element(s): ['B', 'H', 'N'] AFLOW prototype label: AB8C_oP20_28_c_2c3d_a Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4505', '0.49638483', '0.49061002', '0.90086525', '0.47016755', '0.3298291', '0.18048294', '0.37928605', '0.52217884', '0.038181256', '0.080027915', '0.12281339', '0.044577064', '0.061180554', '0.84012312', '0.75586777', '0.63047287', '0.41477044', '0.44947434'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0.25 0.47016755 0.3298291 ] [0.25 0.18048294 0.37928605] [0.25 0.52217884 0.03818126] [0.08002792 0.12281339 0.04457706] [0.06118055 0.84012312 0.75586777] [0.63047287 0.41477044 0.44947434] [0. 0. 0.90086525]] spacegroup = 28 cell = [[8.4505, 0, 0], [0, 4.1947, 0], [0, 0, 4.1459]] ========================================= Step Time Energy fmax BFGS: 0 11:04:56 -81.851363 7.4905 BFGS: 1 11:04:56 -82.737842 18.4490 BFGS: 2 11:04:56 -83.722240 10.0414 BFGS: 3 11:04:56 -82.575901 29.5856 BFGS: 4 11:04:56 -82.044298 11.7669 BFGS: 5 11:04:56 -84.498081 4.1676 BFGS: 6 11:04:56 -83.674180 17.1509 BFGS: 7 11:04:57 -84.748999 4.5649 BFGS: 8 11:04:57 -84.659159 5.5261 BFGS: 9 11:04:57 -84.678707 4.5706 BFGS: 10 11:04:57 -84.830926 2.4602 BFGS: 11 11:04:57 -84.871987 1.0654 BFGS: 12 11:04:58 -84.886775 0.4467 BFGS: 13 11:04:58 -84.932026 1.4749 BFGS: 14 11:04:58 -85.002852 2.8497 BFGS: 15 11:04:59 -85.077564 3.9002 BFGS: 16 11:04:59 -85.154917 4.8613 BFGS: 17 11:04:59 -85.233070 5.8018 BFGS: 18 11:05:00 -85.310932 6.7420 BFGS: 19 11:05:00 -85.387967 7.6834 BFGS: 20 11:05:00 -85.464136 8.6194 BFGS: 21 11:05:01 -85.540298 9.5395 BFGS: 22 11:05:01 -85.616118 10.4351 BFGS: 23 11:05:01 -85.691980 11.2961 BFGS: 24 11:05:01 -85.768205 12.1153 BFGS: 25 11:05:02 -85.844886 12.8864 BFGS: 26 11:05:02 -85.921838 13.6013 BFGS: 27 11:05:02 -85.998741 14.2354 BFGS: 28 11:05:02 -86.075840 14.7884 BFGS: 29 11:05:02 -86.153169 15.2988 BFGS: 30 11:05:03 -86.231550 15.7666 BFGS: 31 11:05:03 -86.312771 16.1921 BFGS: 32 11:05:03 -86.400253 16.5578 BFGS: 33 11:05:04 -86.497969 16.8907 BFGS: 34 11:05:04 -86.609698 17.1731 BFGS: 35 11:05:04 -86.739686 17.4276 BFGS: 36 11:05:04 -86.894607 17.6289 BFGS: 37 11:05:05 -87.082539 17.7675 BFGS: 38 11:05:05 -87.312963 17.8497 BFGS: 39 11:05:05 -87.596906 17.7840 BFGS: 40 11:05:06 -87.947780 17.6922 BFGS: 41 11:05:06 -88.382650 17.4337 BFGS: 42 11:05:06 -88.921794 17.0136 BFGS: 43 11:05:07 -89.577848 16.4531 BFGS: 44 11:05:07 -90.345587 15.7145 BFGS: 45 11:05:07 -91.173510 14.8900 BFGS: 46 11:05:08 -91.926967 14.4546 BFGS: 47 11:05:08 -92.472557 14.7158 BFGS: 48 11:05:08 -92.786007 15.9495 BFGS: 49 11:05:09 -93.001494 17.1386 BFGS: 50 11:05:09 -93.206178 17.7269 BFGS: 51 11:05:09 -93.414480 18.1625 BFGS: 52 11:05:10 -93.629843 18.5038 BFGS: 53 11:05:10 -93.851391 18.7254 BFGS: 54 11:05:10 -94.062287 18.1858 BFGS: 55 11:05:11 -94.559478 23.5840 BFGS: 56 11:05:11 -94.968431 23.7444 BFGS: 57 11:05:11 -95.417284 23.7167 BFGS: 58 11:05:12 -95.987468 22.7540 BFGS: 59 11:05:12 -96.602017 21.4403 BFGS: 60 11:05:13 -97.231310 19.8482 BFGS: 61 11:05:13 -97.868411 18.2423 BFGS: 62 11:05:14 -98.517164 16.6294 BFGS: 63 11:05:14 -99.174174 15.0815 BFGS: 64 11:05:14 -99.836904 13.5979 BFGS: 65 11:05:15 -100.499687 12.2268 BFGS: 66 11:05:15 -101.158130 10.9961 BFGS: 67 11:05:16 -101.798164 10.4762 BFGS: 68 11:05:16 -102.404844 10.4970 BFGS: 69 11:05:16 -103.058695 9.6384 BFGS: 70 11:05:16 -103.680952 9.2023 BFGS: 71 11:05:17 -104.282954 8.8414 BFGS: 72 11:05:17 -104.870286 8.7898 BFGS: 73 11:05:18 -105.443778 8.8086 BFGS: 74 11:05:18 -106.015188 9.1047 BFGS: 75 11:05:19 -106.589209 9.5635 BFGS: 76 11:05:19 -107.168125 10.3171 BFGS: 77 11:05:20 -107.777780 11.4302 BFGS: 78 11:05:20 -108.466132 13.1482 BFGS: 79 11:05:21 -109.309648 15.5520 BFGS: 80 11:05:21 -110.426777 19.1191 BFGS: 81 11:05:21 -111.967662 22.7339 BFGS: 82 11:05:22 -113.484319 20.1443 BFGS: 83 11:05:22 -114.181636 19.1602 BFGS: 84 11:05:23 -114.721466 11.9953 BFGS: 85 11:05:23 -114.957216 11.6329 BFGS: 86 11:05:24 -115.031923 8.6613 BFGS: 87 11:05:24 -115.303239 8.2023 BFGS: 88 11:05:24 -115.511149 7.9640 BFGS: 89 11:05:25 -115.706069 7.9865 BFGS: 90 11:05:25 -115.897799 8.0096 BFGS: 91 11:05:26 -116.088905 8.0333 BFGS: 92 11:05:26 -116.281821 8.0563 BFGS: 93 11:05:27 -116.488784 8.0849 BFGS: 94 11:05:27 -116.706514 8.1166 BFGS: 95 11:05:28 -116.947090 8.1565 BFGS: 96 11:05:28 -117.215865 8.2118 BFGS: 97 11:05:29 -117.523717 8.2786 BFGS: 98 11:05:29 -117.878256 8.3682 BFGS: 99 11:05:30 -118.279633 8.4796 BFGS: 100 11:05:31 -118.727748 8.6154 BFGS: 101 11:05:31 -119.230213 8.7767 BFGS: 102 11:05:32 -119.803244 8.9679 BFGS: 103 11:05:32 -120.461938 9.1947 BFGS: 104 11:05:32 -121.220043 9.4610 BFGS: 105 11:05:33 -122.096790 9.7701 BFGS: 106 11:05:33 -123.119428 10.1288 BFGS: 107 11:05:34 -124.318085 10.5488 BFGS: 108 11:05:34 -125.731287 11.0521 BFGS: 109 11:05:35 -127.408880 11.6762 BFGS: 110 11:05:35 -129.432719 12.4913 BFGS: 111 11:05:36 -131.959171 13.6639 BFGS: 112 11:05:36 -135.333147 15.8060 BFGS: 113 11:05:37 -138.190158 18.9883 BFGS: 114 11:05:37 -138.877444 19.3560 BFGS: 115 11:05:38 -139.745430 20.1942 BFGS: 116 11:05:39 -140.667148 21.3723 BFGS: 117 11:05:39 -141.276585 21.6672 BFGS: 118 11:05:39 -142.284495 23.4048 BFGS: 119 11:05:40 -143.330589 24.9827 BFGS: 120 11:05:40 -144.490229 26.1058 BFGS: 121 11:05:41 -145.225520 26.0309 BFGS: 122 11:05:42 -146.076495 25.0959 BFGS: 123 11:05:42 -147.087305 14.4545 BFGS: 124 11:05:42 -147.674204 13.3761 BFGS: 125 11:05:43 -148.239999 12.5844 BFGS: 126 11:05:43 -148.805327 11.9935 BFGS: 127 11:05:44 -149.370447 11.5806 BFGS: 128 11:05:44 -149.939998 11.4552 BFGS: 129 11:05:45 -150.514290 11.2914 BFGS: 130 11:05:46 -151.095604 11.1131 BFGS: 131 11:05:46 -151.683816 10.9136 BFGS: 132 11:05:47 -152.279807 10.7032 BFGS: 133 11:05:47 -152.883775 10.4839 BFGS: 134 11:05:47 -153.496000 10.2672 BFGS: 135 11:05:48 -154.116695 10.0595 BFGS: 136 11:05:48 -154.745393 9.8849 BFGS: 137 11:05:49 -155.382281 9.7494 BFGS: 138 11:05:49 -156.027948 9.6694 BFGS: 139 11:05:50 -156.682847 9.6814 BFGS: 140 11:05:50 -157.348367 9.7205 BFGS: 141 11:05:51 -158.023635 9.8828 BFGS: 142 11:05:51 -158.708326 10.0864 BFGS: 143 11:05:52 -159.415508 10.3097 BFGS: 144 11:05:52 -160.148550 10.7018 BFGS: 145 11:05:53 -160.917069 10.9644 BFGS: 146 11:05:54 -161.714325 11.6047 BFGS: 147 11:05:54 -162.555525 11.6512 BFGS: 148 11:05:55 -163.409068 12.9067 BFGS: 149 11:05:55 -164.270215 9.0627 BFGS: 150 11:05:56 -165.139969 10.6189 BFGS: 151 11:05:56 -166.094461 9.6946 BFGS: 152 11:05:57 -166.997058 10.6335 BFGS: 153 11:05:57 -168.022427 16.0547 BFGS: 154 11:05:57 -169.022922 18.2054 BFGS: 155 11:05:58 -170.143355 17.7368 BFGS: 156 11:05:59 -171.211496 19.7237 BFGS: 157 11:05:59 -172.408439 20.3874 BFGS: 158 11:06:00 -174.055911 19.5240 BFGS: 159 11:06:00 -175.906823 18.7532 BFGS: 160 11:06:01 -178.130245 18.0478 BFGS: 161 11:06:01 -180.876589 17.7064 BFGS: 162 11:06:02 -184.361338 17.8771 BFGS: 163 11:06:02 -186.320573 18.3174 BFGS: 164 11:06:03 -187.926173 18.2970 BFGS: 165 11:06:03 -189.537072 18.1931 BFGS: 166 11:06:04 -191.198569 19.0360 BFGS: 167 11:06:04 -192.836515 19.2361 BFGS: 168 11:06:05 -194.474775 19.6458 BFGS: 169 11:06:05 -196.135131 19.7603 BFGS: 170 11:06:05 -197.820374 19.8868 BFGS: 171 11:06:06 -199.546394 19.7582 BFGS: 172 11:06:06 -201.317285 19.5015 BFGS: 173 11:06:07 -203.151634 18.9124 BFGS: 174 11:06:07 -205.067298 17.9789 BFGS: 175 11:06:08 -207.091309 16.5529 BFGS: 176 11:06:08 -209.239046 15.7717 BFGS: 177 11:06:09 -211.608497 13.8703 BFGS: 178 11:06:09 -214.237188 14.1328 BFGS: 179 11:06:10 -215.733542 20.3263 BFGS: 180 11:06:10 -217.064013 14.6562 BFGS: 181 11:06:11 -218.140041 14.5544 BFGS: 182 11:06:11 -219.154752 14.7457 BFGS: 183 11:06:11 -220.137138 15.9314 BFGS: 184 11:06:12 -221.104512 16.9172 BFGS: 185 11:06:13 -222.064099 17.8506 BFGS: 186 11:06:13 -223.016614 18.7148 BFGS: 187 11:06:14 -223.960214 19.5299 BFGS: 188 11:06:15 -224.893295 20.2892 BFGS: 189 11:06:15 -225.814180 20.9932 BFGS: 190 11:06:16 -226.721986 21.6527 BFGS: 191 11:06:16 -227.617227 22.2511 BFGS: 192 11:06:17 -228.497462 22.8128 BFGS: 193 11:06:18 -229.366034 23.3224 BFGS: 194 11:06:18 -230.224371 23.7801 BFGS: 195 11:06:19 -231.074348 24.1834 BFGS: 196 11:06:19 -231.917569 24.5352 BFGS: 197 11:06:20 -232.757670 24.8219 BFGS: 198 11:06:21 -233.596390 25.0480 BFGS: 199 11:06:21 -234.437848 25.2040 BFGS: 200 11:06:22 -235.283515 25.2911 BFGS: 201 11:06:23 -236.137481 25.3301 BFGS: 202 11:06:23 -236.999895 25.2728 BFGS: 203 11:06:24 -237.876005 25.1864 BFGS: 204 11:06:25 -238.762154 25.0154 BFGS: 205 11:06:25 -239.638557 24.8822 BFGS: 206 11:06:25 -240.504689 24.7897 BFGS: 207 11:06:26 -241.363296 24.7235 BFGS: 208 11:06:26 -242.215413 24.6811 BFGS: 209 11:06:27 -243.061878 24.6576 BFGS: 210 11:06:28 -243.905950 24.6527 BFGS: 211 11:06:28 -244.751203 24.6615 BFGS: 212 11:06:29 -245.600989 24.7030 BFGS: 213 11:06:30 -246.460163 24.7271 BFGS: 214 11:06:30 -247.329448 24.8038 BFGS: 215 11:06:31 -248.214743 24.8766 BFGS: 216 11:06:31 -249.116976 25.0030 BFGS: 217 11:06:32 -250.041916 25.1337 BFGS: 218 11:06:33 -250.991024 25.3211 BFGS: 219 11:06:34 -251.972036 25.5090 BFGS: 220 11:06:34 -252.986916 25.7718 BFGS: 221 11:06:35 -254.047879 27.0113 BFGS: 222 11:06:35 -255.158286 28.3495 BFGS: 223 11:06:36 -256.337604 30.1415 BFGS: 224 11:06:36 -257.591635 31.5238 BFGS: 225 11:06:37 -258.955050 33.6885 BFGS: 226 11:06:38 -260.436676 34.8385 BFGS: 227 11:06:38 -262.099968 37.5610 BFGS: 228 11:06:39 -263.941084 37.7005 BFGS: 229 11:06:39 -266.055122 42.0417 BFGS: 230 11:06:40 -268.255238 35.4278 BFGS: 231 11:06:40 -270.424638 32.1632 BFGS: 232 11:06:41 -272.387465 33.2087 BFGS: 233 11:06:42 -274.071697 34.4134 BFGS: 234 11:06:42 -275.589375 35.6568 BFGS: 235 11:06:43 -277.035545 36.9816 BFGS: 236 11:06:43 -278.468526 38.2780 BFGS: 237 11:06:44 -279.897798 39.6196 BFGS: 238 11:06:44 -281.350080 40.8343 BFGS: 239 11:06:45 -282.795840 42.1742 BFGS: 240 11:06:46 -284.277614 43.3184 BFGS: 241 11:06:46 -285.763415 44.5335 BFGS: 242 11:06:47 -287.281801 45.6352 BFGS: 243 11:06:47 -288.823811 46.6872 BFGS: 244 11:06:48 -290.398330 47.6689 BFGS: 245 11:06:49 -292.005370 48.5839 BFGS: 246 11:06:49 -293.650202 49.4237 BFGS: 247 11:06:50 -295.335468 50.1933 BFGS: 248 11:06:50 -297.067327 50.8860 BFGS: 249 11:06:50 -298.849889 51.4960 BFGS: 250 11:06:51 -300.688952 52.0310 BFGS: 251 11:06:51 -302.589235 52.4825 BFGS: 252 11:06:52 -304.558591 52.8682 BFGS: 253 11:06:52 -306.602433 53.1707 BFGS: 254 11:06:53 -308.724935 53.4071 BFGS: 255 11:06:53 -310.930417 53.5694 BFGS: 256 11:06:54 -313.219719 53.6827 BFGS: 257 11:06:55 -315.590314 53.7149 BFGS: 258 11:06:56 -318.032115 53.6671 BFGS: 259 11:06:56 -320.530993 53.4426 BFGS: 260 11:06:56 -323.061579 52.9863 BFGS: 261 11:06:57 -325.561288 52.0727 BFGS: 262 11:06:58 -327.931875 50.6988 BFGS: 263 11:06:59 -330.156209 48.6349 BFGS: 264 11:06:59 -332.194240 46.0917 BFGS: 265 11:07:00 -334.065398 42.9431 BFGS: 266 11:07:01 -335.782688 39.7472 BFGS: 267 11:07:02 -337.410914 36.3115 BFGS: 268 11:07:02 -338.975716 33.1301 BFGS: 269 11:07:03 -340.517759 30.3051 BFGS: 270 11:07:04 -342.052602 30.5273 BFGS: 271 11:07:04 -343.584228 30.9298 BFGS: 272 11:07:05 -345.121650 31.1948 BFGS: 273 11:07:05 -346.655877 31.2837 BFGS: 274 11:07:06 -348.189118 31.3423 BFGS: 275 11:07:07 -349.713626 31.5524 BFGS: 276 11:07:08 -351.230563 31.7267 BFGS: 277 11:07:09 -352.730787 31.7645 BFGS: 278 11:07:10 -354.214084 31.6460 BFGS: 279 11:07:10 -355.673407 31.3875 BFGS: 280 11:07:11 -357.105502 30.9614 BFGS: 281 11:07:12 -358.505918 30.4036 BFGS: 282 11:07:13 -359.868790 29.6814 BFGS: 283 11:07:14 -361.191957 28.8493 BFGS: 284 11:07:15 -362.467545 28.9455 BFGS: 285 11:07:15 -363.697748 29.0008 BFGS: 286 11:07:15 -364.872414 29.0766 BFGS: 287 11:07:16 -365.999834 28.9820 BFGS: 288 11:07:16 -367.068248 28.9007 BFGS: 289 11:07:17 -368.094703 30.6503 BFGS: 290 11:07:17 -369.071601 34.3327 BFGS: 291 11:07:18 -370.027482 38.4140 BFGS: 292 11:07:19 -370.958052 42.0575 BFGS: 293 11:07:19 -371.902982 45.9534 BFGS: 294 11:07:20 -372.873594 49.4632 BFGS: 295 11:07:21 -373.908238 52.7928 BFGS: 296 11:07:21 -375.047078 56.2056 BFGS: 297 11:07:22 -376.296371 58.6306 BFGS: 298 11:07:22 -377.753848 61.8157 BFGS: 299 11:07:23 -379.345666 63.1840 BFGS: 300 11:07:24 -381.235880 65.2459 BFGS: 301 11:07:24 -383.287444 65.5377 BFGS: 302 11:07:25 -385.639441 65.8471 BFGS: 303 11:07:25 -388.134843 64.7699 BFGS: 304 11:07:26 -390.575891 63.6781 BFGS: 305 11:07:26 -392.984537 61.7583 BFGS: 306 11:07:27 -395.332183 59.9336 BFGS: 307 11:07:28 -397.663157 57.7292 BFGS: 308 11:07:28 -399.950510 55.6022 BFGS: 309 11:07:29 -402.202614 53.3163 BFGS: 310 11:07:29 -404.389419 51.0595 BFGS: 311 11:07:30 -406.488959 48.7084 BFGS: 312 11:07:31 -408.467791 47.1470 BFGS: 313 11:07:31 -410.291101 46.1719 BFGS: 314 11:07:32 -411.936250 45.0243 BFGS: 315 11:07:34 -413.395249 43.6695 BFGS: 316 11:07:34 -414.679423 42.1187 BFGS: 317 11:07:34 -415.812078 40.4387 BFGS: 318 11:07:35 -416.823576 38.6696 BFGS: 319 11:07:35 -417.743838 36.8735 BFGS: 320 11:07:37 -418.593612 35.1069 BFGS: 321 11:07:37 -419.390873 33.3930 BFGS: 322 11:07:38 -420.148547 31.7507 BFGS: 323 11:07:39 -420.875724 30.1926 BFGS: 324 11:07:39 -421.581022 28.7091 BFGS: 325 11:07:40 -422.269151 27.3100 BFGS: 326 11:07:41 -422.945537 25.9871 BFGS: 327 11:07:42 -423.613405 24.7218 BFGS: 328 11:07:42 -424.276068 23.5177 BFGS: 329 11:07:43 -424.934717 22.3732 BFGS: 330 11:07:44 -425.592436 21.2756 BFGS: 331 11:07:44 -426.251035 20.2218 BFGS: 332 11:07:45 -426.910437 19.2111 BFGS: 333 11:07:46 -427.574983 18.7829 BFGS: 334 11:07:47 -428.242742 19.4617 BFGS: 335 11:07:48 -428.917637 20.2438 BFGS: 336 11:07:49 -429.599794 21.1122 BFGS: 337 11:07:50 -430.287311 22.1123 BFGS: 338 11:07:51 -430.983039 23.1892 BFGS: 339 11:07:51 -431.684801 24.3835 BFGS: 340 11:07:52 -432.392208 25.6430 BFGS: 341 11:07:53 -433.104882 26.9480 BFGS: 342 11:07:54 -433.820197 28.2518 BFGS: 343 11:07:55 -434.535452 29.4654 BFGS: 344 11:07:55 -435.249939 30.5509 BFGS: 345 11:07:56 -435.962089 31.4446 BFGS: 346 11:07:56 -436.672002 32.1586 BFGS: 347 11:07:57 -437.384346 32.6843 BFGS: 348 11:07:58 -438.103615 33.0380 BFGS: 349 11:07:59 -438.831221 33.1989 BFGS: 350 11:08:00 -439.576955 33.2186 BFGS: 351 11:08:01 -440.342570 33.0094 BFGS: 352 11:08:02 -441.130947 32.6859 BFGS: 353 11:08:02 -441.945270 34.0717 BFGS: 354 11:08:03 -442.789710 38.2604 BFGS: 355 11:08:04 -443.661326 41.7506 BFGS: 356 11:08:05 -444.573269 46.4567 BFGS: 357 11:08:06 -445.514597 49.6298 BFGS: 358 11:08:06 -446.507580 54.5539 BFGS: 359 11:08:07 -447.541751 57.4681 BFGS: 360 11:08:08 -448.648894 61.7362 BFGS: 361 11:08:08 -449.826254 64.1660 BFGS: 362 11:08:09 -451.120753 67.0922 BFGS: 363 11:08:09 -452.542832 68.1613 BFGS: 364 11:08:10 -454.165655 68.9022 BFGS: 365 11:08:11 -456.034186 67.3943 BFGS: 366 11:08:12 -458.055328 64.9149 BFGS: 367 11:08:13 -460.236757 60.4363 BFGS: 368 11:08:14 -462.536877 55.2495 BFGS: 369 11:08:15 -464.865660 48.7969 BFGS: 370 11:08:16 -467.228308 46.5101 BFGS: 371 11:08:16 -469.470988 43.0350 BFGS: 372 11:08:17 -471.306531 37.6699 BFGS: 373 11:08:18 -472.855744 31.3983 BFGS: 374 11:08:18 -474.114386 25.1438 BFGS: 375 11:08:19 -475.184349 23.7865 BFGS: 376 11:08:20 -476.021383 23.2429 BFGS: 377 11:08:21 -476.829894 22.1169 BFGS: 378 11:08:21 -477.527475 21.7214 BFGS: 379 11:08:22 -478.246011 20.6743 BFGS: 380 11:08:23 -478.889920 20.4731 BFGS: 381 11:08:24 -479.529786 20.9248 BFGS: 382 11:08:25 -480.126044 21.1037 BFGS: 383 11:08:26 -480.699466 21.2613 BFGS: 384 11:08:27 -481.247125 21.2564 BFGS: 385 11:08:28 -481.771500 21.1721 BFGS: 386 11:08:28 -482.280539 20.9934 BFGS: 387 11:08:29 -482.774657 20.7423 BFGS: 388 11:08:30 -483.257500 20.4181 BFGS: 389 11:08:31 -483.729143 20.0383 BFGS: 390 11:08:32 -484.194192 19.6129 BFGS: 391 11:08:33 -484.652079 19.1408 BFGS: 392 11:08:33 -485.105645 18.6420 BFGS: 393 11:08:34 -485.555314 18.1161 BFGS: 394 11:08:35 -486.003292 17.5716 BFGS: 395 11:08:35 -486.449473 17.0141 BFGS: 396 11:08:36 -486.893004 17.2638 BFGS: 397 11:08:37 -487.337893 17.8722 BFGS: 398 11:08:37 -487.782165 18.5290 BFGS: 399 11:08:38 -488.228476 19.1855 BFGS: 400 11:08:39 -488.675889 19.8885 BFGS: 401 11:08:40 -489.125919 20.6128 BFGS: 402 11:08:40 -489.576465 21.4056 BFGS: 403 11:08:41 -490.029003 22.2151 BFGS: 404 11:08:42 -490.483962 23.0651 BFGS: 405 11:08:42 -490.941067 23.9678 BFGS: 406 11:08:43 -491.394105 24.9616 BFGS: 407 11:08:44 -491.854148 25.9139 BFGS: 408 11:08:45 -492.313897 26.9979 BFGS: 409 11:08:46 -492.791480 27.8623 BFGS: 410 11:08:47 -493.287508 28.8040 BFGS: 411 11:08:48 -493.817081 29.5203 BFGS: 412 11:08:49 -494.380487 30.2802 BFGS: 413 11:08:50 -494.991215 30.7849 BFGS: 414 11:08:51 -495.653581 31.3532 BFGS: 415 11:08:52 -496.383108 31.5644 BFGS: 416 11:08:53 -497.177168 31.9686 BFGS: 417 11:08:54 -498.060511 31.7798 BFGS: 418 11:08:54 -499.014054 32.2577 BFGS: 419 11:08:55 -499.975044 32.9044 BFGS: 420 11:08:56 -501.076870 32.3696 BFGS: 421 11:08:57 -502.246499 32.7708 BFGS: 422 11:08:58 -503.513479 32.5661 BFGS: 423 11:08:58 -504.859445 32.5614 BFGS: 424 11:08:59 -506.293653 32.3254 BFGS: 425 11:09:00 -507.807867 32.1043 BFGS: 426 11:09:01 -509.400645 31.8156 BFGS: 427 11:09:01 -511.065701 31.4746 BFGS: 428 11:09:02 -512.796497 31.1315 BFGS: 429 11:09:03 -514.585637 30.7692 BFGS: 430 11:09:04 -516.420095 30.4486 BFGS: 431 11:09:04 -518.288929 30.1667 BFGS: 432 11:09:05 -520.178022 29.9662 BFGS: 433 11:09:06 -522.070439 29.8801 BFGS: 434 11:09:07 -523.944918 29.9685 BFGS: 435 11:09:08 -525.788910 30.1605 BFGS: 436 11:09:09 -527.591823 30.3855 BFGS: 437 11:09:10 -529.337420 30.6856 BFGS: 438 11:09:11 -531.009437 31.0600 BFGS: 439 11:09:12 -532.594531 31.5138 BFGS: 440 11:09:12 -534.081048 32.0656 BFGS: 441 11:09:13 -535.467670 32.6592 BFGS: 442 11:09:14 -536.758428 33.3384 BFGS: 443 11:09:15 -537.966524 34.0933 BFGS: 444 11:09:16 -539.111707 34.8987 BFGS: 445 11:09:17 -540.218901 35.7314 BFGS: 446 11:09:18 -541.309658 36.5946 BFGS: 447 11:09:19 -542.406832 39.7118 BFGS: 448 11:09:19 -543.519676 43.2722 BFGS: 449 11:09:21 -544.662367 46.2281 BFGS: 450 11:09:22 -545.831151 48.5689 BFGS: 451 11:09:23 -547.032371 50.1438 BFGS: 452 11:09:24 -548.244983 51.1161 BFGS: 453 11:09:25 -549.476156 51.2249 BFGS: 454 11:09:26 -550.693887 50.8763 BFGS: 455 11:09:27 -551.915587 49.6430 BFGS: 456 11:09:27 -553.116962 48.1129 BFGS: 457 11:09:28 -554.321053 45.8973 BFGS: 458 11:09:29 -555.520107 43.5299 BFGS: 459 11:09:29 -556.731598 40.7770 BFGS: 460 11:09:30 -557.953372 38.0049 BFGS: 461 11:09:31 -559.196494 35.1062 BFGS: 462 11:09:32 -560.458863 32.3339 BFGS: 463 11:09:33 -561.737925 30.1096 BFGS: 464 11:09:33 -563.027494 33.0511 BFGS: 465 11:09:34 -564.319062 35.9875 BFGS: 466 11:09:35 -565.600793 38.7851 BFGS: 467 11:09:36 -566.863242 41.3745 BFGS: 468 11:09:37 -568.099710 43.6592 BFGS: 469 11:09:38 -569.304818 45.6364 BFGS: 470 11:09:39 -570.483037 47.2180 BFGS: 471 11:09:40 -571.630450 48.5287 BFGS: 472 11:09:41 -572.767062 49.4570 BFGS: 473 11:09:41 -573.891733 50.1576 BFGS: 474 11:09:42 -575.020032 50.5398 BFGS: 475 11:09:42 -576.146867 50.7055 BFGS: 476 11:09:43 -577.283083 50.5199 BFGS: 477 11:09:43 -578.430340 50.0392 BFGS: 478 11:09:44 -579.592498 49.1679 BFGS: 479 11:09:45 -580.760109 48.0250 BFGS: 480 11:09:46 -581.942570 46.5444 BFGS: 481 11:09:47 -583.130882 44.8845 BFGS: 482 11:09:48 -584.335336 42.9704 BFGS: 483 11:09:49 -585.548264 41.0488 BFGS: 484 11:09:51 -586.779602 39.0999 BFGS: 485 11:09:52 -588.007633 37.4867 BFGS: 486 11:09:53 -589.258457 40.1466 BFGS: 487 11:09:55 -590.494379 43.1560 BFGS: 488 11:09:56 -591.751889 45.3473 BFGS: 489 11:09:57 -592.963841 47.7144 BFGS: 490 11:09:58 -594.175767 47.9114 BFGS: 491 11:09:59 -595.265409 47.2109 BFGS: 492 11:09:59 -596.215112 38.5782 BFGS: 493 11:10:01 -597.375172 33.2463 BFGS: 494 11:10:01 -600.333935 33.1638 BFGS: 495 11:10:02 -602.964122 32.8927 BFGS: 496 11:10:04 -605.137710 32.0664 BFGS: 497 11:10:05 -606.226352 29.9306 BFGS: 498 11:10:06 -607.195099 31.9939 BFGS: 499 11:10:06 -608.110984 36.1523 BFGS: 500 11:10:07 -609.091547 39.0845 BFGS: 501 11:10:08 -610.256395 40.6822 BFGS: 502 11:10:10 -611.694571 40.8634 BFGS: 503 11:10:11 -613.461504 39.6215 BFGS: 504 11:10:11 -615.560328 37.1697 BFGS: 505 11:10:12 -617.938959 33.6217 BFGS: 506 11:10:13 -620.397195 34.6072 BFGS: 507 11:10:14 -622.244856 34.1216 BFGS: 508 11:10:15 -623.570186 29.9806 BFGS: 509 11:10:17 -625.282579 27.3049 BFGS: 510 11:10:18 -626.298579 32.4238 BFGS: 511 11:10:19 -627.239405 36.9378 BFGS: 512 11:10:20 -628.254387 41.9473 BFGS: 513 11:10:21 -629.404708 47.6913 BFGS: 514 11:10:22 -630.718495 53.0986 BFGS: 515 11:10:24 -632.229566 58.3569 BFGS: 516 11:10:25 -633.981278 63.3977 BFGS: 517 11:10:26 -636.086442 68.3285 BFGS: 518 11:10:26 -638.370686 72.1441 BFGS: 519 11:10:28 -640.802108 73.8747 BFGS: 520 11:10:29 -643.804102 72.3733 BFGS: 521 11:10:30 -647.452326 65.2009 BFGS: 522 11:10:30 -649.494700 52.5193 BFGS: 523 11:10:31 -650.902298 43.9121 BFGS: 524 11:10:33 -653.240322 31.9267 BFGS: 525 11:10:33 -654.721235 27.5198 BFGS: 526 11:10:35 -656.067935 25.8056 BFGS: 527 11:10:35 -657.126353 29.3124 BFGS: 528 11:10:37 -657.801310 32.3535 BFGS: 529 11:10:38 -658.202778 33.9362 BFGS: 530 11:10:38 -658.674485 34.3672 BFGS: 531 11:10:40 -659.130042 32.6089 BFGS: 532 11:10:41 -659.686013 29.4611 BFGS: 533 11:10:42 -660.169489 28.9556 BFGS: 534 11:10:43 -660.478020 28.9904 BFGS: 535 11:10:43 -660.617026 28.1395 BFGS: 536 11:10:43 -660.850406 27.4628 BFGS: 537 11:10:44 -661.226912 26.3805 BFGS: 538 11:10:45 -661.958582 25.3755 BFGS: 539 11:10:47 -663.109908 27.5983 BFGS: 540 11:10:48 -664.592381 28.2343 BFGS: 541 11:10:48 -666.439293 24.7258 BFGS: 542 11:10:49 -668.050584 22.4254 BFGS: 543 11:10:50 -668.663534 22.9883 BFGS: 544 11:10:51 -668.889847 23.0261 BFGS: 545 11:10:53 -669.155105 21.3812 BFGS: 546 11:10:53 -669.339366 20.3820 BFGS: 547 11:10:55 -669.730328 18.3572 BFGS: 548 11:10:56 -670.325512 15.7210 BFGS: 549 11:10:58 -670.711258 21.0534 BFGS: 550 11:10:58 -670.848932 24.4881 BFGS: 551 11:10:59 -670.877719 24.6133 BFGS: 552 11:11:01 -670.896082 23.9114 BFGS: 553 11:11:02 -670.933393 22.6458 BFGS: 554 11:11:03 -671.004635 20.5884 BFGS: 555 11:11:03 -671.154647 17.8218 BFGS: 556 11:11:04 -671.411927 17.8516 BFGS: 557 11:11:05 -671.813946 17.3861 BFGS: 558 11:11:06 -672.436968 16.3478 BFGS: 559 11:11:08 -673.444033 16.7243 BFGS: 560 11:11:08 -674.781196 15.8753 BFGS: 561 11:11:09 -676.473767 15.7060 BFGS: 562 11:11:10 -677.736503 16.5628 BFGS: 563 11:11:11 -678.008232 15.4979 BFGS: 564 11:11:12 -678.016613 14.4753 BFGS: 565 11:11:13 -678.051761 14.4098 BFGS: 566 11:11:14 -678.055028 14.4745 BFGS: 567 11:11:15 -678.060383 14.8524 BFGS: 568 11:11:16 -678.063778 14.9034 BFGS: 569 11:11:17 -678.080908 15.2286 BFGS: 570 11:11:18 -678.115291 15.4192 BFGS: 571 11:11:20 -678.210513 15.6283 BFGS: 572 11:11:21 -678.429282 15.2837 BFGS: 573 11:11:22 -678.890104 13.5518 BFGS: 574 11:11:23 -679.498459 9.3352 BFGS: 575 11:11:25 -679.990146 8.3501 BFGS: 576 11:11:26 -680.451859 6.0378 BFGS: 577 11:11:27 -680.680271 2.5223 BFGS: 578 11:11:29 -680.725255 1.3111 BFGS: 579 11:11:30 -680.744627 0.9412 BFGS: 580 11:11:31 -680.746104 0.9092 BFGS: 581 11:11:32 -680.746598 0.8671 BFGS: 582 11:11:33 -680.746802 0.8400 BFGS: 583 11:11:35 -680.746885 0.8230 BFGS: 584 11:11:36 -680.746920 0.8141 BFGS: 585 11:11:37 -680.746935 0.8093 BFGS: 586 11:11:38 -680.746941 0.8076 BFGS: 587 11:11:39 -680.746943 0.8072 BFGS: 588 11:11:40 -680.746944 0.8076 BFGS: 589 11:11:41 -680.746945 0.8095 BFGS: 590 11:11:42 -680.746947 0.8110 BFGS: 591 11:11:43 -680.746952 0.8158 BFGS: 592 11:11:45 -680.746963 0.8225 BFGS: 593 11:11:46 -680.746995 0.8348 BFGS: 594 11:11:47 -680.747073 0.8538 BFGS: 595 11:11:48 -680.747278 0.8834 BFGS: 596 11:11:49 -680.747798 0.9242 BFGS: 597 11:11:49 -680.749085 0.9684 BFGS: 598 11:11:50 -680.751988 0.9773 BFGS: 599 11:11:50 -680.757286 1.0929 BFGS: 600 11:11:50 -680.763498 0.8781 BFGS: 601 11:11:50 -680.766977 0.3633 BFGS: 602 11:11:52 -680.767657 0.0493 BFGS: 603 11:11:52 -680.767696 0.0059 BFGS: 604 11:11:53 -680.767697 0.0014 BFGS: 605 11:11:54 -680.767697 0.0006 BFGS: 606 11:11:55 -680.767697 0.0002 BFGS: 607 11:11:56 -680.767697 0.0000 BFGS: 608 11:11:56 -680.767697 0.0000 BFGS: 609 11:11:57 -680.767697 0.0000 BFGS: 610 11:11:57 -680.767697 0.0000 BFGS: 611 11:11:58 -680.767697 0.0000 BFGS: 612 11:11:58 -680.767697 0.0000 BFGS: 613 11:11:59 -680.767697 0.0000 BFGS: 614 11:12:00 -680.767697 0.0000 Minimization converged after 614 steps. Maximum force component: 8.097763761838808e-09 eV/Angstrom Maximum stress component: 1.8593185509213492e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.25 0.63140947 0.88231699] [0.75 0.36859053 0.88231699] [0.25 0.28818757 0.39186569] [0.75 0.71181243 0.39186569] [0.25 0.21992185 0.74278548] [0.75 0.78007815 0.74278548] [0.1390106 0.25867511 0.07657283] [0.8609894 0.74132489 0.07657283] [0.6390106 0.74132489 0.07657283] [0.3609894 0.25867511 0.07657283] [0.85883594 0.9453149 0.9203103 ] [0.14116406 0.0546851 0.9203103 ] [0.35883594 0.0546851 0.9203103 ] [0.64116406 0.9453149 0.9203103 ] [0.45193867 0.39022149 0.3584749 ] [0.54806133 0.60977851 0.3584749 ] [0.95193867 0.60977851 0.3584749 ] [0.04806133 0.39022149 0.3584749 ] [0. 1. 0.42032122] [0.5 1. 0.42032122]] cellpar = Cell([2.69824203386897, 2.6318726735414657, 1.7255259239411287]) forces = [[ 0.00000000e+00 -1.61191107e-10 -8.09776376e-09] [ 0.00000000e+00 1.61191107e-10 -8.09776376e-09] [ 0.00000000e+00 3.17817990e-09 5.01454228e-10] [ 0.00000000e+00 -3.17817990e-09 5.01454228e-10] [ 1.36226410e-28 -1.56495437e-09 6.22911949e-09] [-6.81132049e-29 1.56495437e-09 6.22911949e-09] [ 4.53042130e-09 1.92959723e-09 -1.43665628e-09] [-4.53042130e-09 -1.92959723e-09 -1.43665628e-09] [ 4.53042130e-09 -1.92959723e-09 -1.43665628e-09] [-4.53042130e-09 1.92959723e-09 -1.43665628e-09] [-7.12901789e-09 -1.13894328e-10 -1.22904149e-09] [ 7.12901789e-09 1.13894328e-10 -1.22904149e-09] [-7.12901789e-09 1.13894328e-10 -1.22904149e-09] [ 7.12901789e-09 -1.13894328e-10 -1.22904149e-09] [-4.71509572e-09 2.38764484e-09 3.28924442e-09] [ 4.71509572e-09 -2.38764484e-09 3.28924442e-09] [-4.71509572e-09 -2.38764484e-09 3.28924442e-09] [ 4.71509572e-09 2.38764484e-09 3.28924442e-09] [ 0.00000000e+00 0.00000000e+00 1.20121719e-10] [ 0.00000000e+00 0.00000000e+00 1.20121719e-10]] stress = [ 4.81377210e-10 -1.03452826e-10 -1.85931855e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -34.03838482900749 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0