 12:33:00 -1873.008518 2.317957 BFGS: 1057 12:33:02 -1873.012076 2.290202 BFGS: 1058 12:33:03 -1873.015799 2.226132 BFGS: 1059 12:33:05 -1873.021920 2.105697 BFGS: 1060 12:33:06 -1873.034082 2.123727 BFGS: 1061 12:33:06 -1873.057842 2.322793 BFGS: 1062 12:33:07 -1873.099531 2.406401 BFGS: 1063 12:33:08 -1873.155557 2.296972 BFGS: 1064 12:33:08 -1873.201641 1.927294 BFGS: 1065 12:33:09 -1873.220137 1.843415 BFGS: 1066 12:33:10 -1873.223996 1.844698 BFGS: 1067 12:33:10 -1873.224761 1.846673 BFGS: 1068 12:33:11 -1873.225071 1.818657 BFGS: 1069 12:33:12 -1873.225368 1.806539 BFGS: 1070 12:33:13 -1873.225720 1.795606 BFGS: 1071 12:33:13 -1873.226720 1.785082 BFGS: 1072 12:33:13 -1873.228937 1.789447 BFGS: 1073 12:33:14 -1873.234913 1.922507 BFGS: 1074 12:33:14 -1873.249943 2.134033 BFGS: 1075 12:33:14 -1873.289464 2.452754 BFGS: 1076 12:33:15 -1873.404638 2.933506 BFGS: 1077 12:33:15 -1873.583989 3.552862 BFGS: 1078 12:33:16 -1873.935377 3.549025 BFGS: 1079 12:33:17 -1874.467087 3.443814 BFGS: 1080 12:33:18 -1875.162493 3.266765 BFGS: 1081 12:33:19 -1875.991818 3.056553 BFGS: 1082 12:33:20 -1876.918851 2.868026 BFGS: 1083 12:33:22 -1877.906178 2.893891 BFGS: 1084 12:33:24 -1878.918614 3.362742 BFGS: 1085 12:33:25 -1879.923197 3.834364 BFGS: 1086 12:33:27 -1880.916589 4.393038 BFGS: 1087 12:33:29 -1881.835387 4.966132 BFGS: 1088 12:33:32 -1882.615494 5.444566 BFGS: 1089 12:33:34 -1883.186360 5.821099 BFGS: 1090 12:33:37 -1883.595005 5.811421 BFGS: 1091 12:33:39 -1883.901422 5.845963 BFGS: 1092 12:33:42 -1884.089977 5.746783 BFGS: 1093 12:33:46 -1884.553823 5.415209 BFGS: 1094 12:33:51 -1884.781311 5.886978 BFGS: 1095 12:33:53 -1885.221483 6.192559 BFGS: 1096 12:33:55 -1885.642815 6.430912 BFGS: 1097 12:33:56 -1886.031891 6.403074 BFGS: 1098 12:33:58 -1886.379911 5.894213 BFGS: 1099 12:33:59 -1886.632450 5.656263 BFGS: 1100 12:34:01 -1886.968184 5.123711 BFGS: 1101 12:34:02 -1887.269131 4.429841 BFGS: 1102 12:34:04 -1887.422768 4.038353 BFGS: 1103 12:34:05 -1887.477050 3.772606 BFGS: 1104 12:34:08 -1887.487542 3.712740 BFGS: 1105 12:34:10 -1887.492580 3.692247 BFGS: 1106 12:34:13 -1887.496992 3.721229 BFGS: 1107 12:34:15 -1887.500819 3.708219 BFGS: 1108 12:34:18 -1887.503250 3.717404 BFGS: 1109 12:34:20 -1887.504786 3.715677 BFGS: 1110 12:34:23 -1887.505503 3.732814 BFGS: 1111 12:34:26 -1887.505860 3.740108 BFGS: 1112 12:34:27 -1887.506000 3.750128 BFGS: 1113 12:34:29 -1887.506125 3.759613 BFGS: 1114 12:34:31 -1887.506165 3.761601 BFGS: 1115 12:34:34 -1887.506300 3.759499 BFGS: 1116 12:34:37 -1887.506468 3.754215 BFGS: 1117 12:34:39 -1887.506902 3.738786 BFGS: 1118 12:34:42 -1887.507791 3.714810 BFGS: 1119 12:34:45 -1887.509906 3.674543 BFGS: 1120 12:34:46 -1887.514803 3.616650 BFGS: 1121 12:34:48 -1887.526580 3.533258 BFGS: 1122 12:34:49 -1887.555157 3.425104 BFGS: 1123 12:34:51 -1887.623149 3.263778 BFGS: 1124 12:34:53 -1887.789953 3.520688 BFGS: 1125 12:34:55 -1888.149291 3.973763 BFGS: 1126 12:34:56 -1888.697971 4.116018 BFGS: 1127 12:34:57 -1889.465715 3.674935 BFGS: 1128 12:34:57 -1889.975093 3.005932 BFGS: 1129 12:34:58 -1890.310696 2.347140 BFGS: 1130 12:34:59 -1890.488719 2.344918 BFGS: 1131 12:35:00 -1890.501042 2.257592 BFGS: 1132 12:35:00 -1890.509636 2.329546 BFGS: 1133 12:35:01 -1890.512942 2.300259 BFGS: 1134 12:35:02 -1890.518554 2.303171 BFGS: 1135 12:35:04 -1890.519427 2.318259 BFGS: 1136 12:35:05 -1890.520358 2.335949 BFGS: 1137 12:35:06 -1890.521312 2.328667 BFGS: 1138 12:35:07 -1890.524469 2.366770 BFGS: 1139 12:35:07 -1890.531516 2.427311 BFGS: 1140 12:35:08 -1890.549473 2.509353 BFGS: 1141 12:35:09 -1890.593612 2.644962 BFGS: 1142 12:35:09 -1890.695134 2.776097 BFGS: 1143 12:35:10 -1890.892859 2.783403 BFGS: 1144 12:35:11 -1891.167651 2.232508 BFGS: 1145 12:35:12 -1891.333283 1.519911 BFGS: 1146 12:35:12 -1891.415845 1.169077 BFGS: 1147 12:35:13 -1891.433445 1.040704 BFGS: 1148 12:35:14 -1891.434044 1.060096 BFGS: 1149 12:35:15 -1891.434286 1.074332 BFGS: 1150 12:35:16 -1891.434391 1.078563 BFGS: 1151 12:35:18 -1891.434445 1.086982 BFGS: 1152 12:35:19 -1891.434469 1.092459 BFGS: 1153 12:35:20 -1891.434484 1.098997 BFGS: 1154 12:35:21 -1891.434489 1.100936 BFGS: 1155 12:35:23 -1891.434494 1.104183 BFGS: 1156 12:35:24 -1891.434496 1.104949 BFGS: 1157 12:35:26 -1891.434508 1.107393 BFGS: 1158 12:35:26 -1891.434535 1.110409 BFGS: 1159 12:35:28 -1891.434609 1.115034 BFGS: 1160 12:35:30 -1891.434799 1.122109 BFGS: 1161 12:35:31 -1891.435300 1.131726 BFGS: 1162 12:35:33 -1891.436603 1.144316 BFGS: 1163 12:35:34 -1891.439976 1.158953 BFGS: 1164 12:35:37 -1891.447947 1.151849 BFGS: 1165 12:35:39 -1891.467870 1.085139 BFGS: 1166 12:35:41 -1891.504958 1.036863 BFGS: 1167 12:35:43 -1891.545877 0.896745 BFGS: 1168 12:35:46 -1891.578377 0.443895 BFGS: 1169 12:35:47 -1891.586413 0.393513 BFGS: 1170 12:35:49 -1891.587715 0.379197 BFGS: 1171 12:35:51 -1891.587790 0.372262 BFGS: 1172 12:35:53 -1891.587806 0.364415 BFGS: 1173 12:35:54 -1891.587812 0.360134 BFGS: 1174 12:35:55 -1891.587816 0.355821 BFGS: 1175 12:35:57 -1891.587816 0.355684 BFGS: 1176 12:35:58 -1891.587816 0.355900 BFGS: 1177 12:35:59 -1891.587816 0.355951 BFGS: 1178 12:36:00 -1891.587816 0.356093 BFGS: 1179 12:36:01 -1891.587816 0.356137 BFGS: 1180 12:36:02 -1891.587816 0.356243 BFGS: 1181 12:36:03 -1891.587816 0.356358 BFGS: 1182 12:36:04 -1891.587818 0.356546 BFGS: 1183 12:36:05 -1891.587820 0.356829 BFGS: 1184 12:36:07 -1891.587828 0.357293 BFGS: 1185 12:36:08 -1891.587847 0.358048 BFGS: 1186 12:36:08 -1891.587896 0.359302 BFGS: 1187 12:36:09 -1891.588027 0.361358 BFGS: 1188 12:36:10 -1891.588360 0.365704 BFGS: 1189 12:36:11 -1891.589095 0.402590 BFGS: 1190 12:36:12 -1891.591187 0.451873 BFGS: 1191 12:36:13 -1891.594881 0.451629 BFGS: 1192 12:36:14 -1891.599763 0.325619 BFGS: 1193 12:36:15 -1891.602748 0.131885 BFGS: 1194 12:36:15 -1891.603513 0.024245 BFGS: 1195 12:36:16 -1891.603565 0.003091 BFGS: 1196 12:36:17 -1891.603566 0.000845 BFGS: 1197 12:36:17 -1891.603566 0.000219 BFGS: 1198 12:36:18 -1891.603566 0.000046 BFGS: 1199 12:36:18 -1891.603566 0.000010 BFGS: 1200 12:36:19 -1891.603566 0.000002 BFGS: 1201 12:36:20 -1891.603566 0.000001 BFGS: 1202 12:36:20 -1891.603566 0.000000 BFGS: 1203 12:36:21 -1891.603566 0.000000 BFGS: 1204 12:36:23 -1891.603566 0.000000 BFGS: 1205 12:36:24 -1891.603566 0.000000 BFGS: 1206 12:36:26 -1891.603566 0.000000 Minimization converged after 1206 steps. Maximum force component: 9.315704269346591e-09 eV/Angstrom Maximum stress component: 4.430869953071815e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.08166075 0.96893895 0.38828128] [0.91833925 0.03106105 0.88828128] [0.58166075 0.53106105 0.38828128] [0.41833925 0.46893895 0.88828128] [0.21667641 0.21231302 0.78749466] [0.78332359 0.78768698 0.28749466] [0.71667641 0.28768698 0.78749466] [0.28332359 0.71231302 0.28749466] [0.04305217 0.05892592 0.33583069] [0.95694783 0.94107408 0.83583069] [0.54305217 0.44107408 0.33583069] [0.45694783 0.55892592 0.83583069] [0.90240251 0.65217878 0.0154802 ] [0.09759749 0.34782122 0.5154802 ] [0.40240251 0.84782122 0.0154802 ] [0.59759749 0.15217878 0.5154802 ] [0.37507603 0.66106571 0.19267407] [0.62492397 0.33893429 0.69267407] [0.87507603 0.83893429 0.19267407] [0.12492397 0.16106571 0.69267407] [0.73580523 0.3110064 0.59440518] [0.26419477 0.6889936 0.09440518] [0.23580523 0.1889936 0.59440518] [0.76419477 0.8110064 0.09440518] [0.08881541 0.12409284 0.96606706] [0.91118459 0.87590716 0.46606706] [0.58881541 0.37590716 0.96606706] [0.41118459 0.62409284 0.46606706] [0.98581499 0.96090358 0.12890457] [0.01418501 0.03909642 0.62890457] [0.48581499 0.53909642 0.12890457] [0.51418501 0.46090358 0.62890457] [0.80151627 0.17579498 0.63903804] [0.19848373 0.82420502 0.13903804] [0.30151627 0.32420502 0.63903804] [0.69848373 0.67579498 0.13903804] [0.97911958 0.71112214 0.27127986] [0.02088042 0.28887786 0.77127986] [0.47911958 0.78887786 0.27127986] [0.52088042 0.21112214 0.77127986] [0.55666649 0.29851638 0.43297461] [0.44333351 0.70148362 0.93297461] [0.05666649 0.20148362 0.43297461] [0.94333351 0.79851638 0.93297461] [0.80876547 0.42098982 0.75210325] [0.19123453 0.57901018 0.25210325] [0.30876547 0.07901018 0.75210325] [0.69123453 0.92098982 0.25210325] [0.76506251 0.16586716 0.14299623] [0.23493749 0.83413284 0.64299623] [0.26506251 0.33413284 0.14299623] [0.73493749 0.66586716 0.64299623] [0.86015174 0.45277487 0.26244945] [0.13984826 0.54722513 0.76244945] [0.36015174 0.04722513 0.26244945] [0.63984826 0.95277487 0.76244945]] cellpar = Cell([4.38076830299623, 6.468110183565293, 3.25884806802465]) forces = [[-5.32139907e-09 5.39576933e-09 -3.53609791e-10] [ 5.32139907e-09 -5.39576933e-09 -3.53609791e-10] [-5.32139907e-09 -5.39576933e-09 -3.53609791e-10] [ 5.32139907e-09 5.39576933e-09 -3.53609791e-10] [ 4.57655639e-10 2.89164406e-09 1.48551376e-09] [-4.57655639e-10 -2.89164406e-09 1.48551376e-09] [ 4.57655639e-10 -2.89164406e-09 1.48551376e-09] [-4.57655639e-10 2.89164406e-09 1.48551376e-09] [ 2.93476549e-09 -5.77589262e-09 -1.00444196e-10] [-2.93476549e-09 5.77589262e-09 -1.00444196e-10] [ 2.93476549e-09 5.77589262e-09 -1.00444196e-10] [-2.93476549e-09 -5.77589262e-09 -1.00444196e-10] [ 1.47731746e-09 1.00438373e-10 2.67484929e-09] [-1.47731746e-09 -1.00438373e-10 2.67484929e-09] [ 1.47731746e-09 -1.00438373e-10 2.67484929e-09] [-1.47731746e-09 1.00438373e-10 2.67484929e-09] [-2.94952974e-09 -5.74715297e-10 -3.78104114e-09] [ 2.94952974e-09 5.74715297e-10 -3.78104114e-09] [-2.94952974e-09 5.74715297e-10 -3.78104114e-09] [ 2.94952974e-09 -5.74715297e-10 -3.78104114e-09] [-4.92448146e-09 -3.32844263e-09 -8.80143052e-10] [ 4.92448146e-09 3.32844263e-09 -8.80143052e-10] [-4.92448146e-09 3.32844263e-09 -8.80143052e-10] [ 4.92448146e-09 -3.32844263e-09 -8.80143052e-10] [ 8.60970793e-09 -1.14719563e-09 -6.20941136e-09] [-8.60970793e-09 1.14719563e-09 -6.20941136e-09] [ 8.60970793e-09 1.14719563e-09 -6.20941136e-09] [-8.60970793e-09 -1.14719563e-09 -6.20941136e-09] [ 2.62541988e-10 -1.49858514e-12 3.28483275e-09] [-2.62541988e-10 1.49858514e-12 3.28483275e-09] [ 2.62541988e-10 1.49858514e-12 3.28483275e-09] [-2.62541988e-10 -1.49858514e-12 3.28483275e-09] [-2.99418550e-09 2.06231055e-09 1.03683374e-09] [ 2.99418550e-09 -2.06231055e-09 1.03683374e-09] [-2.99418550e-09 -2.06231055e-09 1.03683374e-09] [ 2.99418550e-09 2.06231055e-09 1.03683374e-09] [-2.74713762e-10 -3.86064018e-09 -2.80586361e-09] [ 2.74713762e-10 3.86064018e-09 -2.80586361e-09] [-2.74713762e-10 3.86064018e-09 -2.80586361e-09] [ 2.74713762e-10 -3.86064018e-09 -2.80586361e-09] [-1.03756168e-09 3.05220758e-09 -1.28544778e-09] [ 1.03756168e-09 -3.05220758e-09 -1.28544778e-09] [-1.03756168e-09 -3.05220758e-09 -1.28544778e-09] [ 1.03756168e-09 3.05220758e-09 -1.28544778e-09] [-3.69414736e-09 3.28388400e-10 9.31570427e-09] [ 3.69414736e-09 -3.28388400e-10 9.31570427e-09] [-3.69414736e-09 -3.28388400e-10 9.31570427e-09] [ 3.69414736e-09 3.28388400e-10 9.31570427e-09] [-5.80328843e-09 -3.26759747e-09 3.94405562e-09] [ 5.80328843e-09 3.26759747e-09 3.94405562e-09] [-5.80328843e-09 3.26759747e-09 3.94405562e-09] [ 5.80328843e-09 -3.26759747e-09 3.94405562e-09] [ 3.63681468e-10 -8.06095888e-10 -6.32582928e-09] [-3.63681468e-10 8.06095888e-10 -6.32582928e-09] [ 3.63681468e-10 8.06095888e-10 -6.32582928e-09] [-3.63681468e-10 -8.06095888e-10 -6.32582928e-09]] stress = [ 2.79815871e-10 1.48355455e-10 -4.43086995e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -33.77863510902076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0