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 11:02:14 -73.392047 7.3326 BFGS: 1 11:02:14 -74.675166 18.7219 BFGS: 2 11:02:15 -74.140039 12.3525 BFGS: 3 11:02:15 -72.111869 40.3573 BFGS: 4 11:02:15 -74.427271 12.6876 BFGS: 5 11:02:15 -72.193616 56.1563 BFGS: 6 11:02:15 -73.659082 20.0720 BFGS: 7 11:02:15 -74.042115 21.7902 BFGS: 8 11:02:15 -74.866340 10.4682 BFGS: 9 11:02:15 -74.381262 24.1362 BFGS: 10 11:02:15 -73.297681 29.3194 BFGS: 11 11:02:16 -73.699831 25.1962 BFGS: 12 11:02:16 -75.197625 8.7671 BFGS: 13 11:02:16 -75.578471 2.5400 BFGS: 14 11:02:16 -75.628147 0.9568 BFGS: 15 11:02:16 -75.663132 0.8556 BFGS: 16 11:02:17 -75.734420 2.4419 BFGS: 17 11:02:17 -75.844947 3.8370 BFGS: 18 11:02:17 -75.960098 5.3417 BFGS: 19 11:02:17 -76.067133 6.8741 BFGS: 20 11:02:17 -76.224141 7.2870 BFGS: 21 11:02:17 -76.385983 7.6124 BFGS: 22 11:02:17 -76.558928 7.6962 BFGS: 23 11:02:18 -76.744900 7.7182 BFGS: 24 11:02:18 -76.943232 8.2714 BFGS: 25 11:02:18 -77.160715 8.7172 BFGS: 26 11:02:18 -77.394771 9.0569 BFGS: 27 11:02:18 -77.646464 9.3169 BFGS: 28 11:02:18 -77.915173 9.5117 BFGS: 29 11:02:18 -78.201529 9.6595 BFGS: 30 11:02:18 -78.501138 9.7824 BFGS: 31 11:02:19 -78.817052 9.8838 BFGS: 32 11:02:19 -79.140368 10.0042 BFGS: 33 11:02:19 -79.478656 10.1220 BFGS: 34 11:02:20 -79.820498 10.2591 BFGS: 35 11:02:20 -80.169329 10.4251 BFGS: 36 11:02:20 -80.500040 10.7276 BFGS: 37 11:02:20 -81.069718 9.3114 BFGS: 38 11:02:21 -81.604181 9.2798 BFGS: 39 11:02:21 -82.192009 9.4783 BFGS: 40 11:02:22 -82.888937 9.7203 BFGS: 41 11:02:22 -83.705063 10.0022 BFGS: 42 11:02:22 -84.677866 10.3927 BFGS: 43 11:02:23 -85.904830 10.9400 BFGS: 44 11:02:23 -87.394479 11.7216 BFGS: 45 11:02:24 -88.600272 12.7484 BFGS: 46 11:02:25 -91.060479 14.2616 BFGS: 47 11:02:25 -94.191744 16.3477 BFGS: 48 11:02:25 -97.935656 18.6095 BFGS: 49 11:02:26 -102.295289 19.7812 BFGS: 50 11:02:26 -106.943589 16.3407 BFGS: 51 11:02:27 -109.851358 10.9970 BFGS: 52 11:02:27 -111.429271 12.3605 BFGS: 53 11:02:27 -112.810493 14.2215 BFGS: 54 11:02:28 -114.117190 12.9142 BFGS: 55 11:02:28 -115.325912 13.2024 BFGS: 56 11:02:29 -116.500453 12.9134 BFGS: 57 11:02:29 -117.645138 13.0197 BFGS: 58 11:02:30 -118.769958 13.9563 BFGS: 59 11:02:31 -119.884685 15.0255 BFGS: 60 11:02:31 -121.007846 16.2629 BFGS: 61 11:02:32 -122.133905 17.6345 BFGS: 62 11:02:32 -123.268095 19.1732 BFGS: 63 11:02:33 -124.411584 20.9385 BFGS: 64 11:02:33 -125.543880 22.9156 BFGS: 65 11:02:34 -126.621900 24.9828 BFGS: 66 11:02:34 -127.604973 27.1453 BFGS: 67 11:02:34 -128.530148 29.7657 BFGS: 68 11:02:35 -129.474632 32.4263 BFGS: 69 11:02:35 -130.481034 34.0044 BFGS: 70 11:02:35 -131.601670 33.7586 BFGS: 71 11:02:36 -132.835546 33.6486 BFGS: 72 11:02:36 -134.127661 33.8011 BFGS: 73 11:02:36 -135.519047 34.6046 BFGS: 74 11:02:37 -136.950912 36.0740 BFGS: 75 11:02:37 -138.304089 39.6733 BFGS: 76 11:02:38 -139.496282 42.4232 BFGS: 77 11:02:38 -140.739798 42.2157 BFGS: 78 11:02:39 -142.060143 40.5078 BFGS: 79 11:02:39 -143.352595 39.4345 BFGS: 80 11:02:39 -144.646204 38.8083 BFGS: 81 11:02:40 -145.945560 38.7618 BFGS: 82 11:02:40 -147.221167 38.2360 BFGS: 83 11:02:41 -148.497843 37.2423 BFGS: 84 11:02:41 -149.778923 35.6319 BFGS: 85 11:02:42 -151.054098 33.8407 BFGS: 86 11:02:42 -152.311891 31.9515 BFGS: 87 11:02:43 -153.529809 30.2575 BFGS: 88 11:02:43 -154.719577 28.5018 BFGS: 89 11:02:44 -155.862089 27.0120 BFGS: 90 11:02:44 -156.986357 25.4569 BFGS: 91 11:02:45 -158.073597 24.0784 BFGS: 92 11:02:46 -159.137135 22.7558 BFGS: 93 11:02:46 -160.170625 21.5688 BFGS: 94 11:02:47 -161.185183 20.4735 BFGS: 95 11:02:47 -162.185097 19.4952 BFGS: 96 11:02:48 -163.175329 18.6119 BFGS: 97 11:02:48 -164.169390 17.8347 BFGS: 98 11:02:48 -165.181603 17.1833 BFGS: 99 11:02:49 -166.219897 17.4060 BFGS: 100 11:02:49 -167.268115 17.7159 BFGS: 101 11:02:50 -168.350924 18.0450 BFGS: 102 11:02:50 -169.426320 18.3930 BFGS: 103 11:02:51 -170.568865 18.5147 BFGS: 104 11:02:51 -171.707657 18.2665 BFGS: 105 11:02:52 -172.843469 17.4779 BFGS: 106 11:02:52 -173.904133 16.1249 BFGS: 107 11:02:52 -174.923546 15.7446 BFGS: 108 11:02:53 -175.842878 15.3453 BFGS: 109 11:02:54 -176.695124 15.9033 BFGS: 110 11:02:54 -177.488349 15.5935 BFGS: 111 11:02:54 -178.202745 15.2343 BFGS: 112 11:02:55 -178.852468 14.6571 BFGS: 113 11:02:56 -179.335445 14.0585 BFGS: 114 11:02:56 -179.697502 13.9088 BFGS: 115 11:02:57 -179.878165 13.7596 BFGS: 116 11:02:57 -180.105894 13.7611 BFGS: 117 11:02:58 -180.365834 14.3063 BFGS: 118 11:02:58 -180.660057 14.3029 BFGS: 119 11:02:59 -180.960818 14.4465 BFGS: 120 11:03:00 -181.246970 14.5045 BFGS: 121 11:03:00 -181.521532 14.5878 BFGS: 122 11:03:01 -181.780782 14.6580 BFGS: 123 11:03:01 -182.029662 14.6927 BFGS: 124 11:03:02 -182.269473 14.7067 BFGS: 125 11:03:02 -182.502212 14.6825 BFGS: 126 11:03:03 -182.729940 14.6239 BFGS: 127 11:03:03 -182.953414 14.5345 BFGS: 128 11:03:04 -183.173209 14.4306 BFGS: 129 11:03:04 -183.391082 14.3120 BFGS: 130 11:03:05 -183.607073 14.1862 BFGS: 131 11:03:05 -183.822100 14.0569 BFGS: 132 11:03:06 -184.035828 13.9283 BFGS: 133 11:03:06 -184.248064 13.8219 BFGS: 134 11:03:07 -184.459852 13.7100 BFGS: 135 11:03:08 -184.671670 13.6032 BFGS: 136 11:03:08 -184.882252 13.4989 BFGS: 137 11:03:09 -185.092908 13.3973 BFGS: 138 11:03:09 -185.305095 13.2801 BFGS: 139 11:03:10 -185.515434 13.1722 BFGS: 140 11:03:10 -185.728647 13.0477 BFGS: 141 11:03:11 -185.940090 12.9398 BFGS: 142 11:03:11 -186.154313 12.8205 BFGS: 143 11:03:12 -186.368754 12.6986 BFGS: 144 11:03:12 -186.584380 12.5730 BFGS: 145 11:03:12 -186.800946 12.4368 BFGS: 146 11:03:13 -187.016873 12.2995 BFGS: 147 11:03:14 -187.231338 12.1549 BFGS: 148 11:03:14 -187.441521 12.0028 BFGS: 149 11:03:14 -187.646246 11.8452 BFGS: 150 11:03:15 -187.843500 11.6929 BFGS: 151 11:03:16 -188.032716 11.5300 BFGS: 152 11:03:16 -188.211113 11.3753 BFGS: 153 11:03:17 -188.385171 11.1724 BFGS: 154 11:03:17 -188.556221 11.2418 BFGS: 155 11:03:18 -188.729791 11.4429 BFGS: 156 11:03:18 -188.901069 11.6238 BFGS: 157 11:03:19 -189.073865 11.7832 BFGS: 158 11:03:19 -189.249088 11.9258 BFGS: 159 11:03:20 -189.429120 12.0560 BFGS: 160 11:03:20 -189.605515 12.3539 BFGS: 161 11:03:21 -189.791847 12.8229 BFGS: 162 11:03:21 -189.977932 13.2674 BFGS: 163 11:03:22 -190.166989 13.7059 BFGS: 164 11:03:22 -190.357100 14.1341 BFGS: 165 11:03:23 -190.563636 14.5879 BFGS: 166 11:03:24 -190.781959 15.0355 BFGS: 167 11:03:24 -190.981960 15.4382 BFGS: 168 11:03:25 -191.282966 15.9326 BFGS: 169 11:03:26 -191.651637 16.4190 BFGS: 170 11:03:26 -192.053830 16.9079 BFGS: 171 11:03:27 -192.476472 17.3329 BFGS: 172 11:03:28 -193.000875 17.7247 BFGS: 173 11:03:28 -193.587276 18.0714 BFGS: 174 11:03:29 -194.277150 18.3568 BFGS: 175 11:03:30 -195.096753 18.5765 BFGS: 176 11:03:30 -196.105958 18.7078 BFGS: 177 11:03:31 -197.411804 18.7058 BFGS: 178 11:03:32 -199.100279 18.5271 BFGS: 179 11:03:33 -201.003318 18.9297 BFGS: 180 11:03:33 -203.134418 20.3419 BFGS: 181 11:03:34 -205.468649 21.7781 BFGS: 182 11:03:34 -207.920411 23.0712 BFGS: 183 11:03:35 -210.383928 23.9635 BFGS: 184 11:03:36 -212.815481 24.2771 BFGS: 185 11:03:36 -215.254899 24.0344 BFGS: 186 11:03:37 -217.711611 24.2434 BFGS: 187 11:03:38 -220.215868 25.5975 BFGS: 188 11:03:38 -222.791826 26.4965 BFGS: 189 11:03:39 -225.436093 26.3606 BFGS: 190 11:03:40 -227.817783 26.1710 BFGS: 191 11:03:40 -230.016833 27.4068 BFGS: 192 11:03:41 -232.034275 29.2662 BFGS: 193 11:03:41 -234.013348 30.6745 BFGS: 194 11:03:42 -235.977826 32.1705 BFGS: 195 11:03:42 -238.122724 33.7834 BFGS: 196 11:03:43 -240.518839 36.0073 BFGS: 197 11:03:44 -242.909955 38.0920 BFGS: 198 11:03:44 -245.306289 40.1092 BFGS: 199 11:03:45 -247.290464 41.2957 BFGS: 200 11:03:46 -248.976637 42.3246 BFGS: 201 11:03:47 -250.476827 42.7850 BFGS: 202 11:03:47 -251.830040 43.4667 BFGS: 203 11:03:48 -253.108701 43.3893 BFGS: 204 11:03:49 -254.295495 43.9895 BFGS: 205 11:03:49 -255.489366 43.4060 BFGS: 206 11:03:50 -256.614667 43.6221 BFGS: 207 11:03:51 -257.780997 43.3468 BFGS: 208 11:03:51 -258.952444 42.1007 BFGS: 209 11:03:51 -260.179839 42.8483 BFGS: 210 11:03:51 -261.680817 35.5851 BFGS: 211 11:03:51 -263.130925 36.5059 BFGS: 212 11:03:52 -264.582862 36.2980 BFGS: 213 11:03:53 -266.043593 36.4246 BFGS: 214 11:03:53 -267.508262 36.3456 BFGS: 215 11:03:54 -269.037039 36.6492 BFGS: 216 11:03:55 -270.606561 36.5397 BFGS: 217 11:03:56 -272.201107 36.5307 BFGS: 218 11:03:56 -273.788401 36.1465 BFGS: 219 11:03:57 -275.368585 35.7193 BFGS: 220 11:03:58 -276.930495 34.9656 BFGS: 221 11:03:58 -278.491522 34.1248 BFGS: 222 11:03:58 -280.046297 33.2412 BFGS: 223 11:03:59 -281.611113 33.6171 BFGS: 224 11:04:00 -282.987383 33.9014 BFGS: 225 11:04:00 -284.145077 34.1049 BFGS: 226 11:04:01 -285.150490 34.2933 BFGS: 227 11:04:01 -286.053385 34.4541 BFGS: 228 11:04:02 -286.802304 34.6363 BFGS: 229 11:04:03 -287.457704 34.7254 BFGS: 230 11:04:03 -288.218390 34.7596 BFGS: 231 11:04:04 -288.958122 34.9969 BFGS: 232 11:04:04 -289.634556 35.2243 BFGS: 233 11:04:05 -290.256221 35.4306 BFGS: 234 11:04:06 -290.830235 35.6410 BFGS: 235 11:04:06 -291.834254 36.0077 BFGS: 236 11:04:07 -293.275293 36.4606 BFGS: 237 11:04:07 -294.679031 36.9108 BFGS: 238 11:04:08 -296.077421 37.4287 BFGS: 239 11:04:09 -297.480955 38.2010 BFGS: 240 11:04:10 -298.896035 39.0008 BFGS: 241 11:04:10 -300.326397 39.7483 BFGS: 242 11:04:11 -301.758085 40.6302 BFGS: 243 11:04:12 -303.186607 41.7712 BFGS: 244 11:04:12 -304.609441 43.0510 BFGS: 245 11:04:13 -306.010801 44.4710 BFGS: 246 11:04:14 -307.398400 45.9915 BFGS: 247 11:04:14 -308.755525 47.5663 BFGS: 248 11:04:15 -310.107662 49.3664 BFGS: 249 11:04:16 -311.399566 50.8291 BFGS: 250 11:04:17 -312.711196 52.7635 BFGS: 251 11:04:18 -313.984666 54.4133 BFGS: 252 11:04:18 -315.247502 56.1550 BFGS: 253 11:04:19 -316.494475 57.8045 BFGS: 254 11:04:20 -317.735678 59.4582 BFGS: 255 11:04:20 -318.974796 61.0872 BFGS: 256 11:04:21 -320.211845 62.7212 BFGS: 257 11:04:22 -321.446751 64.3507 BFGS: 258 11:04:23 -322.678692 65.9680 BFGS: 259 11:04:23 -323.908901 67.5919 BFGS: 260 11:04:24 -325.129608 69.1537 BFGS: 261 11:04:25 -326.344721 70.7290 BFGS: 262 11:04:25 -327.549731 72.1595 BFGS: 263 11:04:26 -328.747079 73.5857 BFGS: 264 11:04:26 -329.849235 74.7326 BFGS: 265 11:04:27 -330.806771 75.7044 BFGS: 266 11:04:27 -331.597537 76.4086 BFGS: 267 11:04:27 -332.425479 77.0203 BFGS: 268 11:04:28 -333.131617 77.5787 BFGS: 269 11:04:29 -333.943933 77.9624 BFGS: 270 11:04:30 -334.644698 78.4315 BFGS: 271 11:04:30 -335.425604 78.6587 BFGS: 272 11:04:31 -336.092081 78.9750 BFGS: 273 11:04:31 -336.827905 79.1015 BFGS: 274 11:04:32 -337.554069 79.2570 BFGS: 275 11:04:33 -338.318798 79.2682 BFGS: 276 11:04:34 -338.974505 79.2761 BFGS: 277 11:04:35 -339.741645 79.1177 BFGS: 278 11:04:36 -340.404768 78.9573 BFGS: 279 11:04:37 -341.177165 78.6455 BFGS: 280 11:04:38 -341.823590 78.3403 BFGS: 281 11:04:39 -342.555117 77.8785 BFGS: 282 11:04:39 -343.220038 77.3939 BFGS: 283 11:04:40 -343.932416 76.7809 BFGS: 284 11:04:41 -344.574280 76.1766 BFGS: 285 11:04:42 -345.253595 75.4220 BFGS: 286 11:04:43 -345.830663 74.7759 BFGS: 287 11:04:44 -346.496560 73.8589 BFGS: 288 11:04:44 -347.071551 73.1403 BFGS: 289 11:04:45 -347.723080 72.1130 BFGS: 290 11:04:46 -348.292449 71.3330 BFGS: 291 11:04:47 -348.872956 70.2883 BFGS: 292 11:04:47 -349.447481 69.4330 BFGS: 293 11:04:49 -350.023782 68.3032 BFGS: 294 11:04:49 -350.580006 67.4326 BFGS: 295 11:04:50 -351.118754 66.2945 BFGS: 296 11:04:51 -351.651805 65.3929 BFGS: 297 11:04:52 -352.184101 64.2260 BFGS: 298 11:04:53 -352.699647 63.2780 BFGS: 299 11:04:53 -353.222523 62.0986 BFGS: 300 11:04:54 -353.710754 61.1189 BFGS: 301 11:04:55 -354.288650 59.7771 BFGS: 302 11:04:56 -354.719351 58.8321 BFGS: 303 11:04:56 -355.293160 57.5041 BFGS: 304 11:04:57 -355.759223 56.3603 BFGS: 305 11:04:58 -356.288960 55.0859 BFGS: 306 11:04:58 -356.781346 53.8006 BFGS: 307 11:04:59 -357.302092 52.4663 BFGS: 308 11:04:59 -357.809667 51.0723 BFGS: 309 11:05:00 -358.340857 49.6352 BFGS: 310 11:05:01 -358.854556 48.8270 BFGS: 311 11:05:02 -359.394280 49.4155 BFGS: 312 11:05:02 -359.922242 50.0676 BFGS: 313 11:05:04 -360.482649 50.6796 BFGS: 314 11:05:04 -361.039281 51.3459 BFGS: 315 11:05:05 -361.609627 52.0120 BFGS: 316 11:05:06 -362.168914 52.7476 BFGS: 317 11:05:07 -362.767746 53.4378 BFGS: 318 11:05:08 -363.341229 54.2004 BFGS: 319 11:05:08 -363.977987 54.8752 BFGS: 320 11:05:10 -364.564085 55.6726 BFGS: 321 11:05:11 -365.229379 56.3413 BFGS: 322 11:05:11 -365.835921 57.1471 BFGS: 323 11:05:12 -366.516448 57.8196 BFGS: 324 11:05:12 -367.160167 58.5808 BFGS: 325 11:05:13 -367.848003 59.2623 BFGS: 326 11:05:14 -368.518997 59.9781 BFGS: 327 11:05:15 -369.219370 60.6330 BFGS: 328 11:05:16 -369.904882 61.3078 BFGS: 329 11:05:17 -370.623907 61.8902 BFGS: 330 11:05:18 -371.343104 62.4496 BFGS: 331 11:05:19 -372.063129 62.9793 BFGS: 332 11:05:20 -372.808822 63.4110 BFGS: 333 11:05:20 -373.523787 63.8915 BFGS: 334 11:05:21 -374.281764 64.2324 BFGS: 335 11:05:22 -375.003632 64.6205 BFGS: 336 11:05:23 -375.783952 64.8262 BFGS: 337 11:05:24 -376.501280 65.1639 BFGS: 338 11:05:25 -377.303328 65.2187 BFGS: 339 11:05:26 -378.020977 65.5115 BFGS: 340 11:05:26 -378.821899 65.4973 BFGS: 341 11:05:28 -379.549152 65.7275 BFGS: 342 11:05:28 -380.325306 65.7430 BFGS: 343 11:05:29 -381.066859 65.8975 BFGS: 344 11:05:30 -381.848334 65.8642 BFGS: 345 11:05:30 -382.604150 65.9403 BFGS: 346 11:05:32 -383.363019 65.9168 BFGS: 347 11:05:33 -384.121860 65.9226 BFGS: 348 11:05:34 -384.885518 65.8087 BFGS: 349 11:05:36 -385.636807 66.9273 BFGS: 350 11:05:37 -386.401156 68.3628 BFGS: 351 11:05:38 -387.123384 69.9410 BFGS: 352 11:05:39 -387.871419 71.3082 BFGS: 353 11:05:40 -388.596140 72.6755 BFGS: 354 11:05:41 -389.372683 73.7512 BFGS: 355 11:05:42 -390.131576 74.9036 BFGS: 356 11:05:44 -391.013123 75.6068 BFGS: 357 11:05:45 -391.839513 76.5518 BFGS: 358 11:05:46 -392.866983 76.9090 BFGS: 359 11:05:47 -393.822431 77.5024 BFGS: 360 11:05:48 -395.050405 77.4143 BFGS: 361 11:05:49 -396.182356 77.5064 BFGS: 362 11:05:50 -397.692953 76.6827 BFGS: 363 11:05:50 -399.075056 75.8937 BFGS: 364 11:05:52 -401.060721 73.6472 BFGS: 365 11:05:54 -402.815380 73.2457 BFGS: 366 11:05:54 -404.801073 75.3723 BFGS: 367 11:05:55 -406.722055 77.6191 BFGS: 368 11:05:55 -408.608437 79.1089 BFGS: 369 11:05:56 -410.508929 80.7979 BFGS: 370 11:05:58 -412.433874 81.8630 BFGS: 371 11:05:59 -414.431091 83.0146 BFGS: 372 11:06:00 -416.531097 83.6946 BFGS: 373 11:06:02 -418.843241 84.4850 BFGS: 374 11:06:02 -421.475596 84.9296 BFGS: 375 11:06:03 -424.596677 85.2017 BFGS: 376 11:06:04 -428.162283 84.2616 BFGS: 377 11:06:05 -431.449734 80.7005 BFGS: 378 11:06:06 -434.546966 76.6487 BFGS: 379 11:06:07 -437.791391 65.7133 BFGS: 380 11:06:08 -441.229895 59.8153 BFGS: 381 11:06:09 -445.019429 54.0587 BFGS: 382 11:06:10 -448.910380 49.0330 BFGS: 383 11:06:11 -452.690038 43.9557 BFGS: 384 11:06:12 -456.045623 40.1001 BFGS: 385 11:06:13 -459.470570 39.5518 BFGS: 386 11:06:14 -462.586055 41.5700 BFGS: 387 11:06:15 -465.866260 46.6891 BFGS: 388 11:06:16 -469.180988 49.7600 BFGS: 389 11:06:18 -472.440906 52.5359 BFGS: 390 11:06:18 -475.637914 54.1308 BFGS: 391 11:06:19 -478.638791 54.8212 BFGS: 392 11:06:20 -481.329244 54.4900 BFGS: 393 11:06:21 -483.738484 53.4216 BFGS: 394 11:06:22 -486.011159 51.7499 BFGS: 395 11:06:22 -488.242324 49.6775 BFGS: 396 11:06:23 -490.461169 47.3485 BFGS: 397 11:06:24 -492.678448 44.5797 BFGS: 398 11:06:26 -494.785862 40.9690 BFGS: 399 11:06:27 -496.592039 37.1279 BFGS: 400 11:06:28 -498.442772 33.5191 BFGS: 401 11:06:29 -500.409314 30.4796 BFGS: 402 11:06:30 -502.437287 28.3577 BFGS: 403 11:06:31 -504.496131 25.6171 BFGS: 404 11:06:33 -506.528439 22.2293 BFGS: 405 11:06:34 -508.456774 21.0012 BFGS: 406 11:06:35 -510.216990 20.8403 BFGS: 407 11:06:36 -511.806559 21.0323 BFGS: 408 11:06:36 -513.157243 21.7710 BFGS: 409 11:06:36 -514.531021 22.4050 BFGS: 410 11:06:36 -515.955407 22.5960 BFGS: 411 11:06:37 -517.389675 25.8355 BFGS: 412 11:06:38 -519.180683 25.0223 BFGS: 413 11:06:39 -520.676091 27.6361 BFGS: 414 11:06:40 -521.412672 26.5525 BFGS: 415 11:06:41 -522.022165 28.6009 BFGS: 416 11:06:42 -522.738500 27.3867 BFGS: 417 11:06:43 -523.526118 27.7503 BFGS: 418 11:06:45 -524.404160 30.0720 BFGS: 419 11:06:45 -525.315166 31.4436 BFGS: 420 11:06:46 -526.592296 33.5725 BFGS: 421 11:06:48 -528.088614 34.9374 BFGS: 422 11:06:49 -529.336649 31.8263 BFGS: 423 11:06:50 -530.119105 35.7504 BFGS: 424 11:06:51 -530.571197 37.1859 BFGS: 425 11:06:52 -531.348010 34.6030 BFGS: 426 11:06:53 -531.999332 27.5787 BFGS: 427 11:06:55 -532.506712 28.9643 BFGS: 428 11:06:55 -533.155823 31.0140 BFGS: 429 11:06:56 -534.466578 31.1167 BFGS: 430 11:06:57 -536.293404 33.6310 BFGS: 431 11:06:58 -538.440177 33.7606 BFGS: 432 11:06:59 -541.256035 32.6883 BFGS: 433 11:07:00 -544.023590 24.7186 BFGS: 434 11:07:02 -546.016991 18.8257 BFGS: 435 11:07:03 -548.110056 14.4406 BFGS: 436 11:07:04 -549.422679 12.4725 BFGS: 437 11:07:04 -550.575073 13.7715 BFGS: 438 11:07:05 -551.715026 14.1458 BFGS: 439 11:07:07 -552.678792 15.6999 BFGS: 440 11:07:08 -553.046928 17.7995 BFGS: 441 11:07:09 -553.201185 18.0141 BFGS: 442 11:07:10 -553.564733 19.6718 BFGS: 443 11:07:12 -553.679487 20.6780 BFGS: 444 11:07:14 -553.792527 21.5672 BFGS: 445 11:07:14 -553.918636 22.5836 BFGS: 446 11:07:15 -554.038152 23.0164 BFGS: 447 11:07:16 -554.169778 23.5657 BFGS: 448 11:07:18 -554.320526 23.4448 BFGS: 449 11:07:19 -554.573579 23.9134 BFGS: 450 11:07:20 -554.984034 23.7762 BFGS: 451 11:07:22 -555.786496 24.6200 BFGS: 452 11:07:23 -556.744302 24.6909 BFGS: 453 11:07:23 -557.731872 25.6138 BFGS: 454 11:07:24 -558.645727 26.7431 BFGS: 455 11:07:25 -559.014390 28.2313 BFGS: 456 11:07:27 -559.526954 27.4957 BFGS: 457 11:07:27 -559.934409 27.7355 BFGS: 458 11:07:28 -560.543615 23.6283 BFGS: 459 11:07:29 -560.991925 21.1796 BFGS: 460 11:07:30 -561.314370 21.3185 BFGS: 461 11:07:32 -561.652217 20.4150 BFGS: 462 11:07:33 -562.202559 17.6029 BFGS: 463 11:07:34 -562.748270 14.8681 BFGS: 464 11:07:36 -563.243339 12.6074 BFGS: 465 11:07:37 -563.676478 12.1877 BFGS: 466 11:07:39 -563.943993 14.3237 BFGS: 467 11:07:40 -564.109913 15.3366 BFGS: 468 11:07:42 -564.255207 15.6036 BFGS: 469 11:07:43 -564.590345 14.8910 BFGS: 470 11:07:44 -564.938045 13.4181 BFGS: 471 11:07:46 -565.357439 12.8866 BFGS: 472 11:07:46 -565.799093 13.9290 BFGS: 473 11:07:48 -566.424120 18.1629 BFGS: 474 11:07:49 -566.745162 18.2188 BFGS: 475 11:07:50 -567.000612 19.8215 BFGS: 476 11:07:51 -567.161111 19.7949 BFGS: 477 11:07:53 -567.268346 21.8952 BFGS: 478 11:07:53 -567.365220 22.9827 BFGS: 479 11:07:54 -567.532375 23.1648 BFGS: 480 11:07:55 -567.744606 22.6169 BFGS: 481 11:07:57 -568.157598 22.8841 BFGS: 482 11:07:58 -568.665907 22.0350 BFGS: 483 11:08:00 -569.204310 22.9917 BFGS: 484 11:08:01 -569.944758 20.9888 BFGS: 485 11:08:02 -570.730315 19.9716 BFGS: 486 11:08:02 -571.330273 16.2333 BFGS: 487 11:08:03 -571.690478 15.9118 BFGS: 488 11:08:05 -571.844380 15.1099 BFGS: 489 11:08:05 -572.008339 15.4897 BFGS: 490 11:08:06 -572.208031 15.3758 BFGS: 491 11:08:07 -572.356257 15.1983 BFGS: 492 11:08:08 -572.430247 14.5156 BFGS: 493 11:08:08 -572.457377 14.1512 BFGS: 494 11:08:10 -572.481052 13.9703 BFGS: 495 11:08:11 -572.493740 13.7924 BFGS: 496 11:08:12 -572.522691 13.7714 BFGS: 497 11:08:13 -572.573614 13.9017 BFGS: 498 11:08:13 -572.715144 13.9646 BFGS: 499 11:08:14 -573.020570 13.9305 BFGS: 500 11:08:16 -573.632955 12.2153 BFGS: 501 11:08:17 -574.451285 12.7433 BFGS: 502 11:08:18 -575.206186 11.9803 BFGS: 503 11:08:19 -575.703854 7.6639 BFGS: 504 11:08:20 -575.918998 5.3103 BFGS: 505 11:08:21 -575.963436 4.4497 BFGS: 506 11:08:22 -575.975921 4.5982 BFGS: 507 11:08:23 -575.981915 4.5554 BFGS: 508 11:08:24 -575.985261 4.4621 BFGS: 509 11:08:25 -575.986833 4.3800 BFGS: 510 11:08:26 -575.987881 4.3063 BFGS: 511 11:08:27 -575.988402 4.2822 BFGS: 512 11:08:29 -575.989060 4.2587 BFGS: 513 11:08:29 -575.989572 4.2589 BFGS: 514 11:08:31 -575.991481 4.2680 BFGS: 515 11:08:32 -575.994882 4.2887 BFGS: 516 11:08:34 -576.006574 4.3251 BFGS: 517 11:08:34 -576.030456 4.3438 BFGS: 518 11:08:36 -576.090010 4.2043 BFGS: 519 11:08:37 -576.170875 3.6469 BFGS: 520 11:08:39 -576.233556 2.6289 BFGS: 521 11:08:40 -576.259748 1.9036 BFGS: 522 11:08:40 -576.264747 1.8860 BFGS: 523 11:08:42 -576.265563 1.8255 BFGS: 524 11:08:43 -576.266083 1.8771 BFGS: 525 11:08:45 -576.266257 1.9161 BFGS: 526 11:08:46 -576.266384 2.0145 BFGS: 527 11:08:47 -576.266406 2.0146 BFGS: 528 11:08:48 -576.266479 2.0160 BFGS: 529 11:08:49 -576.266541 2.0116 BFGS: 530 11:08:50 -576.266951 1.9646 BFGS: 531 11:08:52 -576.267776 1.9267 BFGS: 532 11:08:52 -576.270609 1.8246 BFGS: 533 11:08:53 -576.277219 1.8353 BFGS: 534 11:08:54 -576.294905 1.9241 BFGS: 535 11:08:55 -576.337441 2.1022 BFGS: 536 11:08:56 -576.428322 2.3676 BFGS: 537 11:08:56 -576.524329 2.4951 BFGS: 538 11:08:57 -576.573125 1.4244 BFGS: 539 11:08:58 -576.589735 1.3729 BFGS: 540 11:08:59 -576.592373 1.3695 BFGS: 541 11:09:00 -576.594503 1.4034 BFGS: 542 11:09:01 -576.599329 1.3506 BFGS: 543 11:09:03 -576.603369 1.3421 BFGS: 544 11:09:04 -576.608658 1.3384 BFGS: 545 11:09:05 -576.610748 1.3836 BFGS: 546 11:09:06 -576.611877 1.2779 BFGS: 547 11:09:06 -576.612013 1.2635 BFGS: 548 11:09:07 -576.612166 1.2225 BFGS: 549 11:09:08 -576.612226 1.2114 BFGS: 550 11:09:09 -576.612498 1.1727 BFGS: 551 11:09:10 -576.613107 1.1256 BFGS: 552 11:09:10 -576.614833 1.0415 BFGS: 553 11:09:11 -576.618984 0.9642 BFGS: 554 11:09:13 -576.627725 1.0600 BFGS: 555 11:09:15 -576.641941 1.1245 BFGS: 556 11:09:16 -576.654099 0.9006 BFGS: 557 11:09:17 -576.658980 0.5543 BFGS: 558 11:09:17 -576.659882 0.6061 BFGS: 559 11:09:18 -576.659915 0.6208 BFGS: 560 11:09:19 -576.659923 0.6183 BFGS: 561 11:09:21 -576.659927 0.6128 BFGS: 562 11:09:22 -576.659927 0.6119 BFGS: 563 11:09:23 -576.659928 0.6098 BFGS: 564 11:09:24 -576.659928 0.6098 BFGS: 565 11:09:25 -576.659938 0.6084 BFGS: 566 11:09:26 -576.660658 0.5364 BFGS: 567 11:09:27 -576.661770 0.5118 BFGS: 568 11:09:29 -576.664948 0.7003 BFGS: 569 11:09:31 -576.670147 0.8743 BFGS: 570 11:09:31 -576.675990 0.7253 BFGS: 571 11:09:32 -576.680155 0.3092 BFGS: 572 11:09:33 -576.680798 0.0709 BFGS: 573 11:09:34 -576.680915 0.0266 BFGS: 574 11:09:35 -576.680928 0.0038 BFGS: 575 11:09:36 -576.680928 0.0006 BFGS: 576 11:09:38 -576.680928 0.0001 BFGS: 577 11:09:38 -576.680928 0.0000 BFGS: 578 11:09:40 -576.680928 0.0000 BFGS: 579 11:09:41 -576.680928 0.0000 BFGS: 580 11:09:42 -576.680928 0.0000 BFGS: 581 11:09:44 -576.680928 0.0000 BFGS: 582 11:09:45 -576.680928 0.0000 BFGS: 583 11:09:46 -576.680928 0.0000 Minimization converged after 583 steps. Maximum force component: 6.72044151491663e-09 eV/Angstrom Maximum stress component: 4.4423350944678724e-10 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 = [[0.17912095 0.05921529 0.58601662] [0.82087905 0.55921529 0.41398338] [0.12504715 0.07175108 0.20192245] [0.87495285 0.57175108 0.79807755] [0.65395457 0.37713075 0.7838872 ] [0.34604543 0.87713075 0.2161128 ] [0.13564965 0.39515254 0.03040068] [0.86435035 0.89515254 0.96959932] [0.05099956 0.20110218 0.92652914] [0.94900044 0.70110218 0.07347086] [0.93995307 0.05233384 0.11613073] [0.06004693 0.55233384 0.88386927] [0.33618001 0.37540664 0.80981898] [0.66381999 0.87540664 0.19018102] [0.57021122 0.37460761 0.11376119] [0.42978878 0.87460761 0.88623881]] cellpar = Cell([[2.1957348657813176, -1.466876584174838e-17, 0.5007015701889589], [-2.0007608706981048e-17, 1.7692522523586478, 3.8702185097454705e-17], [1.1785971214803954, 3.956018903640462e-17, 3.2250691338526485]]) forces = [[-2.29088922e-09 -4.91816142e-10 -2.83421791e-09] [ 2.29088922e-09 -4.91816142e-10 2.83421791e-09] [ 1.16671588e-09 -2.09571209e-10 -2.13882866e-09] [-1.16671588e-09 -2.09571209e-10 2.13882866e-09] [-5.55811060e-10 1.70583536e-09 -3.22724471e-10] [ 5.55811060e-10 1.70583536e-09 3.22724471e-10] [ 1.67454683e-09 8.19553864e-10 8.08254396e-10] [-1.67454683e-09 8.19553864e-10 -8.08254396e-10] [-6.69431688e-10 1.50281653e-09 -2.18268342e-09] [ 6.69431688e-10 1.50281653e-09 2.18268342e-09] [ 1.75041805e-09 -2.97914256e-09 2.41631731e-10] [-1.75041805e-09 -2.97914256e-09 -2.41631731e-10] [-7.53327171e-10 -1.45640339e-09 -3.92668376e-10] [ 7.53327171e-10 -1.45640339e-09 3.92668376e-10] [-3.13396139e-10 1.10875460e-09 -6.72044151e-09] [ 3.13396139e-10 1.10875460e-09 6.72044151e-09]] stress = [-2.51426602e-10 -1.65181093e-10 -3.20315552e-10 -7.15646570e-27 -4.44233509e-10 -4.36691556e-27] energy per atom = -36.042558011910884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0