element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_mP16_4_a_6a_a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7', '1.290234', '0.99008511', '93.0347', '0.16365835', '0.1261316', '0.84608936', '0.50625595', '0.36813089', '0.77780739', '0.27002657', '0.35622501', '0.50090849', '0.19119871', '0.48434559', '0.79952352', '0.90870162', '0.1241962', '0.77922898', '0.20310064', '0.13122061', '0.10825549', '0.28331818', '0.96819913', '0.74395131', '0.29334006', '0.34825097', '0.72139154'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0.15391064 0.1261316 0.16365835] [0.22219261 0.36813089 0.50625595] [0.49909151 0.35622501 0.27002657] [0.20047648 0.48434559 0.19119871] [0.22077102 0.1241962 0.90870162] [0.89174451 0.13122061 0.20310064] [0.25604869 0.96819913 0.28331818] [0.27860846 0.34825097 0.29334006]] spacegroup = 4 cell = [[4.6534, 0, 0], [0, 6.0641, 0], [0.24882150556318, 0, 4.693408980514]] ========================================= Step Time Energy fmax BFGS: 0 16:18:21 -73.392047 7.332623 BFGS: 1 16:18:21 -74.675166 18.721906 BFGS: 2 16:18:21 -74.140039 12.352549 BFGS: 3 16:18:21 -72.111869 40.357286 BFGS: 4 16:18:21 -74.427271 12.687573 BFGS: 5 16:18:21 -72.193616 56.156286 BFGS: 6 16:18:21 -73.659082 20.071957 BFGS: 7 16:18:21 -74.042115 21.790196 BFGS: 8 16:18:22 -74.866340 10.468177 BFGS: 9 16:18:22 -74.381262 24.136209 BFGS: 10 16:18:22 -73.297681 29.319401 BFGS: 11 16:18:22 -73.699831 25.196235 BFGS: 12 16:18:22 -75.197625 8.767073 BFGS: 13 16:18:22 -75.578471 2.539952 BFGS: 14 16:18:22 -75.628147 0.956829 BFGS: 15 16:18:22 -75.663132 0.855577 BFGS: 16 16:18:22 -75.734420 2.441850 BFGS: 17 16:18:22 -75.844947 3.836950 BFGS: 18 16:18:22 -75.960098 5.341739 BFGS: 19 16:18:22 -76.067133 6.874117 BFGS: 20 16:18:23 -76.224141 7.286973 BFGS: 21 16:18:23 -76.385983 7.612424 BFGS: 22 16:18:23 -76.558928 7.696183 BFGS: 23 16:18:23 -76.744900 7.718247 BFGS: 24 16:18:23 -76.943232 8.271377 BFGS: 25 16:18:23 -77.160715 8.717185 BFGS: 26 16:18:23 -77.394771 9.056886 BFGS: 27 16:18:23 -77.646464 9.316902 BFGS: 28 16:18:23 -77.915173 9.511745 BFGS: 29 16:18:23 -78.201529 9.659493 BFGS: 30 16:18:23 -78.501138 9.782400 BFGS: 31 16:18:23 -78.817052 9.883774 BFGS: 32 16:18:23 -79.140368 10.004239 BFGS: 33 16:18:24 -79.478656 10.121991 BFGS: 34 16:18:24 -79.820498 10.259132 BFGS: 35 16:18:24 -80.169329 10.425118 BFGS: 36 16:18:24 -80.500040 10.727570 BFGS: 37 16:18:24 -81.069718 9.311444 BFGS: 38 16:18:24 -81.604181 9.279781 BFGS: 39 16:18:24 -82.192009 9.478280 BFGS: 40 16:18:24 -82.888937 9.720259 BFGS: 41 16:18:24 -83.705063 10.002235 BFGS: 42 16:18:25 -84.677866 10.392696 BFGS: 43 16:18:25 -85.904830 10.939973 BFGS: 44 16:18:25 -87.394479 11.721619 BFGS: 45 16:18:25 -88.600272 12.748428 BFGS: 46 16:18:25 -91.060479 14.261633 BFGS: 47 16:18:25 -94.191744 16.347711 BFGS: 48 16:18:25 -97.935656 18.609494 BFGS: 49 16:18:25 -102.295289 19.781171 BFGS: 50 16:18:25 -106.943589 16.340749 BFGS: 51 16:18:25 -109.851358 10.997035 BFGS: 52 16:18:25 -111.429271 12.360515 BFGS: 53 16:18:26 -112.810493 14.221468 BFGS: 54 16:18:26 -114.117190 12.914176 BFGS: 55 16:18:26 -115.325912 13.202385 BFGS: 56 16:18:26 -116.500453 12.913374 BFGS: 57 16:18:26 -117.645138 13.019719 BFGS: 58 16:18:26 -118.769958 13.956329 BFGS: 59 16:18:27 -119.884685 15.025521 BFGS: 60 16:18:27 -121.007846 16.262859 BFGS: 61 16:18:27 -122.133905 17.634477 BFGS: 62 16:18:27 -123.268095 19.173235 BFGS: 63 16:18:27 -124.411584 20.938520 BFGS: 64 16:18:28 -125.543880 22.915616 BFGS: 65 16:18:28 -126.621900 24.982816 BFGS: 66 16:18:28 -127.604972 27.145334 BFGS: 67 16:18:28 -128.530146 29.765707 BFGS: 68 16:18:28 -129.474629 32.426286 BFGS: 69 16:18:28 -130.481031 34.004340 BFGS: 70 16:18:29 -131.601666 33.758637 BFGS: 71 16:18:29 -132.835541 33.648611 BFGS: 72 16:18:29 -134.127655 33.801133 BFGS: 73 16:18:29 -135.519039 34.604642 BFGS: 74 16:18:29 -136.950906 36.073997 BFGS: 75 16:18:29 -138.304071 39.673193 BFGS: 76 16:18:29 -139.496276 42.422858 BFGS: 77 16:18:29 -140.739827 42.215197 BFGS: 78 16:18:30 -142.060215 40.507205 BFGS: 79 16:18:30 -143.352717 39.433688 BFGS: 80 16:18:30 -144.646374 38.807864 BFGS: 81 16:18:30 -145.945726 38.761095 BFGS: 82 16:18:30 -147.221343 38.235861 BFGS: 83 16:18:30 -148.498061 37.242516 BFGS: 84 16:18:30 -149.779264 35.632226 BFGS: 85 16:18:30 -151.054632 33.840683 BFGS: 86 16:18:30 -152.312646 31.951184 BFGS: 87 16:18:31 -153.530788 30.256799 BFGS: 88 16:18:31 -154.720762 28.500903 BFGS: 89 16:18:31 -155.863443 27.010960 BFGS: 90 16:18:31 -156.987891 25.455603 BFGS: 91 16:18:32 -158.075271 24.077010 BFGS: 92 16:18:32 -159.138943 22.754288 BFGS: 93 16:18:32 -160.172545 21.567061 BFGS: 94 16:18:32 -161.187197 20.471550 BFGS: 95 16:18:33 -162.187172 19.493092 BFGS: 96 16:18:33 -163.177439 18.609498 BFGS: 97 16:18:33 -164.171536 17.831907 BFGS: 98 16:18:34 -165.183860 17.181149 BFGS: 99 16:18:34 -166.222269 17.403833 BFGS: 100 16:18:34 -167.270624 17.713949 BFGS: 101 16:18:34 -168.353882 18.042599 BFGS: 102 16:18:34 -169.429326 18.390837 BFGS: 103 16:18:35 -170.572049 18.512101 BFGS: 104 16:18:35 -171.710942 18.262663 BFGS: 105 16:18:35 -172.846667 17.471802 BFGS: 106 16:18:36 -173.907063 16.117638 BFGS: 107 16:18:36 -174.926074 15.735316 BFGS: 108 16:18:36 -175.845097 15.334974 BFGS: 109 16:18:36 -176.696652 15.889890 BFGS: 110 16:18:37 -177.489554 15.583435 BFGS: 111 16:18:37 -178.203649 15.222901 BFGS: 112 16:18:37 -178.853192 14.647059 BFGS: 113 16:18:37 -179.336108 14.063701 BFGS: 114 16:18:38 -179.698201 13.899285 BFGS: 115 16:18:38 -179.878948 13.745568 BFGS: 116 16:18:38 -180.106753 13.760146 BFGS: 117 16:18:39 -180.367162 14.306722 BFGS: 118 16:18:39 -180.661594 14.299828 BFGS: 119 16:18:40 -180.962254 14.447661 BFGS: 120 16:18:40 -181.248267 14.505148 BFGS: 121 16:18:41 -181.522648 14.589502 BFGS: 122 16:18:41 -181.781714 14.659341 BFGS: 123 16:18:41 -182.030406 14.692909 BFGS: 124 16:18:42 -182.270029 14.705975 BFGS: 125 16:18:42 -182.502579 14.679833 BFGS: 126 16:18:42 -182.730125 14.619833 BFGS: 127 16:18:43 -182.953409 14.528460 BFGS: 128 16:18:43 -183.173029 14.423115 BFGS: 129 16:18:43 -183.390726 14.301585 BFGS: 130 16:18:43 -183.606701 14.174630 BFGS: 131 16:18:44 -183.821360 14.046263 BFGS: 132 16:18:44 -184.035081 13.914770 BFGS: 133 16:18:44 -184.247131 13.808407 BFGS: 134 16:18:45 -184.458901 13.695059 BFGS: 135 16:18:45 -184.670636 13.588043 BFGS: 136 16:18:45 -184.881238 13.483005 BFGS: 137 16:18:45 -185.091921 13.380824 BFGS: 138 16:18:46 -185.304339 13.262299 BFGS: 139 16:18:46 -185.515053 13.153192 BFGS: 140 16:18:46 -185.728875 13.026583 BFGS: 141 16:18:47 -185.941081 12.917189 BFGS: 142 16:18:47 -186.156366 12.795850 BFGS: 143 16:18:47 -186.372061 12.673050 BFGS: 144 16:18:48 -186.589362 12.546639 BFGS: 145 16:18:48 -186.807995 12.411440 BFGS: 146 16:18:48 -187.026699 12.275451 BFGS: 147 16:18:49 -187.244679 12.133799 BFGS: 148 16:18:49 -187.459534 11.983590 BFGS: 149 16:18:50 -187.670099 11.827421 BFGS: 150 16:18:50 -187.874564 11.672319 BFGS: 151 16:18:50 -188.071216 11.501168 BFGS: 152 16:18:51 -188.248057 11.381743 BFGS: 153 16:18:52 -188.445362 11.177752 BFGS: 154 16:18:52 -188.652481 11.179907 BFGS: 155 16:18:52 -188.872245 11.356602 BFGS: 156 16:18:53 -189.102286 11.520005 BFGS: 157 16:18:53 -189.344132 11.671157 BFGS: 158 16:18:54 -189.596067 11.812116 BFGS: 159 16:18:54 -189.854117 12.012273 BFGS: 160 16:18:54 -190.120434 12.752809 BFGS: 161 16:18:55 -190.395303 13.543628 BFGS: 162 16:18:55 -190.675408 14.316185 BFGS: 163 16:18:56 -190.960880 15.113129 BFGS: 164 16:18:56 -191.252206 15.875360 BFGS: 165 16:18:57 -191.547060 16.653429 BFGS: 166 16:18:57 -191.844454 17.339490 BFGS: 167 16:18:58 -192.142542 18.111508 BFGS: 168 16:18:58 -192.449001 18.959542 BFGS: 169 16:18:58 -192.767660 20.021829 BFGS: 170 16:18:59 -193.102066 21.174506 BFGS: 171 16:18:59 -193.455277 22.752248 BFGS: 172 16:19:00 -193.923090 22.305804 BFGS: 173 16:19:00 -194.377341 22.298580 BFGS: 174 16:19:01 -194.859392 22.532688 BFGS: 175 16:19:01 -195.394340 22.822154 BFGS: 176 16:19:01 -195.992880 23.182653 BFGS: 177 16:19:02 -196.670785 23.484302 BFGS: 178 16:19:02 -197.441991 23.821986 BFGS: 179 16:19:02 -198.328802 24.076723 BFGS: 180 16:19:03 -199.354519 24.335593 BFGS: 181 16:19:03 -200.550692 24.536163 BFGS: 182 16:19:04 -201.951244 24.710646 BFGS: 183 16:19:04 -203.597193 24.864140 BFGS: 184 16:19:04 -205.534944 24.937436 BFGS: 185 16:19:05 -207.817655 24.963491 BFGS: 186 16:19:05 -210.483447 24.949654 BFGS: 187 16:19:06 -213.500345 25.014009 BFGS: 188 16:19:06 -216.588684 25.421477 BFGS: 189 16:19:07 -218.704687 27.037312 BFGS: 190 16:19:07 -222.128116 25.879698 BFGS: 191 16:19:08 -225.132125 28.650861 BFGS: 192 16:19:08 -226.849646 28.857578 BFGS: 193 16:19:09 -228.450503 30.733026 BFGS: 194 16:19:09 -230.171447 31.600822 BFGS: 195 16:19:10 -231.876446 33.181662 BFGS: 196 16:19:10 -233.600532 34.051967 BFGS: 197 16:19:11 -235.281959 35.254570 BFGS: 198 16:19:11 -236.946254 35.734530 BFGS: 199 16:19:12 -238.547910 36.317366 BFGS: 200 16:19:12 -240.125315 35.712195 BFGS: 201 16:19:13 -241.699728 34.940218 BFGS: 202 16:19:13 -243.323451 32.979348 BFGS: 203 16:19:14 -244.988412 30.931395 BFGS: 204 16:19:14 -246.642425 29.753191 BFGS: 205 16:19:15 -248.020194 34.754831 BFGS: 206 16:19:15 -249.780595 35.769147 BFGS: 207 16:19:16 -251.477662 37.497752 BFGS: 208 16:19:17 -253.176725 38.653235 BFGS: 209 16:19:17 -254.855602 39.519822 BFGS: 210 16:19:17 -256.540343 40.310687 BFGS: 211 16:19:18 -258.227527 40.965005 BFGS: 212 16:19:18 -259.931518 41.566828 BFGS: 213 16:19:18 -261.647189 42.038615 BFGS: 214 16:19:19 -263.393637 42.414174 BFGS: 215 16:19:19 -265.126197 44.733383 BFGS: 216 16:19:20 -266.894190 46.480622 BFGS: 217 16:19:20 -268.606825 48.160396 BFGS: 218 16:19:21 -270.371334 49.144374 BFGS: 219 16:19:21 -272.032654 50.281490 BFGS: 220 16:19:22 -273.769735 50.663969 BFGS: 221 16:19:22 -275.399750 51.259285 BFGS: 222 16:19:22 -277.108432 51.235314 BFGS: 223 16:19:22 -278.735282 51.418188 BFGS: 224 16:19:23 -280.412449 51.245220 BFGS: 225 16:19:24 -282.058855 51.100841 BFGS: 226 16:19:24 -283.722112 50.987398 BFGS: 227 16:19:25 -285.409253 50.413730 BFGS: 228 16:19:25 -287.041717 50.509929 BFGS: 229 16:19:26 -288.755195 49.713224 BFGS: 230 16:19:26 -290.427267 49.560177 BFGS: 231 16:19:26 -292.162314 48.797312 BFGS: 232 16:19:27 -293.884080 47.950250 BFGS: 233 16:19:27 -295.600864 46.525579 BFGS: 234 16:19:28 -297.242532 44.344816 BFGS: 235 16:19:28 -298.909259 42.298928 BFGS: 236 16:19:29 -300.759417 41.652817 BFGS: 237 16:19:29 -302.613164 40.938616 BFGS: 238 16:19:30 -304.986544 45.595584 BFGS: 239 16:19:30 -306.786778 46.812065 BFGS: 240 16:19:31 -308.563702 47.498417 BFGS: 241 16:19:32 -310.922676 50.369638 BFGS: 242 16:19:32 -313.167616 52.637831 BFGS: 243 16:19:32 -315.463700 54.880657 BFGS: 244 16:19:33 -317.506518 56.700940 BFGS: 245 16:19:33 -319.220978 58.115237 BFGS: 246 16:19:33 -321.157470 59.774963 BFGS: 247 16:19:34 -323.019407 60.927689 BFGS: 248 16:19:34 -324.871173 62.078583 BFGS: 249 16:19:35 -326.708208 63.145801 BFGS: 250 16:19:35 -328.517035 65.595377 BFGS: 251 16:19:36 -330.325015 69.811463 BFGS: 252 16:19:36 -332.093216 74.249594 BFGS: 253 16:19:37 -334.028614 78.678618 BFGS: 254 16:19:38 -336.018356 84.585164 BFGS: 255 16:19:38 -338.876543 89.512742 BFGS: 256 16:19:39 -340.958892 96.351952 BFGS: 257 16:19:40 -343.322315 94.997236 BFGS: 258 16:19:41 -345.298176 94.516979 BFGS: 259 16:19:41 -347.263936 92.403377 BFGS: 260 16:19:42 -349.178057 90.055144 BFGS: 261 16:19:42 -351.080184 86.916607 BFGS: 262 16:19:43 -353.409053 78.428513 BFGS: 263 16:19:44 -357.441784 71.417063 BFGS: 264 16:19:45 -361.323397 64.719851 BFGS: 265 16:19:45 -365.031049 57.544721 BFGS: 266 16:19:46 -368.784436 50.177858 BFGS: 267 16:19:47 -372.518886 42.765639 BFGS: 268 16:19:47 -376.297450 38.053280 BFGS: 269 16:19:48 -379.629181 45.260424 BFGS: 270 16:19:49 -382.215975 46.288856 BFGS: 271 16:19:49 -384.628751 50.176940 BFGS: 272 16:19:50 -386.581964 52.180210 BFGS: 273 16:19:51 -388.534928 52.325130 BFGS: 274 16:19:51 -390.314900 54.361384 BFGS: 275 16:19:52 -392.098149 54.577928 BFGS: 276 16:19:53 -393.799021 55.448195 BFGS: 277 16:19:53 -395.507152 55.394085 BFGS: 278 16:19:54 -397.148311 55.946759 BFGS: 279 16:19:54 -398.811254 55.573991 BFGS: 280 16:19:55 -400.403835 56.038328 BFGS: 281 16:19:55 -402.026246 55.507964 BFGS: 282 16:19:56 -403.579154 55.869135 BFGS: 283 16:19:57 -405.159504 55.239979 BFGS: 284 16:19:57 -406.684445 55.402532 BFGS: 285 16:19:58 -408.231293 54.772548 BFGS: 286 16:19:59 -409.731627 54.741652 BFGS: 287 16:19:59 -411.247362 54.095521 BFGS: 288 16:20:00 -412.730509 53.911390 BFGS: 289 16:20:01 -414.219537 53.258731 BFGS: 290 16:20:01 -415.679768 52.975143 BFGS: 291 16:20:02 -417.147811 52.238933 BFGS: 292 16:20:03 -418.591983 51.854657 BFGS: 293 16:20:04 -420.041579 51.022362 BFGS: 294 16:20:04 -421.468945 50.592187 BFGS: 295 16:20:05 -422.905852 49.582253 BFGS: 296 16:20:05 -424.329412 49.042156 BFGS: 297 16:20:06 -425.761691 47.731012 BFGS: 298 16:20:07 -427.183603 47.036566 BFGS: 299 16:20:08 -428.610353 45.178032 BFGS: 300 16:20:09 -430.029046 44.304506 BFGS: 301 16:20:09 -431.440952 45.330865 BFGS: 302 16:20:10 -432.841808 44.170962 BFGS: 303 16:20:11 -434.188892 43.987631 BFGS: 304 16:20:12 -435.551005 41.278069 BFGS: 305 16:20:12 -436.765049 39.902757 BFGS: 306 16:20:13 -438.080003 35.536657 BFGS: 307 16:20:14 -439.116593 33.581651 BFGS: 308 16:20:15 -440.392611 29.290141 BFGS: 309 16:20:16 -441.346444 29.009620 BFGS: 310 16:20:16 -442.513388 29.067778 BFGS: 311 16:20:17 -443.573792 27.800513 BFGS: 312 16:20:18 -444.768267 26.095682 BFGS: 313 16:20:19 -445.975157 25.507148 BFGS: 314 16:20:20 -447.270351 26.754665 BFGS: 315 16:20:21 -448.606599 28.720188 BFGS: 316 16:20:21 -450.000026 31.380170 BFGS: 317 16:20:22 -451.429080 34.232006 BFGS: 318 16:20:23 -452.904317 37.692843 BFGS: 319 16:20:24 -454.419308 41.296871 BFGS: 320 16:20:25 -455.973898 45.448684 BFGS: 321 16:20:26 -457.598345 49.599465 BFGS: 322 16:20:27 -459.234331 54.114021 BFGS: 323 16:20:28 -460.862369 58.195772 BFGS: 324 16:20:29 -462.501900 62.442539 BFGS: 325 16:20:30 -464.137868 65.986713 BFGS: 326 16:20:31 -465.787432 69.465676 BFGS: 327 16:20:32 -467.439850 71.939092 BFGS: 328 16:20:33 -469.214176 74.295829 BFGS: 329 16:20:34 -470.991355 76.261982 BFGS: 330 16:20:34 -472.798108 77.432598 BFGS: 331 16:20:34 -474.663847 78.293381 BFGS: 332 16:20:35 -476.558467 79.011119 BFGS: 333 16:20:36 -478.496085 79.012437 BFGS: 334 16:20:36 -480.487402 78.781285 BFGS: 335 16:20:37 -482.590750 76.843311 BFGS: 336 16:20:38 -484.917584 74.519150 BFGS: 337 16:20:39 -487.553849 72.660598 BFGS: 338 16:20:40 -490.536223 72.293234 BFGS: 339 16:20:40 -493.868219 68.312268 BFGS: 340 16:20:41 -497.535393 65.601416 BFGS: 341 16:20:41 -501.247923 61.688330 BFGS: 342 16:20:42 -504.597775 55.976251 BFGS: 343 16:20:42 -507.594386 50.917880 BFGS: 344 16:20:43 -510.380271 47.452471 BFGS: 345 16:20:44 -513.030876 45.896084 BFGS: 346 16:20:45 -516.189757 42.755526 BFGS: 347 16:20:46 -519.656131 40.591777 BFGS: 348 16:20:47 -523.429981 35.686895 BFGS: 349 16:20:48 -526.356359 33.487175 BFGS: 350 16:20:49 -527.861930 33.219654 BFGS: 351 16:20:50 -528.883132 37.524816 BFGS: 352 16:20:51 -529.990423 35.581910 BFGS: 353 16:20:53 -530.992667 34.432820 BFGS: 354 16:20:54 -531.952606 33.331003 BFGS: 355 16:20:54 -533.004132 35.742398 BFGS: 356 16:20:55 -534.115611 37.147398 BFGS: 357 16:20:56 -535.482275 37.271711 BFGS: 358 16:20:57 -536.868295 35.386347 BFGS: 359 16:20:59 -538.267121 27.923556 BFGS: 360 16:21:00 -538.874945 26.539231 BFGS: 361 16:21:01 -539.767612 22.984402 BFGS: 362 16:21:01 -540.581033 24.133487 BFGS: 363 16:21:02 -541.199695 22.429519 BFGS: 364 16:21:03 -541.973121 22.952060 BFGS: 365 16:21:03 -543.425665 24.538322 BFGS: 366 16:21:04 -544.626034 25.850644 BFGS: 367 16:21:05 -546.178977 28.768566 BFGS: 368 16:21:06 -547.649153 28.952716 BFGS: 369 16:21:06 -549.241493 27.858633 BFGS: 370 16:21:07 -550.771692 24.308845 BFGS: 371 16:21:08 -552.334585 27.351138 BFGS: 372 16:21:09 -553.626399 29.161363 BFGS: 373 16:21:11 -554.418477 32.586297 BFGS: 374 16:21:11 -555.085014 34.998363 BFGS: 375 16:21:12 -555.686768 34.841721 BFGS: 376 16:21:13 -556.245391 32.959793 BFGS: 377 16:21:14 -556.983598 30.310860 BFGS: 378 16:21:15 -558.029940 26.374979 BFGS: 379 16:21:16 -559.225531 22.151417 BFGS: 380 16:21:17 -560.197635 18.875446 BFGS: 381 16:21:18 -560.921512 17.277416 BFGS: 382 16:21:19 -561.499690 18.372776 BFGS: 383 16:21:20 -562.088718 19.129306 BFGS: 384 16:21:21 -562.862521 17.983703 BFGS: 385 16:21:22 -563.572343 15.536733 BFGS: 386 16:21:22 -564.289980 12.287504 BFGS: 387 16:21:23 -564.670666 10.579508 BFGS: 388 16:21:24 -564.953532 9.533663 BFGS: 389 16:21:25 -565.203197 9.706339 BFGS: 390 16:21:26 -565.363348 10.869128 BFGS: 391 16:21:27 -565.457762 11.638342 BFGS: 392 16:21:27 -565.606637 13.376220 BFGS: 393 16:21:28 -565.717819 13.305618 BFGS: 394 16:21:29 -565.827065 11.281154 BFGS: 395 16:21:30 -565.901062 8.285295 BFGS: 396 16:21:30 -565.942657 7.042218 BFGS: 397 16:21:31 -565.969550 6.675003 BFGS: 398 16:21:31 -566.009322 6.013308 BFGS: 399 16:21:32 -566.077205 6.037172 BFGS: 400 16:21:33 -566.190293 6.199402 BFGS: 401 16:21:34 -566.325259 5.646878 BFGS: 402 16:21:34 -566.429918 5.818462 BFGS: 403 16:21:35 -566.490583 5.972654 BFGS: 404 16:21:36 -566.534392 6.009330 BFGS: 405 16:21:37 -566.579978 5.956075 BFGS: 406 16:21:38 -566.638751 6.141527 BFGS: 407 16:21:39 -566.720007 6.414301 BFGS: 408 16:21:40 -566.809037 6.880170 BFGS: 409 16:21:41 -566.880321 6.425186 BFGS: 410 16:21:41 -566.917852 5.975436 BFGS: 411 16:21:43 -566.934837 4.799226 BFGS: 412 16:21:43 -566.949842 4.288307 BFGS: 413 16:21:44 -566.971751 3.981718 BFGS: 414 16:21:44 -567.003273 3.940536 BFGS: 415 16:21:45 -567.045778 4.374126 BFGS: 416 16:21:46 -567.087398 5.177440 BFGS: 417 16:21:47 -567.117173 5.584437 BFGS: 418 16:21:47 -567.131729 5.692615 BFGS: 419 16:21:48 -567.141017 6.295189 BFGS: 420 16:21:50 -567.146677 6.828186 BFGS: 421 16:21:50 -567.151618 7.195963 BFGS: 422 16:21:51 -567.158224 7.499971 BFGS: 423 16:21:51 -567.169159 7.632406 BFGS: 424 16:21:52 -567.182264 7.388221 BFGS: 425 16:21:53 -567.191182 6.782405 BFGS: 426 16:21:53 -567.194553 6.346690 BFGS: 427 16:21:54 -567.195974 6.172666 BFGS: 428 16:21:55 -567.197264 6.094130 BFGS: 429 16:21:55 -567.199135 6.040826 BFGS: 430 16:21:56 -567.203804 5.977974 BFGS: 431 16:21:57 -567.214010 5.892841 BFGS: 432 16:21:58 -567.239496 5.688427 BFGS: 433 16:21:58 -567.288916 5.278493 BFGS: 434 16:21:59 -567.359312 4.832420 BFGS: 435 16:22:00 -567.413099 3.958331 BFGS: 436 16:22:01 -567.431730 3.759461 BFGS: 437 16:22:01 -567.434209 3.873061 BFGS: 438 16:22:02 -567.434495 3.919774 BFGS: 439 16:22:03 -567.434647 3.982385 BFGS: 440 16:22:04 -567.434682 3.992538 BFGS: 441 16:22:04 -567.434768 4.021577 BFGS: 442 16:22:05 -567.434826 4.028756 BFGS: 443 16:22:06 -567.435080 4.046034 BFGS: 444 16:22:07 -567.435620 4.065549 BFGS: 445 16:22:08 -567.437140 4.093630 BFGS: 446 16:22:09 -567.440975 4.128235 BFGS: 447 16:22:10 -567.451089 4.149775 BFGS: 448 16:22:10 -567.477080 4.379558 BFGS: 449 16:22:11 -567.542478 5.038778 BFGS: 450 16:22:12 -567.674408 5.530859 BFGS: 451 16:22:12 -567.817654 6.494734 BFGS: 452 16:22:13 -567.960162 7.204827 BFGS: 453 16:22:14 -568.094888 7.449123 BFGS: 454 16:22:14 -568.309637 7.195883 BFGS: 455 16:22:15 -568.571965 7.818344 BFGS: 456 16:22:16 -568.762000 8.276816 BFGS: 457 16:22:16 -568.818293 8.345581 BFGS: 458 16:22:17 -568.845381 8.225432 BFGS: 459 16:22:18 -568.856188 8.176477 BFGS: 460 16:22:18 -568.862754 8.065860 BFGS: 461 16:22:19 -568.863665 8.113539 BFGS: 462 16:22:20 -568.869741 9.448527 BFGS: 463 16:22:21 -568.880646 10.548495 BFGS: 464 16:22:22 -568.909465 12.243820 BFGS: 465 16:22:22 -568.977646 14.013784 BFGS: 466 16:22:23 -569.139866 16.007916 BFGS: 467 16:22:23 -569.465792 16.496950 BFGS: 468 16:22:24 -569.881687 14.547355 BFGS: 469 16:22:24 -570.405526 9.511201 BFGS: 470 16:22:24 -570.845804 5.284904 BFGS: 471 16:22:25 -570.924960 4.673204 BFGS: 472 16:22:25 -570.913771 5.132126 BFGS: 473 16:22:25 -570.952827 4.648568 BFGS: 474 16:22:26 -570.955512 4.459323 BFGS: 475 16:22:27 -570.957616 4.505732 BFGS: 476 16:22:28 -570.959781 4.588128 BFGS: 477 16:22:28 -570.959999 4.597997 BFGS: 478 16:22:29 -570.960078 4.600526 BFGS: 479 16:22:30 -570.960105 4.596174 BFGS: 480 16:22:30 -570.960122 4.590573 BFGS: 481 16:22:31 -570.960124 4.589081 BFGS: 482 16:22:32 -570.960138 4.584305 BFGS: 483 16:22:32 -570.960179 4.578423 BFGS: 484 16:22:33 -570.960312 4.565389 BFGS: 485 16:22:33 -570.960572 4.547043 BFGS: 486 16:22:34 -570.961435 4.512245 BFGS: 487 16:22:35 -570.963521 4.455879 BFGS: 488 16:22:36 -570.969148 4.356696 BFGS: 489 16:22:37 -570.983122 4.277661 BFGS: 490 16:22:37 -571.019572 4.605156 BFGS: 491 16:22:38 -571.103905 4.890969 BFGS: 492 16:22:38 -571.269931 4.690257 BFGS: 493 16:22:39 -571.480421 3.062901 BFGS: 494 16:22:39 -571.599264 0.911459 BFGS: 495 16:22:40 -571.624015 0.497704 BFGS: 496 16:22:41 -571.627732 0.266883 BFGS: 497 16:22:42 -571.628320 0.210623 BFGS: 498 16:22:43 -571.628399 0.192815 BFGS: 499 16:22:44 -571.628412 0.192686 BFGS: 500 16:22:45 -571.628416 0.186776 BFGS: 501 16:22:45 -571.628420 0.178181 BFGS: 502 16:22:46 -571.628422 0.177531 BFGS: 503 16:22:47 -571.628432 0.180167 BFGS: 504 16:22:47 -571.628451 0.184045 BFGS: 505 16:22:48 -571.628503 0.190236 BFGS: 506 16:22:49 -571.628629 0.199426 BFGS: 507 16:22:49 -571.628942 0.210615 BFGS: 508 16:22:50 -571.629671 0.218346 BFGS: 509 16:22:51 -571.631184 0.310409 BFGS: 510 16:22:51 -571.633646 0.366726 BFGS: 511 16:22:52 -571.636558 0.266703 BFGS: 512 16:22:52 -571.637873 0.101427 BFGS: 513 16:22:53 -571.638126 0.046317 BFGS: 514 16:22:54 -571.638174 0.033080 BFGS: 515 16:22:55 -571.638217 0.038149 BFGS: 516 16:22:56 -571.638292 0.031678 BFGS: 517 16:22:56 -571.639309 0.164669 BFGS: 518 16:22:57 -571.644787 0.217755 BFGS: 519 16:22:58 -571.667313 0.590953 BFGS: 520 16:22:58 -571.752139 1.050518 BFGS: 521 16:22:58 -571.888703 2.834702 BFGS: 522 16:22:59 -571.987520 5.413115 BFGS: 523 16:23:00 -572.057601 7.294040 BFGS: 524 16:23:00 -572.138244 3.399739 BFGS: 525 16:23:01 -572.156773 0.691345 BFGS: 526 16:23:02 -572.158740 0.454171 BFGS: 527 16:23:02 -572.159406 0.095439 BFGS: 528 16:23:03 -572.159455 0.052613 BFGS: 529 16:23:03 -572.159468 0.019201 BFGS: 530 16:23:04 -572.159470 0.005774 BFGS: 531 16:23:04 -572.159470 0.001888 BFGS: 532 16:23:05 -572.159470 0.001168 BFGS: 533 16:23:06 -572.159470 0.000220 BFGS: 534 16:23:06 -572.159470 0.000165 BFGS: 535 16:23:07 -572.159470 0.000027 BFGS: 536 16:23:07 -572.159470 0.000015 BFGS: 537 16:23:08 -572.159470 0.000005 BFGS: 538 16:23:08 -572.159470 0.000001 BFGS: 539 16:23:08 -572.159470 0.000001 BFGS: 540 16:23:09 -572.159470 0.000000 BFGS: 541 16:23:10 -572.159470 0.000000 BFGS: 542 16:23:10 -572.159470 0.000000 BFGS: 543 16:23:11 -572.159470 0.000000 BFGS: 544 16:23:12 -572.159470 0.000000 BFGS: 545 16:23:12 -572.159470 0.000000 Minimization converged after 545 steps. Maximum force component: 1.020633988630705e-08 eV/Angstrom Maximum stress component: 1.066318745636572e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.78073249 0.1758506 0.6295204 ] [0.21926751 0.6758506 0.3704796 ] [0.00881829 0.1758506 0.46105547] [0.99118171 0.6758506 0.53894453] [0.3719393 0.1758506 0.72153179] [0.6280607 0.6758506 0.27846821] [0.14337685 0.6758506 0.78986622] [0.85662315 0.1758506 0.21013378] [0.17419458 0.38650102 0.67314823] [0.82580542 0.88650102 0.32685177] [0.91892299 0.1758506 0.05357567] [0.08107701 0.6758506 0.94642433] [0.17419458 0.96520019 0.67314823] [0.82580542 0.46520019 0.32685177] [0.35997846 0.1758506 0.05678288] [0.64002154 0.6758506 0.94321712]] cellpar = Cell([[2.8137266380779855, 7.995205413173502e-17, -1.1245318872926282], [1.8220914313846266e-18, 1.4877883882931406, 8.613105570493208e-17], [-0.8447869907652512, 9.40323429501724e-17, 3.011659290581086]]) forces = [[ 3.11199266e-09 -2.20694886e-09 -1.06529435e-09] [-3.11199266e-09 -2.20694886e-09 1.06529435e-09] [-1.49668691e-09 -1.11518890e-09 5.82380396e-10] [ 1.49668691e-09 -1.11518890e-09 -5.82380396e-10] [ 2.43716134e-09 -2.05108163e-09 1.45959820e-09] [-2.43716134e-09 -2.05108163e-09 -1.45959820e-09] [ 1.58171550e-10 2.80203019e-10 6.09828708e-10] [-1.58171550e-10 2.80203019e-10 -6.09828708e-10] [-3.42678196e-10 1.02063399e-08 5.62276916e-10] [ 3.42678196e-10 1.02063399e-08 -5.62276916e-10] [-7.68533769e-10 1.07128131e-09 5.93356113e-10] [ 7.68533769e-10 1.07128131e-09 -5.93356113e-10] [ 6.14407551e-09 -4.87530332e-09 -1.54436789e-10] [-6.14407551e-09 -4.87530332e-09 1.54436789e-10] [ 1.43938397e-10 -1.30931415e-09 -5.07293013e-09] [-1.43938397e-10 -1.30931415e-09 5.07293013e-09]] stress = [ 4.08805167e-11 -3.00981788e-10 -1.33443273e-10 -6.82403933e-26 1.06631875e-09 5.41374938e-28] energy per atom = -35.75996686504523 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB6C_mP16_4_a_6a_a, while relaxed is AB6C_mP16_11_e_4ef_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.