element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_mP32_4_2a_12a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1466', '0.7742283', '0.96860045', '95.8058', '0.75192886', '0.10608122', '0.91670524', '0.78234904', '0.59285649', '0.52881146', '0.63407828', '0.42048132', '0.065076607', '0.86805794', '0.41192568', '0.098019401', '0.76200552', '0.49835461', '0.88578987', '0.86757045', '0.098249581', '0.79783963', '0.59343613', '0.061635097', '0.83911678', '0.79720788', '0.96648424', '0.050007097', '0.59970264', '0.87879477', '0.38784425', '0.76334614', '0.98832712', '0.54770072', '0.81949191', '0.90364469', '0.33289045', '0.88707987', '0.61561803', '0.67815999', '0.85900414', '0.47343232', '0.41252627', '0.63390578', '0.49972065', '0.56086589', '0.7530768', '0.37736936', '0.99929385', '0.73792311', '0.85772481', '0.44165066'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] representative atom coordinates = [[8.3294760e-02 1.0608122e-01 7.5192886e-01] [4.7118854e-01 5.9285649e-01 7.8234904e-01] [9.3492339e-01 4.2048132e-01 6.3407828e-01] [9.0198060e-01 4.1192568e-01 8.6805794e-01] [1.1421013e-01 4.9835461e-01 7.6200552e-01] [2.0216037e-01 9.8249581e-02 8.6757045e-01] [1.6088322e-01 6.1635097e-02 5.9343613e-01] [9.4999290e-01 9.6648424e-01 7.9720788e-01] [6.1215575e-01 8.7879477e-01 5.9970264e-01] [4.5229928e-01 9.8832712e-01 7.6334614e-01] [6.6710955e-01 9.0364469e-01 8.1949191e-01] [3.2184001e-01 6.1561803e-01 8.8707987e-01] [5.8747373e-01 4.7343232e-01 8.5900414e-01] [4.3913411e-01 4.9972065e-01 6.3390578e-01] [7.0615000e-04 3.7736936e-01 7.5307680e-01] [5.5834934e-01 8.5772481e-01 7.3792311e-01]] spacegroup = 4 cell = [[6.9222, 0, 0], [0, 5.5331, 0], [0.72292867008816, 0, 7.1099413287287]] ========================================= Step Time Energy fmax BFGS: 0 12:23:37 -146.284268 7.4938 BFGS: 1 12:23:37 -147.332200 36.4333 BFGS: 2 12:23:37 -147.662663 25.8334 BFGS: 3 12:23:37 -147.452656 18.2649 BFGS: 4 12:23:38 -149.377281 16.8630 BFGS: 5 12:23:38 -148.795527 22.3979 BFGS: 6 12:23:38 -147.614246 15.9002 BFGS: 7 12:23:39 -149.891334 13.2500 BFGS: 8 12:23:39 -148.079409 37.7571 BFGS: 9 12:23:39 -149.159020 28.5848 BFGS: 10 12:23:40 -148.511922 15.1358 BFGS: 11 12:23:40 -148.222625 18.9801 BFGS: 12 12:23:40 -147.833913 31.1646 BFGS: 13 12:23:41 -148.882663 14.0995 BFGS: 14 12:23:42 -149.604370 16.1299 BFGS: 15 12:23:42 -149.667571 10.4601 BFGS: 16 12:23:43 -149.986277 6.8708 BFGS: 17 12:23:44 -150.432720 8.6146 BFGS: 18 12:23:44 -150.857843 4.2209 BFGS: 19 12:23:45 -150.003462 11.8209 BFGS: 20 12:23:45 -150.974333 1.1076 BFGS: 21 12:23:45 -150.981828 1.7627 BFGS: 22 12:23:46 -150.983800 3.5613 BFGS: 23 12:23:46 -151.084805 1.2694 BFGS: 24 12:23:47 -151.207890 1.0402 BFGS: 25 12:23:47 -151.453166 1.7355 BFGS: 26 12:23:47 -151.687645 3.2192 BFGS: 27 12:23:48 -151.914754 4.9493 BFGS: 28 12:23:48 -152.136534 6.5223 BFGS: 29 12:23:49 -152.358617 7.9051 BFGS: 30 12:23:50 -152.588144 9.0828 BFGS: 31 12:23:50 -152.829341 10.0904 BFGS: 32 12:23:51 -153.085294 10.9465 BFGS: 33 12:23:52 -153.357676 11.7095 BFGS: 34 12:23:53 -153.647421 12.4004 BFGS: 35 12:23:53 -153.953627 13.0113 BFGS: 36 12:23:54 -154.277966 13.5676 BFGS: 37 12:23:54 -154.619230 14.0829 BFGS: 38 12:23:55 -154.977858 14.5602 BFGS: 39 12:23:56 -155.351380 15.0065 BFGS: 40 12:23:56 -155.730903 15.4190 BFGS: 41 12:23:57 -156.182463 15.8524 BFGS: 42 12:23:58 -156.634681 16.2400 BFGS: 43 12:23:58 -157.104740 17.7767 BFGS: 44 12:23:59 -157.717613 21.9074 BFGS: 45 12:23:59 -158.596714 27.3324 BFGS: 46 12:24:00 -159.807702 32.2114 BFGS: 47 12:24:00 -161.676742 40.6616 BFGS: 48 12:24:01 -164.583074 43.5404 BFGS: 49 12:24:01 -166.505830 51.1719 BFGS: 50 12:24:02 -168.751219 40.9943 BFGS: 51 12:24:03 -170.936986 37.6199 BFGS: 52 12:24:03 -173.451486 36.3836 BFGS: 53 12:24:04 -176.326784 33.9294 BFGS: 54 12:24:05 -178.817640 32.2998 BFGS: 55 12:24:05 -181.553615 28.3410 BFGS: 56 12:24:06 -184.403669 24.8795 BFGS: 57 12:24:06 -187.248957 24.5482 BFGS: 58 12:24:07 -190.097004 26.5432 BFGS: 59 12:24:08 -192.894361 30.4647 BFGS: 60 12:24:08 -195.727844 35.5810 BFGS: 61 12:24:09 -198.630331 37.9564 BFGS: 62 12:24:09 -201.479888 41.5152 BFGS: 63 12:24:09 -204.420346 37.9958 BFGS: 64 12:24:10 -207.190756 35.7674 BFGS: 65 12:24:11 -210.468354 55.4130 BFGS: 66 12:24:11 -213.799397 79.1754 BFGS: 67 12:24:11 -216.904690 106.9092 BFGS: 68 12:24:12 -220.022050 120.3819 BFGS: 69 12:24:13 -223.515288 113.2205 BFGS: 70 12:24:13 -226.901772 98.2530 BFGS: 71 12:24:14 -229.942634 70.0090 BFGS: 72 12:24:15 -231.719188 41.0505 BFGS: 73 12:24:15 -233.895187 29.8581 BFGS: 74 12:24:16 -236.397351 36.7616 BFGS: 75 12:24:16 -238.964150 28.2751 BFGS: 76 12:24:17 -244.558846 26.1601 BFGS: 77 12:24:17 -249.028444 23.1524 BFGS: 78 12:24:18 -254.742227 27.3712 BFGS: 79 12:24:19 -260.006959 33.4081 BFGS: 80 12:24:19 -264.826375 31.9089 BFGS: 81 12:24:20 -268.610846 20.7714 BFGS: 82 12:24:20 -272.633470 26.5383 BFGS: 83 12:24:22 -276.562315 25.1084 BFGS: 84 12:24:22 -280.017145 30.4885 BFGS: 85 12:24:23 -282.470477 20.0754 BFGS: 86 12:24:23 -284.865438 19.6764 BFGS: 87 12:24:24 -287.433955 18.4056 BFGS: 88 12:24:25 -290.140742 22.4587 BFGS: 89 12:24:25 -293.019446 25.9290 BFGS: 90 12:24:25 -295.161874 23.5476 BFGS: 91 12:24:26 -297.435197 20.8013 BFGS: 92 12:24:27 -299.570961 28.0962 BFGS: 93 12:24:27 -301.569882 24.0758 BFGS: 94 12:24:28 -303.672077 25.3680 BFGS: 95 12:24:29 -305.451598 25.8709 BFGS: 96 12:24:30 -307.678243 22.3626 BFGS: 97 12:24:30 -309.762565 16.7964 BFGS: 98 12:24:31 -311.803756 13.6439 BFGS: 99 12:24:31 -313.649024 15.2343 BFGS: 100 12:24:32 -315.521473 16.9351 BFGS: 101 12:24:33 -317.176214 18.1837 BFGS: 102 12:24:34 -318.805290 15.9896 BFGS: 103 12:24:34 -320.503309 20.0705 BFGS: 104 12:24:35 -322.287601 28.2353 BFGS: 105 12:24:35 -323.707937 34.9846 BFGS: 106 12:24:36 -324.780526 40.2751 BFGS: 107 12:24:37 -326.373779 26.8799 BFGS: 108 12:24:38 -327.451005 28.3306 BFGS: 109 12:24:38 -328.952716 21.2488 BFGS: 110 12:24:39 -329.983540 22.0004 BFGS: 111 12:24:40 -330.886509 22.7357 BFGS: 112 12:24:40 -332.046126 11.3881 BFGS: 113 12:24:41 -333.100115 11.4793 BFGS: 114 12:24:42 -333.977560 11.6062 BFGS: 115 12:24:42 -334.851999 12.4107 BFGS: 116 12:24:43 -335.719103 14.8795 BFGS: 117 12:24:44 -336.572690 17.0073 BFGS: 118 12:24:45 -337.384056 19.0103 BFGS: 119 12:24:46 -338.147174 20.6353 BFGS: 120 12:24:47 -338.830766 22.1649 BFGS: 121 12:24:48 -339.433246 23.1690 BFGS: 122 12:24:48 -339.914804 24.2283 BFGS: 123 12:24:49 -340.312780 24.7545 BFGS: 124 12:24:49 -340.644921 25.5178 BFGS: 125 12:24:50 -340.945647 26.4976 BFGS: 126 12:24:51 -341.284474 27.3144 BFGS: 127 12:24:51 -341.626643 27.8334 BFGS: 128 12:24:52 -342.005157 28.1458 BFGS: 129 12:24:53 -342.384667 28.1865 BFGS: 130 12:24:53 -342.771086 28.2150 BFGS: 131 12:24:54 -343.152179 28.1790 BFGS: 132 12:24:55 -343.525791 28.2823 BFGS: 133 12:24:56 -343.894057 28.3671 BFGS: 134 12:24:57 -344.248262 28.6545 BFGS: 135 12:24:58 -344.604849 28.9274 BFGS: 136 12:24:59 -344.947156 29.4126 BFGS: 137 12:24:59 -345.296526 30.3025 BFGS: 138 12:25:00 -345.634581 32.4093 BFGS: 139 12:25:01 -345.978058 34.2832 BFGS: 140 12:25:01 -346.307734 35.6495 BFGS: 141 12:25:02 -346.641036 36.3599 BFGS: 142 12:25:03 -346.950547 36.0871 BFGS: 143 12:25:04 -347.285072 34.9877 BFGS: 144 12:25:04 -347.620371 33.7991 BFGS: 145 12:25:05 -348.031472 33.5525 BFGS: 146 12:25:06 -348.478506 33.5735 BFGS: 147 12:25:08 -348.983875 33.4872 BFGS: 148 12:25:09 -349.515204 33.6815 BFGS: 149 12:25:09 -350.075060 33.7746 BFGS: 150 12:25:10 -350.647905 33.9443 BFGS: 151 12:25:10 -351.238511 33.7728 BFGS: 152 12:25:10 -351.832528 33.3739 BFGS: 153 12:25:11 -352.441041 32.3324 BFGS: 154 12:25:11 -353.041377 31.3462 BFGS: 155 12:25:12 -353.658596 30.0687 BFGS: 156 12:25:13 -354.242621 29.4096 BFGS: 157 12:25:14 -354.847702 28.3820 BFGS: 158 12:25:15 -355.401252 27.9740 BFGS: 159 12:25:15 -355.980663 27.1511 BFGS: 160 12:25:16 -356.512969 26.7057 BFGS: 161 12:25:17 -357.056465 26.0796 BFGS: 162 12:25:18 -357.572245 25.5655 BFGS: 163 12:25:19 -358.080676 25.0265 BFGS: 164 12:25:19 -358.579587 24.5362 BFGS: 165 12:25:20 -359.056592 23.9965 BFGS: 166 12:25:20 -359.535104 23.5732 BFGS: 167 12:25:21 -359.991496 23.0696 BFGS: 168 12:25:21 -360.442871 22.6641 BFGS: 169 12:25:22 -360.882611 22.2259 BFGS: 170 12:25:23 -361.310714 21.8381 BFGS: 171 12:25:23 -361.733931 21.4631 BFGS: 172 12:25:24 -362.141447 21.0691 BFGS: 173 12:25:25 -362.549293 20.7565 BFGS: 174 12:25:26 -362.941298 20.3563 BFGS: 175 12:25:27 -363.331870 20.0777 BFGS: 176 12:25:27 -363.711738 19.6805 BFGS: 177 12:25:28 -364.089141 19.4374 BFGS: 178 12:25:28 -364.458262 19.0148 BFGS: 179 12:25:28 -364.825365 18.8070 BFGS: 180 12:25:28 -365.186461 18.3828 BFGS: 181 12:25:28 -365.545777 18.1591 BFGS: 182 12:25:28 -365.901208 17.7742 BFGS: 183 12:25:28 -366.255121 17.5038 BFGS: 184 12:25:29 -366.606615 17.1580 BFGS: 185 12:25:30 -366.957620 16.8713 BFGS: 186 12:25:30 -367.306741 16.5453 BFGS: 187 12:25:31 -367.655994 16.2534 BFGS: 188 12:25:31 -368.004528 15.9539 BFGS: 189 12:25:32 -368.352478 15.6615 BFGS: 190 12:25:32 -368.700822 15.3830 BFGS: 191 12:25:33 -369.049075 15.1119 BFGS: 192 12:25:33 -369.397754 14.8499 BFGS: 193 12:25:33 -369.746391 14.5948 BFGS: 194 12:25:34 -370.095458 14.3515 BFGS: 195 12:25:34 -370.444500 14.1132 BFGS: 196 12:25:35 -370.793961 13.8906 BFGS: 197 12:25:36 -371.143233 13.6783 BFGS: 198 12:25:37 -371.493487 13.4902 BFGS: 199 12:25:38 -371.843661 13.2920 BFGS: 200 12:25:39 -372.195337 13.2883 BFGS: 201 12:25:40 -372.547122 13.4115 BFGS: 202 12:25:40 -372.900628 13.5147 BFGS: 203 12:25:41 -373.255967 13.6549 BFGS: 204 12:25:42 -373.614847 13.7934 BFGS: 205 12:25:42 -373.976667 14.0020 BFGS: 206 12:25:43 -374.342599 14.1890 BFGS: 207 12:25:44 -374.714881 14.4703 BFGS: 208 12:25:44 -375.094908 14.7836 BFGS: 209 12:25:45 -375.485240 15.2262 BFGS: 210 12:25:46 -375.888461 15.7130 BFGS: 211 12:25:47 -376.308177 16.3743 BFGS: 212 12:25:48 -376.744821 17.0372 BFGS: 213 12:25:49 -377.199456 17.7842 BFGS: 214 12:25:50 -377.668574 18.6280 BFGS: 215 12:25:51 -378.142990 20.6138 BFGS: 216 12:25:51 -378.615461 22.3332 BFGS: 217 12:25:52 -379.074799 23.8626 BFGS: 218 12:25:53 -379.530321 24.9953 BFGS: 219 12:25:54 -379.980182 26.0752 BFGS: 220 12:25:55 -380.441204 26.8329 BFGS: 221 12:25:56 -380.899593 27.7417 BFGS: 222 12:25:56 -381.375288 28.4295 BFGS: 223 12:25:57 -381.850607 29.2481 BFGS: 224 12:25:57 -382.344348 30.0624 BFGS: 225 12:25:58 -382.852254 30.8315 BFGS: 226 12:25:59 -383.383695 31.8101 BFGS: 227 12:26:00 -383.900129 32.5257 BFGS: 228 12:26:01 -384.373939 33.4251 BFGS: 229 12:26:02 -384.838007 34.0606 BFGS: 230 12:26:03 -385.311733 34.7217 BFGS: 231 12:26:04 -385.814580 35.3788 BFGS: 232 12:26:04 -386.340748 36.0976 BFGS: 233 12:26:05 -386.913467 36.7497 BFGS: 234 12:26:05 -387.542659 37.5023 BFGS: 235 12:26:06 -388.259541 38.1919 BFGS: 236 12:26:08 -389.090255 39.0486 BFGS: 237 12:26:08 -390.089865 39.7849 BFGS: 238 12:26:09 -391.314086 40.7825 BFGS: 239 12:26:09 -392.839201 41.4861 BFGS: 240 12:26:10 -394.742121 42.5985 BFGS: 241 12:26:11 -397.071976 43.0891 BFGS: 242 12:26:12 -399.840841 44.3207 BFGS: 243 12:26:12 -402.811131 44.4175 BFGS: 244 12:26:13 -404.856241 45.2190 BFGS: 245 12:26:14 -406.453716 45.0173 BFGS: 246 12:26:15 -407.692991 44.9938 BFGS: 247 12:26:16 -408.725913 44.5508 BFGS: 248 12:26:17 -409.664787 44.2106 BFGS: 249 12:26:17 -410.551685 43.6839 BFGS: 250 12:26:18 -411.414526 43.1700 BFGS: 251 12:26:18 -412.256734 42.5647 BFGS: 252 12:26:19 -413.084923 41.9284 BFGS: 253 12:26:20 -413.905333 41.2582 BFGS: 254 12:26:20 -414.716028 40.5591 BFGS: 255 12:26:21 -415.530108 39.8006 BFGS: 256 12:26:22 -416.349790 38.8686 BFGS: 257 12:26:23 -417.155273 37.7635 BFGS: 258 12:26:23 -418.353343 36.9708 BFGS: 259 12:26:23 -419.496839 35.4864 BFGS: 260 12:26:24 -420.641263 33.8066 BFGS: 261 12:26:25 -421.775717 33.5008 BFGS: 262 12:26:25 -422.895255 35.3947 BFGS: 263 12:26:26 -423.994665 37.2566 BFGS: 264 12:26:26 -425.075000 39.1067 BFGS: 265 12:26:27 -426.136055 40.9141 BFGS: 266 12:26:28 -427.183074 42.7025 BFGS: 267 12:26:28 -428.220644 44.4498 BFGS: 268 12:26:29 -429.255056 46.1758 BFGS: 269 12:26:30 -430.289480 47.8678 BFGS: 270 12:26:30 -431.324919 49.5574 BFGS: 271 12:26:31 -432.360971 51.2254 BFGS: 272 12:26:32 -433.397080 54.0032 BFGS: 273 12:26:33 -434.432324 57.2730 BFGS: 274 12:26:34 -435.466697 60.5167 BFGS: 275 12:26:34 -436.497906 63.6802 BFGS: 276 12:26:35 -437.526134 66.7701 BFGS: 277 12:26:35 -438.551388 69.7615 BFGS: 278 12:26:37 -439.573821 72.6663 BFGS: 279 12:26:38 -440.594992 75.4713 BFGS: 280 12:26:38 -441.618450 78.2157 BFGS: 281 12:26:39 -442.643406 80.8760 BFGS: 282 12:26:39 -443.669987 83.4815 BFGS: 283 12:26:40 -444.696744 86.0092 BFGS: 284 12:26:41 -445.721147 88.4300 BFGS: 285 12:26:42 -446.741129 90.6920 BFGS: 286 12:26:42 -447.754403 92.7745 BFGS: 287 12:26:42 -448.756715 94.5885 BFGS: 288 12:26:43 -449.741428 96.0854 BFGS: 289 12:26:43 -450.701568 97.0647 BFGS: 290 12:26:44 -451.631877 97.5783 BFGS: 291 12:26:45 -452.536987 97.2956 BFGS: 292 12:26:45 -453.426375 96.8095 BFGS: 293 12:26:45 -454.319725 95.5725 BFGS: 294 12:26:46 -455.220942 94.4059 BFGS: 295 12:26:46 -456.155770 93.0292 BFGS: 296 12:26:47 -457.115888 91.3982 BFGS: 297 12:26:48 -458.118501 90.0576 BFGS: 298 12:26:48 -459.141383 88.2404 BFGS: 299 12:26:48 -460.203687 86.6118 BFGS: 300 12:26:48 -461.260960 84.8044 BFGS: 301 12:26:50 -462.307618 82.9884 BFGS: 302 12:26:50 -463.344498 81.0943 BFGS: 303 12:26:52 -464.379311 79.1254 BFGS: 304 12:26:52 -465.410175 77.1032 BFGS: 305 12:26:52 -466.438672 74.9952 BFGS: 306 12:26:54 -467.462925 72.8376 BFGS: 307 12:26:54 -468.484359 70.6216 BFGS: 308 12:26:55 -469.504761 68.3785 BFGS: 309 12:26:55 -470.525609 66.0932 BFGS: 310 12:26:57 -471.547761 63.7836 BFGS: 311 12:26:57 -472.576116 61.4171 BFGS: 312 12:26:58 -473.609122 59.0548 BFGS: 313 12:26:58 -474.662506 56.5772 BFGS: 314 12:26:59 -475.721792 54.2727 BFGS: 315 12:27:00 -476.745214 52.3110 BFGS: 316 12:27:01 -477.893528 49.7991 BFGS: 317 12:27:02 -479.056927 47.2822 BFGS: 318 12:27:03 -480.311030 44.7915 BFGS: 319 12:27:03 -481.568878 42.8704 BFGS: 320 12:27:04 -482.851587 43.2788 BFGS: 321 12:27:05 -484.135950 43.4580 BFGS: 322 12:27:06 -485.416708 43.7685 BFGS: 323 12:27:07 -486.742158 43.7828 BFGS: 324 12:27:08 -488.121642 43.5245 BFGS: 325 12:27:09 -489.529210 43.2300 BFGS: 326 12:27:10 -490.981994 42.3611 BFGS: 327 12:27:11 -492.467225 42.1302 BFGS: 328 12:27:12 -494.398483 41.0469 BFGS: 329 12:27:13 -496.345646 39.5583 BFGS: 330 12:27:13 -498.099239 39.1066 BFGS: 331 12:27:14 -499.939975 38.4632 BFGS: 332 12:27:16 -501.691511 38.4259 BFGS: 333 12:27:17 -503.309650 38.1572 BFGS: 334 12:27:18 -504.941469 37.7404 BFGS: 335 12:27:19 -506.485576 37.3086 BFGS: 336 12:27:19 -508.001717 36.7237 BFGS: 337 12:27:20 -509.498700 36.1793 BFGS: 338 12:27:21 -511.007568 35.5036 BFGS: 339 12:27:21 -512.521860 34.8785 BFGS: 340 12:27:22 -514.058046 34.1473 BFGS: 341 12:27:23 -515.607351 33.4544 BFGS: 342 12:27:23 -517.181165 32.6687 BFGS: 343 12:27:24 -518.769868 31.8953 BFGS: 344 12:27:25 -520.379487 31.0360 BFGS: 345 12:27:26 -522.000420 30.1801 BFGS: 346 12:27:27 -523.638198 29.6053 BFGS: 347 12:27:27 -525.282588 30.4155 BFGS: 348 12:27:28 -526.936142 30.9058 BFGS: 349 12:27:30 -528.591844 31.6467 BFGS: 350 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-1232.957535 14.2727 BFGS: 1324 12:51:45 -1233.040171 14.0593 BFGS: 1325 12:51:46 -1233.122013 13.8322 BFGS: 1326 12:51:49 -1233.202589 13.5993 BFGS: 1327 12:51:51 -1233.282100 13.3457 BFGS: 1328 12:51:52 -1233.359420 13.0877 BFGS: 1329 12:51:54 -1233.435636 12.8154 BFGS: 1330 12:51:57 -1233.510049 12.5423 BFGS: 1331 12:51:57 -1233.582598 12.2433 BFGS: 1332 12:51:59 -1233.652873 11.9471 BFGS: 1333 12:51:59 -1233.720434 11.6205 BFGS: 1334 12:52:01 -1233.785245 11.3014 BFGS: 1335 12:52:02 -1233.846723 10.9411 BFGS: 1336 12:52:03 -1233.904517 10.5950 BFGS: 1337 12:52:04 -1233.958124 10.6277 BFGS: 1338 12:52:05 -1234.007170 10.8931 BFGS: 1339 12:52:07 -1234.050526 11.1806 BFGS: 1340 12:52:08 -1234.087895 11.4849 BFGS: 1341 12:52:11 -1234.118288 11.8225 BFGS: 1342 12:52:13 -1234.140581 12.1940 BFGS: 1343 12:52:14 -1234.152052 12.6458 BFGS: 1344 12:52:15 -1234.154707 12.6852 BFGS: 1345 12:52:16 -1234.162128 12.8158 BFGS: 1346 12:52:17 -1234.164268 12.7098 BFGS: 1347 12:52:19 -1234.165009 12.6598 BFGS: 1348 12:52:20 -1234.165512 12.6222 BFGS: 1349 12:52:22 -1234.166417 12.5757 BFGS: 1350 12:52:23 -1234.168131 12.5355 BFGS: 1351 12:52:26 -1234.171682 12.4912 BFGS: 1352 12:52:29 -1234.178023 12.4969 BFGS: 1353 12:52:30 -1234.188619 12.5293 BFGS: 1354 12:52:32 -1234.205645 12.6561 BFGS: 1355 12:52:33 -1234.233812 12.7746 BFGS: 1356 12:52:34 -1234.284009 12.9435 BFGS: 1357 12:52:35 -1234.380058 12.9936 BFGS: 1358 12:52:37 -1234.547234 12.9181 BFGS: 1359 12:52:38 -1234.797963 13.8300 BFGS: 1360 12:52:41 -1235.109239 14.9565 BFGS: 1361 12:52:43 -1235.446622 15.6135 BFGS: 1362 12:52:44 -1235.790870 15.6580 BFGS: 1363 12:52:45 -1236.135904 15.5169 BFGS: 1364 12:52:46 -1236.474675 15.3007 BFGS: 1365 12:52:48 -1236.799360 15.7112 BFGS: 1366 12:52:49 -1237.111701 15.9281 BFGS: 1367 12:52:50 -1237.408882 16.0141 BFGS: 1368 12:52:50 -1237.701570 15.9824 BFGS: 1369 12:52:52 -1237.977394 15.8818 BFGS: 1370 12:52:54 -1238.240627 15.7114 BFGS: 1371 12:52:55 -1238.493919 15.4955 BFGS: 1372 12:52:56 -1238.738437 15.2353 BFGS: 1373 12:52:58 -1238.974185 14.9392 BFGS: 1374 12:52:59 -1239.200879 14.6208 BFGS: 1375 12:53:00 -1239.418849 14.2779 BFGS: 1376 12:53:00 -1239.629293 13.9165 BFGS: 1377 12:53:03 -1239.830433 13.5404 BFGS: 1378 12:53:05 -1240.025802 13.1473 BFGS: 1379 12:53:06 -1240.212448 12.7317 BFGS: 1380 12:53:07 -1240.388594 12.3221 BFGS: 1381 12:53:08 -1240.559260 11.8841 BFGS: 1382 12:53:11 -1240.722378 11.4379 BFGS: 1383 12:53:12 -1240.877699 10.9759 BFGS: 1384 12:53:14 -1241.024685 10.5111 BFGS: 1385 12:53:17 -1241.164424 10.0105 BFGS: 1386 12:53:18 -1241.293506 9.5385 BFGS: 1387 12:53:19 -1241.414096 9.0423 BFGS: 1388 12:53:21 -1241.526120 8.5421 BFGS: 1389 12:53:23 -1241.628323 8.0232 BFGS: 1390 12:53:24 -1241.720908 7.5013 BFGS: 1391 12:53:25 -1241.802465 6.9790 BFGS: 1392 12:53:27 -1241.872769 6.4461 BFGS: 1393 12:53:28 -1241.932050 5.9084 BFGS: 1394 12:53:29 -1241.980315 5.3591 BFGS: 1395 12:53:30 -1242.016175 4.8108 BFGS: 1396 12:53:33 -1242.039362 4.2585 BFGS: 1397 12:53:35 -1242.048557 4.3674 BFGS: 1398 12:53:36 -1242.048839 4.4515 BFGS: 1399 12:53:37 -1242.049070 4.5088 BFGS: 1400 12:53:38 -1242.049220 4.5850 BFGS: 1401 12:53:39 -1242.049330 4.5959 BFGS: 1402 12:53:41 -1242.049392 4.5846 BFGS: 1403 12:53:43 -1242.049434 4.5824 BFGS: 1404 12:53:46 -1242.049459 4.5568 BFGS: 1405 12:53:48 -1242.049479 4.5402 BFGS: 1406 12:53:48 -1242.049498 4.5252 BFGS: 1407 12:53:51 -1242.049508 4.5184 BFGS: 1408 12:53:51 -1242.049517 4.5079 BFGS: 1409 12:53:53 -1242.049522 4.5115 BFGS: 1410 12:53:55 -1242.049526 4.5103 BFGS: 1411 12:53:56 -1242.049528 4.5151 BFGS: 1412 12:53:56 -1242.049529 4.5208 BFGS: 1413 12:53:58 -1242.049530 4.5198 BFGS: 1414 12:54:00 -1242.049530 4.5190 BFGS: 1415 12:54:01 -1242.049530 4.5180 BFGS: 1416 12:54:04 -1242.049530 4.5163 BFGS: 1417 12:54:05 -1242.049531 4.5165 BFGS: 1418 12:54:07 -1242.049531 4.5176 BFGS: 1419 12:54:10 -1242.049531 4.5186 BFGS: 1420 12:54:11 -1242.049531 4.5202 BFGS: 1421 12:54:13 -1242.049531 4.5218 BFGS: 1422 12:54:14 -1242.049532 4.5238 BFGS: 1423 12:54:17 -1242.049533 4.5253 BFGS: 1424 12:54:19 -1242.049537 4.5266 BFGS: 1425 12:54:21 -1242.049545 4.5254 BFGS: 1426 12:54:22 -1242.049562 4.5161 BFGS: 1427 12:54:24 -1242.049588 4.5164 BFGS: 1428 12:54:25 -1242.050070 4.4772 BFGS: 1429 12:54:27 -1242.050645 4.4336 BFGS: 1430 12:54:28 -1242.052290 4.3240 BFGS: 1431 12:54:29 -1242.056467 4.1489 BFGS: 1432 12:54:32 -1242.066898 3.9658 BFGS: 1433 12:54:34 -1242.093055 3.9996 BFGS: 1434 12:54:35 -1242.156649 4.2575 BFGS: 1435 12:54:36 -1242.302636 5.0848 BFGS: 1436 12:54:38 -1242.558239 6.4269 BFGS: 1437 12:54:39 -1242.885855 6.8541 BFGS: 1438 12:54:40 -1243.271919 6.2439 BFGS: 1439 12:54:42 -1243.530703 4.2339 BFGS: 1440 12:54:43 -1243.586670 1.8489 BFGS: 1441 12:54:44 -1243.600358 0.9124 BFGS: 1442 12:54:47 -1243.602562 0.8958 BFGS: 1443 12:54:49 -1243.603349 0.9246 BFGS: 1444 12:54:51 -1243.603454 0.9229 BFGS: 1445 12:54:52 -1243.603490 0.9221 BFGS: 1446 12:54:53 -1243.603504 0.9209 BFGS: 1447 12:54:55 -1243.603516 0.9200 BFGS: 1448 12:54:57 -1243.603521 0.9197 BFGS: 1449 12:54:59 -1243.603524 0.9204 BFGS: 1450 12:55:01 -1243.603525 0.9210 BFGS: 1451 12:55:03 -1243.603526 0.9220 BFGS: 1452 12:55:05 -1243.603526 0.9226 BFGS: 1453 12:55:06 -1243.603526 0.9234 BFGS: 1454 12:55:08 -1243.603526 0.9237 BFGS: 1455 12:55:09 -1243.603526 0.9240 BFGS: 1456 12:55:11 -1243.603526 0.9240 BFGS: 1457 12:55:12 -1243.603526 0.9240 BFGS: 1458 12:55:14 -1243.603526 0.9239 BFGS: 1459 12:55:16 -1243.603526 0.9236 BFGS: 1460 12:55:18 -1243.603526 0.9234 BFGS: 1461 12:55:19 -1243.603526 0.9228 BFGS: 1462 12:55:22 -1243.603527 0.9221 BFGS: 1463 12:55:24 -1243.603527 0.9207 BFGS: 1464 12:55:27 -1243.603529 0.9187 BFGS: 1465 12:55:29 -1243.603532 0.9154 BFGS: 1466 12:55:31 -1243.603542 0.9104 BFGS: 1467 12:55:34 -1243.603566 0.9028 BFGS: 1468 12:55:36 -1243.603628 0.9104 BFGS: 1469 12:55:38 -1243.603787 0.9249 BFGS: 1470 12:55:40 -1243.604197 0.9382 BFGS: 1471 12:55:41 -1243.605228 0.9399 BFGS: 1472 12:55:43 -1243.607717 0.9012 BFGS: 1473 12:55:45 -1243.613108 0.9078 BFGS: 1474 12:55:48 -1243.622193 0.9632 BFGS: 1475 12:55:50 -1243.631495 0.7424 BFGS: 1476 12:55:52 -1243.635961 0.2927 BFGS: 1477 12:55:53 -1243.636674 0.1373 BFGS: 1478 12:55:54 -1243.636714 0.1407 BFGS: 1479 12:55:56 -1243.636717 0.1378 BFGS: 1480 12:55:57 -1243.636717 0.1380 BFGS: 1481 12:55:59 -1243.636718 0.1372 BFGS: 1482 12:56:01 -1243.636718 0.1372 BFGS: 1483 12:56:02 -1243.636718 0.1368 BFGS: 1484 12:56:04 -1243.636719 0.1368 BFGS: 1485 12:56:05 -1243.636719 0.1365 BFGS: 1486 12:56:07 -1243.636721 0.1362 BFGS: 1487 12:56:08 -1243.636724 0.1354 BFGS: 1488 12:56:10 -1243.636734 0.1340 BFGS: 1489 12:56:11 -1243.636760 0.1651 BFGS: 1490 12:56:12 -1243.636826 0.2438 BFGS: 1491 12:56:14 -1243.636937 0.2828 BFGS: 1492 12:56:15 -1243.637404 0.3485 BFGS: 1493 12:56:18 -1243.637834 0.2970 BFGS: 1494 12:56:20 -1243.638138 0.1337 BFGS: 1495 12:56:22 -1243.638199 0.0287 BFGS: 1496 12:56:24 -1243.638204 0.0038 BFGS: 1497 12:56:25 -1243.638205 0.0015 BFGS: 1498 12:56:25 -1243.638205 0.0006 BFGS: 1499 12:56:27 -1243.638205 0.0001 BFGS: 1500 12:56:28 -1243.638205 0.0000 BFGS: 1501 12:56:29 -1243.638205 0.0000 BFGS: 1502 12:56:31 -1243.638205 0.0000 BFGS: 1503 12:56:32 -1243.638205 0.0000 BFGS: 1504 12:56:34 -1243.638205 0.0000 BFGS: 1505 12:56:36 -1243.638205 0.0000 BFGS: 1506 12:56:38 -1243.638205 0.0000 BFGS: 1507 12:56:39 -1243.638205 0.0000 BFGS: 1508 12:56:40 -1243.638205 0.0000 BFGS: 1509 12:56:41 -1243.638205 0.0000 Minimization converged after 1509 steps. Maximum force component: 1.1154476794268331e-08 eV/Angstrom Maximum stress component: 3.140357797438685e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[0.71050507 0.24888396 0.91987553] [0.28949493 0.74888396 0.08012447] [0.7126686 0.9461504 0.68398826] [0.2873314 0.4461504 0.31601174] [0.97307003 0.20852798 0.27968029] [0.02692997 0.70852798 0.72031971] [0.85927191 0.46767055 0.43873186] [0.14072809 0.96767055 0.56126814] [0.06878383 0.28201581 0.5699587 ] [0.93121617 0.78201581 0.4300413 ] [0.01097322 0.46028777 0.62364194] [0.98902678 0.96028777 0.37635806] [0.82536976 0.2467101 0.28385412] [0.17463024 0.7467101 0.71614588] [0.08771385 0.65584932 0.58340559] [0.91228615 0.15584932 0.41659441] [0.23467488 0.05478915 0.69634149] [0.76532512 0.55478915 0.30365851] [0.26280919 0.43540324 0.71659704] [0.73719081 0.93540324 0.28340296] [0.57317761 0.22214592 0.14466644] [0.42682239 0.72214592 0.85533356] [0.84347175 0.44482576 0.61718515] [0.15652825 0.94482576 0.38281485] [0.65829906 0.24898734 0.28350304] [0.34170094 0.74898734 0.71649696] [0.3904703 0.95364831 0.66260445] [0.6095297 0.45364831 0.33739555] [0.22786417 0.45872528 0.51654845] [0.77213583 0.95872528 0.48345155] [0.26388182 0.21831483 0.86293629] [0.73611818 0.71831483 0.13706371]] cellpar = Cell([[3.258101713205369, 1.7017201006923807e-16, -2.233866267462574], [1.0101438251919363e-16, 1.5969065081888645, -4.9778907725731634e-17], [-2.0597311638474016, -4.892043660611509e-17, 5.873141964921142]]) forces = [[ 5.89962841e-10 -2.06390731e-09 -2.47267658e-09] [-5.89962841e-10 -2.06390731e-09 2.47267658e-09] [ 9.79008702e-10 2.68233137e-10 -2.57789723e-10] [-9.79008702e-10 2.68233137e-10 2.57789723e-10] [-1.81269330e-09 -5.84802481e-10 -1.20067106e-09] [ 1.81269330e-09 -5.84802481e-10 1.20067106e-09] [-1.63437473e-09 2.85261374e-09 -7.83807933e-10] [ 1.63437473e-09 2.85261374e-09 7.83807933e-10] [ 1.11544768e-08 -8.75568889e-09 6.29487280e-10] [-1.11544768e-08 -8.75568889e-09 -6.29487280e-10] [-2.37129570e-09 7.19086157e-09 2.38107877e-09] [ 2.37129570e-09 7.19086157e-09 -2.38107877e-09] [ 2.04505895e-09 -6.31124851e-09 -9.02626628e-10] [-2.04505895e-09 -6.31124851e-09 9.02626628e-10] [-2.27282318e-10 -3.14179497e-09 3.71720582e-10] [ 2.27282318e-10 -3.14179497e-09 -3.71720582e-10] [-2.74743344e-10 4.75641543e-09 -1.28184210e-09] [ 2.74743344e-10 4.75641543e-09 1.28184210e-09] [ 1.11978567e-09 8.60371896e-10 -3.34794399e-09] [-1.11978567e-09 8.60371896e-10 3.34794399e-09] [ 2.13452275e-09 1.61228613e-11 -2.11836313e-09] [-2.13452275e-09 1.61228613e-11 2.11836313e-09] [ 1.76414351e-09 -1.98278623e-09 1.66747596e-09] [-1.76414351e-09 -1.98278623e-09 -1.66747596e-09] [-3.46458360e-09 2.34819990e-09 2.50747927e-09] [ 3.46458360e-09 2.34819990e-09 -2.50747927e-09] [ 8.50820490e-10 -2.26679934e-09 3.22930763e-09] [-8.50820490e-10 -2.26679934e-09 -3.22930763e-09] [ 1.01895218e-09 5.10473183e-09 3.79653653e-09] [-1.01895218e-09 5.10473183e-09 -3.79653653e-09] [-4.46127572e-09 1.70945992e-09 -5.78310728e-09] [ 4.46127572e-09 1.70945992e-09 5.78310728e-09]] stress = [ 3.14035780e-10 -9.23582646e-11 -8.16734519e-11 -5.85768956e-27 4.53963057e-12 -2.09614476e-26] energy per atom = -38.86369389471642 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0