element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_oC32_36_a_2a2b_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.9975', '1.2304293', '1.090371', '0.85101266', '0.70369762', '0.86233073', '0.036965882', '0.73174712', '0.57509536', '0.76352983', '0.92591235', '0.36219755', '0.1843579', '0.95128736', '0.83112846', '0.9446616', '0.68802203'] Parameter values for parameter set 1: ['6.4412', '1.0472272', '0.91909893', '0.15782677', '0.29620694', '0.26337237', '0.46394589', '0.21136896', '0.9308752', '0.2959247', '0.076207908', '0.84404595', '0.054063745', '0.28869512', '0.37149701', '0.88547934', '0.067536907'] Parameter values for parameter set 2: ['6.2619', '1.080359', '1.0011338', '0.15359558', '0.28826404', '0.18289626', '0.94094948', '0.26822415', '0.43822572', '0.27656736', '0.070414758', '0.36746405', '0.86524927', '0.054922771', '0.83972113', '0.049897853', '0.28960023'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.85101266 0.70369762] [0. 0.86233073 0.03696588] [0. 0.73174712 0.57509536] [0.36219755 0.1843579 0.95128736] [0.83112846 0.9446616 0.68802203] [0. 0.76352983 0.92591235]] spacegroup = 36 cell = [[5.9975, 0, 0], [0, 7.3795, 0], [0, 0, 6.5395]] ========================================= Step Time Energy fmax BFGS: 0 18:39:32 -146.566063 7.6245 BFGS: 1 18:39:32 -149.451065 16.2703 BFGS: 2 18:39:33 -148.222252 11.8354 BFGS: 3 18:39:33 -145.454314 35.7880 BFGS: 4 18:39:34 -149.393399 9.7470 BFGS: 5 18:39:35 -149.473211 14.0417 BFGS: 6 18:39:35 -148.837207 17.4929 BFGS: 7 18:39:35 -150.414819 6.1501 BFGS: 8 18:39:35 -148.423535 15.9247 BFGS: 9 18:39:36 -150.883081 2.6749 BFGS: 10 18:39:36 -150.975176 0.9778 BFGS: 11 18:39:37 -151.031630 0.9452 BFGS: 12 18:39:37 -151.103925 1.7766 BFGS: 13 18:39:37 -151.291783 2.9854 BFGS: 14 18:39:37 -151.472249 4.3789 BFGS: 15 18:39:38 -151.653969 5.7059 BFGS: 16 18:39:38 -151.829331 6.9669 BFGS: 17 18:39:38 -151.998928 8.1098 BFGS: 18 18:39:39 -152.162786 9.0737 BFGS: 19 18:39:39 -152.321447 9.8118 BFGS: 20 18:39:39 -152.475687 10.3036 BFGS: 21 18:39:39 -152.622577 10.5789 BFGS: 22 18:39:39 -152.758763 10.6819 BFGS: 23 18:39:40 -152.890823 10.6634 BFGS: 24 18:39:41 -153.027558 10.5812 BFGS: 25 18:39:41 -153.176591 11.0427 BFGS: 26 18:39:42 -153.342181 11.6568 BFGS: 27 18:39:42 -153.522872 12.2235 BFGS: 28 18:39:43 -153.717044 12.7526 BFGS: 29 18:39:44 -153.921189 13.2549 BFGS: 30 18:39:44 -154.131401 13.7258 BFGS: 31 18:39:45 -154.337432 14.1859 BFGS: 32 18:39:46 -154.547525 14.6086 BFGS: 33 18:39:46 -154.771688 14.9999 BFGS: 34 18:39:47 -155.017472 15.3633 BFGS: 35 18:39:47 -155.292528 15.6996 BFGS: 36 18:39:48 -155.609501 16.0034 BFGS: 37 18:39:49 -155.990555 16.2653 BFGS: 38 18:39:50 -156.466476 16.4767 BFGS: 39 18:39:50 -157.054201 16.6413 BFGS: 40 18:39:50 -157.755353 16.7626 BFGS: 41 18:39:51 -158.532152 16.8776 BFGS: 42 18:39:52 -159.368464 16.9834 BFGS: 43 18:39:52 -160.428671 17.0047 BFGS: 44 18:39:53 -161.783186 16.9744 BFGS: 45 18:39:54 -163.464646 16.9358 BFGS: 46 18:39:54 -165.532122 16.8944 BFGS: 47 18:39:55 -167.956409 16.8587 BFGS: 48 18:39:55 -170.599621 16.8471 BFGS: 49 18:39:56 -173.188418 16.8954 BFGS: 50 18:39:56 -175.471464 17.0096 BFGS: 51 18:39:57 -177.397914 17.1548 BFGS: 52 18:39:58 -179.392917 17.2964 BFGS: 53 18:39:59 -181.475366 17.4286 BFGS: 54 18:39:59 -183.564048 19.9014 BFGS: 55 18:40:00 -186.099377 22.8295 BFGS: 56 18:40:01 -188.669087 30.1464 BFGS: 57 18:40:01 -191.877694 33.1158 BFGS: 58 18:40:02 -194.967083 38.4416 BFGS: 59 18:40:03 -197.354827 46.8571 BFGS: 60 18:40:03 -199.441913 50.8771 BFGS: 61 18:40:04 -201.405284 54.2170 BFGS: 62 18:40:04 -203.185287 55.8951 BFGS: 63 18:40:05 -205.386162 58.9660 BFGS: 64 18:40:05 -207.463667 61.2633 BFGS: 65 18:40:06 -209.857373 61.8513 BFGS: 66 18:40:06 -212.246831 62.2322 BFGS: 67 18:40:07 -214.599601 62.3611 BFGS: 68 18:40:08 -216.874049 62.3630 BFGS: 69 18:40:08 -219.012986 62.2663 BFGS: 70 18:40:09 -220.985637 62.1141 BFGS: 71 18:40:10 -222.787141 62.0187 BFGS: 72 18:40:11 -224.430394 61.9941 BFGS: 73 18:40:12 -225.957954 62.0683 BFGS: 74 18:40:12 -227.402543 62.2536 BFGS: 75 18:40:13 -228.808620 62.5447 BFGS: 76 18:40:14 -230.281252 62.8888 BFGS: 77 18:40:15 -231.755021 61.9141 BFGS: 78 18:40:16 -233.228168 61.1686 BFGS: 79 18:40:17 -234.585002 60.2439 BFGS: 80 18:40:18 -235.896688 59.5984 BFGS: 81 18:40:18 -237.155799 58.9719 BFGS: 82 18:40:19 -238.396317 58.5284 BFGS: 83 18:40:20 -239.606372 58.1051 BFGS: 84 18:40:21 -240.797447 57.8241 BFGS: 85 18:40:22 -241.950234 57.5257 BFGS: 86 18:40:22 -243.080522 57.3665 BFGS: 87 18:40:23 -244.186814 57.0569 BFGS: 88 18:40:23 -245.332430 56.8768 BFGS: 89 18:40:24 -246.469689 56.1996 BFGS: 90 18:40:25 -247.680085 55.8821 BFGS: 91 18:40:25 -248.843225 54.7369 BFGS: 92 18:40:26 -250.102024 54.2129 BFGS: 93 18:40:27 -251.315115 52.9237 BFGS: 94 18:40:28 -252.581128 51.9431 BFGS: 95 18:40:29 -253.820863 50.6169 BFGS: 96 18:40:30 -255.062432 49.3874 BFGS: 97 18:40:30 -256.273785 48.0582 BFGS: 98 18:40:31 -257.461055 46.7872 BFGS: 99 18:40:32 -258.614488 45.5186 BFGS: 100 18:40:33 -259.737844 44.2865 BFGS: 101 18:40:34 -260.825636 43.7363 BFGS: 102 18:40:35 -261.883128 43.2772 BFGS: 103 18:40:36 -262.912814 42.8060 BFGS: 104 18:40:36 -263.917659 42.3182 BFGS: 105 18:40:37 -264.900293 41.8148 BFGS: 106 18:40:38 -265.863484 41.2931 BFGS: 107 18:40:39 -266.809746 40.7510 BFGS: 108 18:40:40 -267.741395 40.1851 BFGS: 109 18:40:42 -268.660403 39.5917 BFGS: 110 18:40:43 -269.568368 38.9666 BFGS: 111 18:40:44 -270.466457 38.3128 BFGS: 112 18:40:45 -271.356477 37.6091 BFGS: 113 18:40:46 -272.237018 36.8569 BFGS: 114 18:40:47 -273.107406 36.0533 BFGS: 115 18:40:48 -273.969179 35.1754 BFGS: 116 18:40:49 -274.816491 34.2499 BFGS: 117 18:40:49 -275.648194 33.2572 BFGS: 118 18:40:50 -276.461637 32.1970 BFGS: 119 18:40:52 -277.254273 31.0627 BFGS: 120 18:40:53 -278.023417 29.8528 BFGS: 121 18:40:53 -278.766639 28.5650 BFGS: 122 18:40:54 -279.482060 27.1965 BFGS: 123 18:40:56 -280.167377 25.7663 BFGS: 124 18:40:57 -280.823943 24.2481 BFGS: 125 18:40:57 -281.451195 22.6705 BFGS: 126 18:40:57 -282.051743 21.0494 BFGS: 127 18:40:58 -282.630540 20.1054 BFGS: 128 18:40:59 -283.196537 19.2089 BFGS: 129 18:40:59 -283.765832 18.3739 BFGS: 130 18:41:00 -284.368588 17.6485 BFGS: 131 18:41:01 -285.105646 17.1700 BFGS: 132 18:41:02 -285.747251 16.8523 BFGS: 133 18:41:03 -286.602666 15.6714 BFGS: 134 18:41:04 -287.466880 14.3367 BFGS: 135 18:41:05 -288.297091 15.7232 BFGS: 136 18:41:06 -289.194527 18.3001 BFGS: 137 18:41:07 -290.044948 22.0914 BFGS: 138 18:41:08 -290.944964 27.2923 BFGS: 139 18:41:09 -291.581729 33.1887 BFGS: 140 18:41:10 -291.815127 35.6944 BFGS: 141 18:41:11 -292.053584 37.6538 BFGS: 142 18:41:11 -292.382287 36.5848 BFGS: 143 18:41:12 -292.790052 37.2936 BFGS: 144 18:41:13 -293.134922 36.2077 BFGS: 145 18:41:14 -293.369192 36.0848 BFGS: 146 18:41:15 -293.581871 35.7104 BFGS: 147 18:41:16 -293.786858 35.6330 BFGS: 148 18:41:16 -293.988249 35.3890 BFGS: 149 18:41:17 -294.189921 35.2918 BFGS: 150 18:41:17 -294.391787 35.0907 BFGS: 151 18:41:19 -294.595914 34.9575 BFGS: 152 18:41:19 -294.801615 34.7565 BFGS: 153 18:41:20 -295.010097 34.5768 BFGS: 154 18:41:21 -295.219509 34.3689 BFGS: 155 18:41:22 -295.432231 34.1613 BFGS: 156 18:41:23 -295.647456 33.9214 BFGS: 157 18:41:23 -295.864699 33.6897 BFGS: 158 18:41:25 -296.084847 33.4276 BFGS: 159 18:41:25 -296.308248 33.1647 BFGS: 160 18:41:25 -296.534626 32.8879 BFGS: 161 18:41:26 -296.765947 32.5907 BFGS: 162 18:41:27 -297.000099 32.2845 BFGS: 163 18:41:28 -297.238357 31.9748 BFGS: 164 18:41:28 -297.480750 31.6415 BFGS: 165 18:41:29 -297.725049 31.3285 BFGS: 166 18:41:30 -297.974357 30.9767 BFGS: 167 18:41:31 -298.226549 30.6338 BFGS: 168 18:41:31 -298.483631 30.2521 BFGS: 169 18:41:32 -298.746388 29.9049 BFGS: 170 18:41:33 -299.008036 29.9196 BFGS: 171 18:41:34 -299.267438 29.8992 BFGS: 172 18:41:35 -299.523449 29.8570 BFGS: 173 18:41:36 -299.778124 29.7804 BFGS: 174 18:41:37 -300.029355 29.6785 BFGS: 175 18:41:38 -300.280068 29.5507 BFGS: 176 18:41:39 -300.527132 29.3843 BFGS: 177 18:41:40 -300.773930 29.2106 BFGS: 178 18:41:41 -301.017606 28.9790 BFGS: 179 18:41:42 -301.260492 28.7540 BFGS: 180 18:41:43 -301.501260 28.4608 BFGS: 181 18:41:43 -301.740634 28.1782 BFGS: 182 18:41:44 -301.978465 27.8240 BFGS: 183 18:41:45 -302.214418 27.4820 BFGS: 184 18:41:46 -302.448944 27.0649 BFGS: 185 18:41:47 -302.681097 26.6636 BFGS: 186 18:41:48 -302.911630 26.1804 BFGS: 187 18:41:48 -303.139165 25.7214 BFGS: 188 18:41:48 -303.364659 25.1680 BFGS: 189 18:41:49 -303.586337 24.6547 BFGS: 190 18:41:50 -303.805683 24.0274 BFGS: 191 18:41:51 -304.019749 23.4713 BFGS: 192 18:41:51 -304.230590 22.7717 BFGS: 193 18:41:51 -304.435672 22.1567 BFGS: 194 18:41:52 -304.636209 21.4023 BFGS: 195 18:41:53 -304.830575 20.7192 BFGS: 196 18:41:54 -305.019419 19.9223 BFGS: 197 18:41:54 -305.201879 19.1735 BFGS: 198 18:41:55 -305.378372 18.3373 BFGS: 199 18:41:56 -305.548503 17.5306 BFGS: 200 18:41:57 -305.712506 16.6625 BFGS: 201 18:41:58 -305.870911 15.8168 BFGS: 202 18:41:58 -306.024361 14.9178 BFGS: 203 18:41:59 -306.172230 14.0549 BFGS: 204 18:42:00 -306.308300 13.2041 BFGS: 205 18:42:01 -306.440478 12.4072 BFGS: 206 18:42:02 -306.565937 11.6221 BFGS: 207 18:42:02 -306.690400 10.9000 BFGS: 208 18:42:03 -306.811721 10.1959 BFGS: 209 18:42:03 -306.934540 9.5548 BFGS: 210 18:42:03 -307.057065 8.9367 BFGS: 211 18:42:04 -307.182662 8.3752 BFGS: 212 18:42:04 -307.309749 8.2125 BFGS: 213 18:42:04 -307.440231 8.1227 BFGS: 214 18:42:05 -307.573111 8.0704 BFGS: 215 18:42:06 -307.709191 8.0419 BFGS: 216 18:42:07 -307.847944 8.0375 BFGS: 217 18:42:08 -307.989479 8.0505 BFGS: 218 18:42:09 -308.133423 8.0787 BFGS: 219 18:42:10 -308.279589 8.1188 BFGS: 220 18:42:10 -308.427667 8.1686 BFGS: 221 18:42:11 -308.577362 8.2264 BFGS: 222 18:42:12 -308.728655 8.2940 BFGS: 223 18:42:12 -308.879601 8.3966 BFGS: 224 18:42:14 -309.032112 8.4988 BFGS: 225 18:42:14 -309.187592 8.5685 BFGS: 226 18:42:15 -309.351731 8.5562 BFGS: 227 18:42:16 -309.528356 8.4618 BFGS: 228 18:42:17 -309.716962 8.3267 BFGS: 229 18:42:18 -309.917919 8.1636 BFGS: 230 18:42:19 -310.131579 7.9812 BFGS: 231 18:42:20 -310.358552 7.7705 BFGS: 232 18:42:20 -310.596347 7.5689 BFGS: 233 18:42:21 -310.846457 7.3516 BFGS: 234 18:42:21 -311.110330 7.0912 BFGS: 235 18:42:22 -311.376545 6.8520 BFGS: 236 18:42:23 -311.653626 6.5649 BFGS: 237 18:42:23 -311.931433 6.6986 BFGS: 238 18:42:24 -312.212604 7.2291 BFGS: 239 18:42:25 -312.491435 7.7726 BFGS: 240 18:42:25 -312.770422 8.3361 BFGS: 241 18:42:26 -313.044916 8.9012 BFGS: 242 18:42:27 -313.318271 9.4787 BFGS: 243 18:42:28 -313.586193 10.0495 BFGS: 244 18:42:29 -313.853109 10.6302 BFGS: 245 18:42:29 -314.114310 11.1985 BFGS: 246 18:42:30 -314.375590 11.7793 BFGS: 247 18:42:31 -314.630930 12.3424 BFGS: 248 18:42:32 -314.888078 12.9245 BFGS: 249 18:42:32 -315.138894 13.4824 BFGS: 250 18:42:33 -315.395944 14.0821 BFGS: 251 18:42:34 -315.642609 14.6353 BFGS: 252 18:42:34 -315.897182 15.2366 BFGS: 253 18:42:34 -316.141863 15.7904 BFGS: 254 18:42:35 -316.394536 16.3922 BFGS: 255 18:42:36 -316.638707 16.9505 BFGS: 256 18:42:37 -316.889595 17.5473 BFGS: 257 18:42:38 -317.134280 18.3470 BFGS: 258 18:42:39 -317.383922 19.2721 BFGS: 259 18:42:40 -317.629566 20.2493 BFGS: 260 18:42:41 -317.875997 21.1898 BFGS: 261 18:42:42 -318.123589 22.1744 BFGS: 262 18:42:43 -318.371558 23.1375 BFGS: 263 18:42:44 -318.620595 24.1222 BFGS: 264 18:42:44 -318.862748 25.0580 BFGS: 265 18:42:45 -319.115384 26.0361 BFGS: 266 18:42:45 -319.362203 26.9792 BFGS: 267 18:42:46 -319.616016 27.9357 BFGS: 268 18:42:47 -319.866484 28.8561 BFGS: 269 18:42:48 -320.122371 29.7761 BFGS: 270 18:42:49 -320.376642 30.6570 BFGS: 271 18:42:50 -320.635692 31.5280 BFGS: 272 18:42:51 -320.894355 32.3559 BFGS: 273 18:42:52 -321.157713 33.1667 BFGS: 274 18:42:52 -321.421587 33.9311 BFGS: 275 18:42:53 -321.690389 34.6735 BFGS: 276 18:42:53 -321.960344 35.3671 BFGS: 277 18:42:54 -322.235593 36.0361 BFGS: 278 18:42:55 -322.512678 36.6554 BFGS: 279 18:42:55 -322.792480 37.2517 BFGS: 280 18:42:56 -323.077382 37.7973 BFGS: 281 18:42:57 -323.365134 38.3195 BFGS: 282 18:42:57 -323.660854 38.7998 BFGS: 283 18:42:58 -323.953130 39.2508 BFGS: 284 18:42:59 -324.253527 39.6859 BFGS: 285 18:42:59 -324.551765 40.0883 BFGS: 286 18:43:00 -324.853673 40.4835 BFGS: 287 18:43:01 -325.276915 41.3398 BFGS: 288 18:43:01 -325.828448 41.3324 BFGS: 289 18:43:01 -326.388891 41.4269 BFGS: 290 18:43:01 -327.056274 41.5387 BFGS: 291 18:43:02 -327.914380 41.5230 BFGS: 292 18:43:03 -329.004857 41.3801 BFGS: 293 18:43:04 -330.336540 41.0988 BFGS: 294 18:43:05 -331.847342 40.7695 BFGS: 295 18:43:05 -333.499542 40.6358 BFGS: 296 18:43:06 -334.688280 40.5400 BFGS: 297 18:43:06 -335.492317 41.5289 BFGS: 298 18:43:07 -335.935503 44.3309 BFGS: 299 18:43:07 -336.629440 43.8431 BFGS: 300 18:43:08 -337.646483 44.7957 BFGS: 301 18:43:08 -340.636537 43.0948 BFGS: 302 18:43:09 -344.522901 37.7121 BFGS: 303 18:43:09 -347.054151 33.6254 BFGS: 304 18:43:10 -348.751478 27.1533 BFGS: 305 18:43:10 -350.672154 22.6387 BFGS: 306 18:43:11 -352.376690 13.4418 BFGS: 307 18:43:12 -352.748583 11.5668 BFGS: 308 18:43:13 -353.026390 11.5320 BFGS: 309 18:43:14 -353.297384 12.6658 BFGS: 310 18:43:14 -353.448819 14.2202 BFGS: 311 18:43:14 -353.558872 13.7172 BFGS: 312 18:43:15 -353.620470 13.2929 BFGS: 313 18:43:15 -353.679275 12.6163 BFGS: 314 18:43:15 -353.710550 12.1283 BFGS: 315 18:43:16 -353.767618 11.2626 BFGS: 316 18:43:16 -353.856074 10.3104 BFGS: 317 18:43:17 -354.107118 8.3157 BFGS: 318 18:43:18 -354.495156 6.5796 BFGS: 319 18:43:19 -355.019913 5.7566 BFGS: 320 18:43:19 -355.422125 6.2919 BFGS: 321 18:43:20 -355.709586 6.6817 BFGS: 322 18:43:20 -355.966284 7.1349 BFGS: 323 18:43:21 -356.256171 7.0077 BFGS: 324 18:43:22 -356.567896 6.5203 BFGS: 325 18:43:22 -356.899668 5.6951 BFGS: 326 18:43:23 -357.235564 5.3913 BFGS: 327 18:43:23 -357.570456 5.2820 BFGS: 328 18:43:25 -357.897404 5.2991 BFGS: 329 18:43:26 -358.211969 5.4101 BFGS: 330 18:43:26 -358.511374 5.5146 BFGS: 331 18:43:27 -358.795318 5.6188 BFGS: 332 18:43:28 -359.056839 5.7528 BFGS: 333 18:43:28 -359.306218 5.8839 BFGS: 334 18:43:29 -359.534224 6.2112 BFGS: 335 18:43:30 -359.753185 7.3208 BFGS: 336 18:43:31 -359.952766 8.0781 BFGS: 337 18:43:31 -360.147775 9.1530 BFGS: 338 18:43:32 -360.329685 9.8896 BFGS: 339 18:43:33 -360.507794 10.7656 BFGS: 340 18:43:34 -360.680568 11.4887 BFGS: 341 18:43:35 -360.852310 12.2376 BFGS: 342 18:43:36 -361.023769 12.9313 BFGS: 343 18:43:36 -361.196883 13.6423 BFGS: 344 18:43:37 -361.370304 14.4425 BFGS: 345 18:43:38 -361.543770 15.3986 BFGS: 346 18:43:40 -361.727058 16.0698 BFGS: 347 18:43:40 -361.926728 16.7077 BFGS: 348 18:43:41 -362.152651 17.4062 BFGS: 349 18:43:42 -362.380348 18.0540 BFGS: 350 18:43:44 -362.631511 18.7561 BFGS: 351 18:43:44 -362.887526 19.3488 BFGS: 352 18:43:45 -363.181562 20.0871 BFGS: 353 18:43:46 -363.504017 22.5694 BFGS: 354 18:43:46 -363.828677 23.0876 BFGS: 355 18:43:47 -364.172393 23.6629 BFGS: 356 18:43:48 -364.539494 24.2151 BFGS: 357 18:43:49 -364.929737 24.7488 BFGS: 358 18:43:50 -365.343941 25.2664 BFGS: 359 18:43:51 -365.782408 25.7726 BFGS: 360 18:43:52 -366.245385 26.2680 BFGS: 361 18:43:52 -366.733125 26.7574 BFGS: 362 18:43:53 -367.245835 27.2439 BFGS: 363 18:43:54 -367.783823 27.7312 BFGS: 364 18:43:55 -368.347529 28.2224 BFGS: 365 18:43:56 -368.937611 28.7207 BFGS: 366 18:43:57 -369.554991 29.2288 BFGS: 367 18:43:58 -370.200907 29.7493 BFGS: 368 18:43:59 -370.876956 30.2842 BFGS: 369 18:44:00 -371.585129 30.8356 BFGS: 370 18:44:01 -372.327843 31.4051 BFGS: 371 18:44:02 -373.107965 31.9941 BFGS: 372 18:44:04 -373.928822 32.6038 BFGS: 373 18:44:05 -374.794595 33.2287 BFGS: 374 18:44:05 -375.710178 33.8889 BFGS: 375 18:44:05 -376.678714 34.5596 BFGS: 376 18:44:06 -377.705363 35.2607 BFGS: 377 18:44:07 -378.793839 35.9715 BFGS: 378 18:44:07 -379.948436 36.7131 BFGS: 379 18:44:08 -381.170884 37.4520 BFGS: 380 18:44:09 -382.464067 38.2282 BFGS: 381 18:44:10 -383.817382 38.9635 BFGS: 382 18:44:11 -385.225111 39.7653 BFGS: 383 18:44:11 -386.661354 40.4092 BFGS: 384 18:44:12 -388.109808 41.3821 BFGS: 385 18:44:12 -389.552331 42.2257 BFGS: 386 18:44:13 -390.977024 42.9793 BFGS: 387 18:44:14 -392.389993 43.6266 BFGS: 388 18:44:15 -393.806892 44.1583 BFGS: 389 18:44:15 -395.242747 44.5613 BFGS: 390 18:44:16 -396.712075 44.8366 BFGS: 391 18:44:17 -398.221668 44.9655 BFGS: 392 18:44:18 -399.781578 44.9573 BFGS: 393 18:44:19 -401.384694 44.7522 BFGS: 394 18:44:19 -403.048146 44.4156 BFGS: 395 18:44:20 -404.727691 43.7676 BFGS: 396 18:44:21 -406.484037 43.0343 BFGS: 397 18:44:23 -408.207194 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8.0030 BFGS: 1968 19:05:49 -528.066719 8.0062 BFGS: 1969 19:05:49 -528.071412 8.0085 BFGS: 1970 19:05:51 -528.076098 8.0109 BFGS: 1971 19:05:51 -528.080703 8.0127 BFGS: 1972 19:05:52 -528.085412 8.0154 BFGS: 1973 19:05:53 -528.090125 8.0181 BFGS: 1974 19:05:53 -528.094784 8.0201 BFGS: 1975 19:05:53 -528.099468 8.0224 BFGS: 1976 19:05:54 -528.104084 8.0244 BFGS: 1977 19:05:54 -528.108817 8.0270 BFGS: 1978 19:05:55 -528.113552 8.0296 BFGS: 1979 19:05:56 -528.118238 8.0319 BFGS: 1980 19:05:58 -528.122923 8.0341 BFGS: 1981 19:05:59 -528.127646 8.0367 BFGS: 1982 19:05:59 -528.132361 8.0391 BFGS: 1983 19:05:59 -528.137083 8.0416 BFGS: 1984 19:06:00 -528.141806 8.0440 BFGS: 1985 19:06:01 -528.146532 8.0465 BFGS: 1986 19:06:01 -528.151260 8.0489 BFGS: 1987 19:06:02 -528.155991 8.0514 BFGS: 1988 19:06:02 -528.160724 8.0538 BFGS: 1989 19:06:03 -528.165460 8.0562 BFGS: 1990 19:06:03 -528.170198 8.0587 BFGS: 1991 19:06:03 -528.174939 8.0611 BFGS: 1992 19:06:04 -528.179682 8.0635 BFGS: 1993 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BFGS: 5994 20:10:39 -962.714871 9.7029 BFGS: 5995 20:10:40 -962.745720 8.2829 BFGS: 5996 20:10:43 -962.764061 7.9055 BFGS: 5997 20:10:43 -962.768235 9.9338 BFGS: 5998 20:10:44 -962.774441 9.0420 BFGS: 5999 20:10:45 -962.776370 10.1050 BFGS: 6000 20:10:46 -962.777739 9.9161 BFGS: 6001 20:10:48 -962.779760 9.6174 BFGS: 6002 20:10:49 -962.780421 9.6206 BFGS: 6003 20:10:51 -962.781056 9.6495 BFGS: 6004 20:10:51 -962.781250 9.6430 BFGS: 6005 20:10:53 -962.781414 9.6109 BFGS: 6006 20:10:54 -962.781479 9.5920 BFGS: 6007 20:10:55 -962.781513 9.5863 BFGS: 6008 20:10:56 -962.781527 9.5897 BFGS: 6009 20:10:58 -962.781533 9.5961 BFGS: 6010 20:10:59 -962.781535 9.5992 BFGS: 6011 20:11:00 -962.781538 9.6057 BFGS: 6012 20:11:01 -962.781541 9.6086 BFGS: 6013 20:11:04 -962.781553 9.6168 BFGS: 6014 20:11:05 -962.781579 9.6263 BFGS: 6015 20:11:07 -962.781652 9.6407 BFGS: 6016 20:11:07 -962.781836 9.6601 BFGS: 6017 20:11:08 -962.782322 9.6870 BFGS: 6018 20:11:08 -962.783586 9.7227 BFGS: 6019 20:11:09 -962.786890 9.7670 BFGS: 6020 20:11:10 -962.795485 9.8126 BFGS: 6021 20:11:11 -962.817738 9.8298 BFGS: 6022 20:11:13 -962.874422 9.7247 BFGS: 6023 20:11:13 -963.012977 11.4226 BFGS: 6024 20:11:15 -963.317250 15.2158 BFGS: 6025 20:11:15 -963.677997 16.4306 BFGS: 6026 20:11:16 -964.079565 15.3755 BFGS: 6027 20:11:17 -964.494523 12.3130 BFGS: 6028 20:11:18 -964.832396 7.0143 BFGS: 6029 20:11:19 -964.911782 4.1271 BFGS: 6030 20:11:20 -964.915342 4.1257 BFGS: 6031 20:11:21 -964.915977 4.1543 BFGS: 6032 20:11:23 -964.916026 4.1595 BFGS: 6033 20:11:24 -964.916152 4.1752 BFGS: 6034 20:11:26 -964.916231 4.1771 BFGS: 6035 20:11:27 -964.916587 4.1792 BFGS: 6036 20:11:29 -964.917320 4.1856 BFGS: 6037 20:11:30 -964.919400 4.1645 BFGS: 6038 20:11:32 -964.923945 4.2943 BFGS: 6039 20:11:33 -964.938878 4.9550 BFGS: 6040 20:11:34 -964.974945 6.0812 BFGS: 6041 20:11:36 -965.070439 8.1606 BFGS: 6042 20:11:38 -965.233131 10.2613 BFGS: 6043 20:11:39 -965.428824 11.8202 BFGS: 6044 20:11:40 -965.652589 13.0544 BFGS: 6045 20:11:42 -965.894985 14.0560 BFGS: 6046 20:11:43 -966.149946 14.9359 BFGS: 6047 20:11:45 -966.411647 15.6825 BFGS: 6048 20:11:46 -966.679501 16.3845 BFGS: 6049 20:11:48 -966.949406 17.0504 BFGS: 6050 20:11:49 -967.219782 17.7101 BFGS: 6051 20:11:50 -967.488781 18.3730 BFGS: 6052 20:11:51 -967.755120 19.0309 BFGS: 6053 20:11:53 -968.014884 19.6870 BFGS: 6054 20:11:54 -968.279193 20.3567 BFGS: 6055 20:11:56 -968.550282 21.0370 BFGS: 6056 20:11:58 -968.835180 21.7018 BFGS: 6057 20:11:59 -969.136002 22.3187 BFGS: 6058 20:12:01 -969.449058 22.9494 BFGS: 6059 20:12:02 -969.784250 23.5553 BFGS: 6060 20:12:03 -970.138611 24.1152 BFGS: 6061 20:12:04 -970.515898 24.6219 BFGS: 6062 20:12:06 -970.913613 25.1092 BFGS: 6063 20:12:07 -971.333892 25.4831 BFGS: 6064 20:12:09 -971.786925 26.0392 BFGS: 6065 20:12:10 -972.235299 26.6617 BFGS: 6066 20:12:11 -972.722626 26.6104 BFGS: 6067 20:12:13 -973.206992 26.7426 BFGS: 6068 20:12:14 -973.602551 26.7191 BFGS: 6069 20:12:14 -974.246885 26.9222 BFGS: 6070 20:12:15 -974.909944 27.1729 BFGS: 6071 20:12:17 -975.597606 27.0399 BFGS: 6072 20:12:18 -976.315647 26.9926 BFGS: 6073 20:12:18 -977.029718 26.7758 BFGS: 6074 20:12:19 -977.866243 26.1946 BFGS: 6075 20:12:22 -978.666248 25.8124 BFGS: 6076 20:12:23 -979.439821 24.8994 BFGS: 6077 20:12:24 -980.285588 25.3027 BFGS: 6078 20:12:24 -981.121864 25.4531 BFGS: 6079 20:12:26 -981.941671 25.7426 BFGS: 6080 20:12:26 -982.904180 24.7172 BFGS: 6081 20:12:26 -983.811063 24.1489 BFGS: 6082 20:12:29 -984.715936 23.5089 BFGS: 6083 20:12:29 -985.603394 22.8536 BFGS: 6084 20:12:30 -986.451143 22.0075 BFGS: 6085 20:12:31 -987.171876 26.8155 BFGS: 6086 20:12:33 -981.164224 66.8353 BFGS: 6087 20:12:34 -988.979364 26.9335 BFGS: 6088 20:12:35 -990.081636 22.2162 BFGS: 6089 20:12:37 -991.276443 18.9520 BFGS: 6090 20:12:38 -992.374275 16.5826 BFGS: 6091 20:12:39 -993.522844 16.0558 BFGS: 6092 20:12:39 -994.649781 17.3316 BFGS: 6093 20:12:40 -995.795227 18.4730 BFGS: 6094 20:12:40 -996.921328 19.3704 BFGS: 6095 20:12:42 -998.045807 20.2162 BFGS: 6096 20:12:43 -999.142176 20.8949 BFGS: 6097 20:12:45 -1000.215998 21.5216 BFGS: 6098 20:12:46 -1001.255681 22.0409 BFGS: 6099 20:12:48 -1002.275161 22.5780 BFGS: 6100 20:12:49 -1003.254609 23.0248 BFGS: 6101 20:12:50 -1004.219751 23.5422 BFGS: 6102 20:12:51 -1005.142706 23.9731 BFGS: 6103 20:12:53 -1006.063833 24.5116 BFGS: 6104 20:12:54 -1006.946210 24.9923 BFGS: 6105 20:12:54 -1007.834997 25.5815 BFGS: 6106 20:12:55 -1008.695116 26.1583 BFGS: 6107 20:12:56 -1009.559757 26.7894 BFGS: 6108 20:12:57 -1010.413019 27.4672 BFGS: 6109 20:12:58 -1011.265809 28.1873 BFGS: 6110 20:13:00 -1012.099964 29.0217 BFGS: 6111 20:13:02 -1012.926873 29.9301 BFGS: 6112 20:13:03 -1013.636519 30.9895 BFGS: 6113 20:13:04 -1014.572769 31.3877 BFGS: 6114 20:13:06 -1015.506512 31.8216 BFGS: 6115 20:13:08 -1016.434624 32.2774 BFGS: 6116 20:13:09 -1017.357717 32.7238 BFGS: 6117 20:13:11 -1018.275825 33.7081 BFGS: 6118 20:13:12 -1019.182064 35.2435 BFGS: 6119 20:13:13 -1020.084836 36.7382 BFGS: 6120 20:13:14 -1020.976348 38.3107 BFGS: 6121 20:13:16 -1021.862599 39.8793 BFGS: 6122 20:13:18 -1022.737098 41.4422 BFGS: 6123 20:13:19 -1023.603880 43.0851 BFGS: 6124 20:13:21 -1024.458491 44.6044 BFGS: 6125 20:13:22 -1025.301099 46.3205 BFGS: 6126 20:13:24 -1026.132482 47.8003 BFGS: 6127 20:13:26 -1026.952128 49.5595 BFGS: 6128 20:13:27 -1027.755269 51.0028 BFGS: 6129 20:13:27 -1028.550614 52.7396 BFGS: 6130 20:13:28 -1029.326795 54.1836 BFGS: 6131 20:13:30 -1030.092084 55.9041 BFGS: 6132 20:13:32 -1030.843599 57.3251 BFGS: 6133 20:13:34 -1031.576977 59.0455 BFGS: 6134 20:13:36 -1032.303726 60.3027 BFGS: 6135 20:13:37 -1033.001592 62.1113 BFGS: 6136 20:13:38 -1033.704539 63.1132 BFGS: 6137 20:13:39 -1034.363610 65.1151 BFGS: 6138 20:13:40 -1035.041801 65.8115 BFGS: 6139 20:13:40 -1035.667505 67.8629 BFGS: 6140 20:13:41 -1036.311570 68.5893 BFGS: 6141 20:13:43 -1036.913282 70.3603 BFGS: 6142 20:13:44 -1037.521344 71.2904 BFGS: 6143 20:13:44 -1038.102091 72.7820 BFGS: 6144 20:13:46 -1038.679294 73.7687 BFGS: 6145 20:13:46 -1039.236832 75.0916 BFGS: 6146 20:13:48 -1039.788318 76.0970 BFGS: 6147 20:13:48 -1040.325090 77.2647 BFGS: 6148 20:13:50 -1040.855793 78.2159 BFGS: 6149 20:13:51 -1041.375819 79.2834 BFGS: 6150 20:13:52 -1041.891142 80.1652 BFGS: 6151 20:13:53 -1042.399507 81.1264 BFGS: 6152 20:13:54 -1042.903895 81.9550 BFGS: 6153 20:13:55 -1043.405327 82.8140 BFGS: 6154 20:13:55 -1043.904659 83.5404 BFGS: 6155 20:13:56 -1044.403512 84.3323 BFGS: 6156 20:13:57 -1044.901476 84.9669 BFGS: 6157 20:13:57 -1045.404434 85.5789 BFGS: 6158 20:13:58 -1045.906871 86.2083 BFGS: 6159 20:14:00 -1046.417168 86.6850 BFGS: 6160 20:14:01 -1046.934021 87.2353 BFGS: 6161 20:14:03 -1047.458477 87.5618 BFGS: 6162 20:14:05 -1047.994744 88.0492 BFGS: 6163 20:14:06 -1048.537148 88.2412 BFGS: 6164 20:14:07 -1049.096477 88.6162 BFGS: 6165 20:14:09 -1049.655994 88.7195 BFGS: 6166 20:14:10 -1050.240209 88.8712 BFGS: 6167 20:14:11 -1050.822102 88.9917 BFGS: 6168 20:14:11 -1051.429089 88.8867 BFGS: 6169 20:14:13 -1052.035080 88.9957 BFGS: 6170 20:14:13 -1052.665641 88.6424 BFGS: 6171 20:14:15 -1053.296501 88.6468 BFGS: 6172 20:14:16 -1053.948361 88.1324 BFGS: 6173 20:14:17 -1054.600499 87.9846 BFGS: 6174 20:14:19 -1055.271456 87.2755 BFGS: 6175 20:14:20 -1055.939000 87.0157 BFGS: 6176 20:14:21 -1056.624320 86.0761 BFGS: 6177 20:14:22 -1057.301912 85.6706 BFGS: 6178 20:14:23 -1057.995684 84.5740 BFGS: 6179 20:14:24 -1058.676410 84.0047 BFGS: 6180 20:14:26 -1059.370968 82.7469 BFGS: 6181 20:14:28 -1060.051825 81.9955 BFGS: 6182 20:14:29 -1060.742122 80.6354 BFGS: 6183 20:14:30 -1061.418777 79.7197 BFGS: 6184 20:14:31 -1062.097755 78.3088 BFGS: 6185 20:14:32 -1062.766037 77.2124 BFGS: 6186 20:14:33 -1063.434515 75.7217 BFGS: 6187 20:14:35 -1064.092421 74.4873 BFGS: 6188 20:14:37 -1064.749197 72.9209 BFGS: 6189 20:14:38 -1065.395591 71.5825 BFGS: 6190 20:14:41 -1066.039932 69.9788 BFGS: 6191 20:14:42 -1066.674153 68.5849 BFGS: 6192 20:14:43 -1067.307227 66.9230 BFGS: 6193 20:14:46 -1067.932121 65.4769 BFGS: 6194 20:14:48 -1068.556265 63.7929 BFGS: 6195 20:14:49 -1069.173546 62.3068 BFGS: 6196 20:14:50 -1069.789512 60.6423 BFGS: 6197 20:14:51 -1070.403074 59.0942 BFGS: 6198 20:14:52 -1071.012252 57.5309 BFGS: 6199 20:14:53 -1071.623362 55.8687 BFGS: 6200 20:14:55 -1072.229902 54.3152 BFGS: 6201 20:14:56 -1072.840246 52.5744 BFGS: 6202 20:14:57 -1073.442962 51.1326 BFGS: 6203 20:14:58 -1074.052705 49.2999 BFGS: 6204 20:14:59 -1074.655171 47.8875 BFGS: 6205 20:15:00 -1075.265966 46.0149 BFGS: 6206 20:15:02 -1075.868658 44.6062 BFGS: 6207 20:15:04 -1076.478233 42.7585 BFGS: 6208 20:15:05 -1077.081575 41.2000 BFGS: 6209 20:15:07 -1077.689251 39.3932 BFGS: 6210 20:15:08 -1078.290484 37.7167 BFGS: 6211 20:15:11 -1078.892925 35.9559 BFGS: 6212 20:15:13 -1079.489037 34.1111 BFGS: 6213 20:15:14 -1080.080156 32.4690 BFGS: 6214 20:15:17 -1080.664664 30.4181 BFGS: 6215 20:15:18 -1081.237947 28.8027 BFGS: 6216 20:15:20 -1081.804946 26.5031 BFGS: 6217 20:15:22 -1082.350494 24.9988 BFGS: 6218 20:15:23 -1082.889990 22.5283 BFGS: 6219 20:15:25 -1083.400433 21.0059 BFGS: 6220 20:15:26 -1083.899783 18.4063 BFGS: 6221 20:15:27 -1084.364158 16.7907 BFGS: 6222 20:15:28 -1084.808672 14.2183 BFGS: 6223 20:15:29 -1085.209836 12.4479 BFGS: 6224 20:15:30 -1085.580520 9.9757 BFGS: 6225 20:15:32 -1085.895941 8.2407 BFGS: 6226 20:15:33 -1086.162457 7.0987 BFGS: 6227 20:15:35 -1086.321190 6.4829 BFGS: 6228 20:15:36 -1086.363364 7.6131 BFGS: 6229 20:15:37 -1086.440366 7.9704 BFGS: 6230 20:15:38 -1086.495516 7.9514 BFGS: 6231 20:15:40 -1086.536979 7.8953 BFGS: 6232 20:15:42 -1086.566812 7.7114 BFGS: 6233 20:15:43 -1086.585001 7.6512 BFGS: 6234 20:15:45 -1086.593664 7.5651 BFGS: 6235 20:15:46 -1086.596929 7.6712 BFGS: 6236 20:15:48 -1086.602495 7.8710 BFGS: 6237 20:15:49 -1086.606056 8.0078 BFGS: 6238 20:15:51 -1086.609756 8.0370 BFGS: 6239 20:15:51 -1086.614879 7.9731 BFGS: 6240 20:15:52 -1086.620804 7.7639 BFGS: 6241 20:15:53 -1086.628297 7.5521 BFGS: 6242 20:15:54 -1086.633214 7.4762 BFGS: 6243 20:15:56 -1086.635745 7.6466 BFGS: 6244 20:15:58 -1086.636406 7.7863 BFGS: 6245 20:15:58 -1086.636532 7.8707 BFGS: 6246 20:15:59 -1086.636554 7.8777 BFGS: 6247 20:16:00 -1086.636566 7.8756 BFGS: 6248 20:16:00 -1086.636579 7.8748 BFGS: 6249 20:16:01 -1086.636587 7.8717 BFGS: 6250 20:16:03 -1086.636591 7.8711 BFGS: 6251 20:16:05 -1086.636592 7.8696 BFGS: 6252 20:16:07 -1086.636593 7.8688 BFGS: 6253 20:16:09 -1086.636593 7.8681 BFGS: 6254 20:16:10 -1086.636594 7.8665 BFGS: 6255 20:16:13 -1086.636594 7.8658 BFGS: 6256 20:16:14 -1086.636596 7.8634 BFGS: 6257 20:16:15 -1086.636599 7.8608 BFGS: 6258 20:16:16 -1086.636609 7.8562 BFGS: 6259 20:16:17 -1086.636631 7.8503 BFGS: 6260 20:16:19 -1086.636691 7.8405 BFGS: 6261 20:16:20 -1086.636841 7.8263 BFGS: 6262 20:16:21 -1086.637242 7.8035 BFGS: 6263 20:16:22 -1086.638278 7.7684 BFGS: 6264 20:16:23 -1086.641009 7.7113 BFGS: 6265 20:16:24 -1086.648121 7.6189 BFGS: 6266 20:16:25 -1086.666771 7.4646 BFGS: 6267 20:16:26 -1086.715271 8.1426 BFGS: 6268 20:16:28 -1086.840698 11.3276 BFGS: 6269 20:16:30 -1087.145325 16.6099 BFGS: 6270 20:16:31 -1087.463290 19.6572 BFGS: 6271 20:16:32 -1087.799982 21.4303 BFGS: 6272 20:16:33 -1088.152388 22.4783 BFGS: 6273 20:16:34 -1088.516444 23.0399 BFGS: 6274 20:16:36 -1088.888976 23.2252 BFGS: 6275 20:16:37 -1089.249298 23.2073 BFGS: 6276 20:16:38 -1089.627009 22.9236 BFGS: 6277 20:16:40 -1089.997785 22.4679 BFGS: 6278 20:16:41 -1090.378049 21.8758 BFGS: 6279 20:16:43 -1090.751685 21.2008 BFGS: 6280 20:16:44 -1091.124121 20.3395 BFGS: 6281 20:16:45 -1091.481222 19.4711 BFGS: 6282 20:16:47 -1091.837876 18.4795 BFGS: 6283 20:16:48 -1092.183494 17.4372 BFGS: 6284 20:16:49 -1092.517523 16.3334 BFGS: 6285 20:16:50 -1092.837913 15.1838 BFGS: 6286 20:16:53 -1093.141826 13.9899 BFGS: 6287 20:16:55 -1093.430184 12.7750 BFGS: 6288 20:16:57 -1093.698442 11.5661 BFGS: 6289 20:16:57 -1093.950911 10.3205 BFGS: 6290 20:16:59 -1094.176846 9.0787 BFGS: 6291 20:17:00 -1094.384326 7.8085 BFGS: 6292 20:17:01 -1094.566812 6.5134 BFGS: 6293 20:17:03 -1094.721614 5.1988 BFGS: 6294 20:17:05 -1094.847700 3.8789 BFGS: 6295 20:17:05 -1094.942711 2.5706 BFGS: 6296 20:17:06 -1095.002782 1.2551 BFGS: 6297 20:17:07 -1095.026433 0.1579 BFGS: 6298 20:17:08 -1095.026640 0.1023 BFGS: 6299 20:17:09 -1095.026665 0.0510 BFGS: 6300 20:17:11 -1095.026671 0.0166 BFGS: 6301 20:17:13 -1095.026671 0.0059 BFGS: 6302 20:17:15 -1095.026671 0.0030 BFGS: 6303 20:17:16 -1095.026671 0.0016 BFGS: 6304 20:17:18 -1095.026671 0.0006 BFGS: 6305 20:17:18 -1095.026671 0.0001 BFGS: 6306 20:17:19 -1095.026671 0.0000 BFGS: 6307 20:17:21 -1095.026671 0.0000 BFGS: 6308 20:17:22 -1095.026671 0.0000 BFGS: 6309 20:17:24 -1095.026671 0.0000 BFGS: 6310 20:17:25 -1095.026671 0.0000 BFGS: 6311 20:17:27 -1095.026671 0.0000 BFGS: 6312 20:17:29 -1095.026671 0.0000 BFGS: 6313 20:17:30 -1095.026671 0.0000 Minimization converged after 6313 steps. Maximum force component: 7.676276133971672e-09 eV/Angstrom Maximum stress component: 8.762688434127951e-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 = [[1.09895103e-27 1.90741093e-01 1.51402290e-01] [0.00000000e+00 8.09258907e-01 6.51402290e-01] [5.00000000e-01 6.90741093e-01 1.51402290e-01] [5.00000000e-01 3.09258907e-01 6.51402290e-01] [6.63270429e-28 6.67145163e-01 6.51967638e-01] [1.69501581e-27 3.32854837e-01 1.51967638e-01] [5.00000000e-01 1.67145163e-01 6.51967638e-01] [5.00000000e-01 8.32854837e-01 1.51967638e-01] [7.21085683e-29 6.07753661e-01 8.59238551e-01] [1.28864170e-33 3.92246339e-01 3.59238551e-01] [5.00000000e-01 1.07753661e-01 8.59238551e-01] [5.00000000e-01 8.92246339e-01 3.59238551e-01] [2.02220972e-01 5.91533162e-02 8.30414481e-01] [7.97779028e-01 9.40846684e-01 3.30414481e-01] [2.02220972e-01 9.40846684e-01 3.30414481e-01] [7.97779028e-01 5.91533162e-02 8.30414481e-01] [7.02220972e-01 5.59153316e-01 8.30414481e-01] [2.97779028e-01 4.40846684e-01 3.30414481e-01] [7.02220972e-01 4.40846684e-01 3.30414481e-01] [2.97779028e-01 5.59153316e-01 8.30414481e-01] [6.93962688e-01 6.21993427e-01 6.65685510e-01] [3.06037312e-01 3.78006573e-01 1.65685510e-01] [6.93962688e-01 3.78006573e-01 1.65685510e-01] [3.06037312e-01 6.21993427e-01 6.65685510e-01] [1.93962688e-01 1.21993427e-01 6.65685510e-01] [8.06037312e-01 8.78006573e-01 1.65685510e-01] [1.93962688e-01 8.78006573e-01 1.65685510e-01] [8.06037312e-01 1.21993427e-01 6.65685510e-01] [0.00000000e+00 5.53533392e-01 3.32052964e-01] [3.26285434e-35 4.46466608e-01 8.32052964e-01] [5.00000000e-01 5.35333916e-02 3.32052964e-01] [5.00000000e-01 9.46466608e-01 8.32052964e-01]] cellpar = Cell([1.5007319262717824, 8.724523852412569, 1.8099913072568095]) forces = [[ 1.51535199e-28 7.41063781e-09 -5.47468363e-09] [ 2.84128499e-29 -7.41063781e-09 -5.47468363e-09] [ 7.57675997e-29 7.41063781e-09 -5.47468363e-09] [ 0.00000000e+00 -7.41063781e-09 -5.47468363e-09] [-5.68256998e-29 -3.76942506e-09 8.96929469e-10] [ 0.00000000e+00 3.76942506e-09 8.96929469e-10] [-3.78837999e-29 -3.76942506e-09 8.96929469e-10] [ 0.00000000e+00 3.76942506e-09 8.96929469e-10] [ 2.12149279e-27 7.67627613e-09 -7.63201182e-09] [ 0.00000000e+00 -7.67627613e-09 -7.63201182e-09] [ 2.42456319e-27 7.67627613e-09 -7.63201182e-09] [ 0.00000000e+00 -7.67627613e-09 -7.63201182e-09] [ 5.59815204e-09 -1.05493123e-09 5.18628666e-09] [-5.59815204e-09 1.05493123e-09 5.18628666e-09] [ 5.59815204e-09 1.05493123e-09 5.18628666e-09] [-5.59815204e-09 -1.05493123e-09 5.18628666e-09] [ 5.59815204e-09 -1.05493123e-09 5.18628666e-09] [-5.59815204e-09 1.05493123e-09 5.18628666e-09] [ 5.59815204e-09 1.05493123e-09 5.18628666e-09] [-5.59815204e-09 -1.05493123e-09 5.18628666e-09] [ 6.02320534e-10 -2.37261813e-09 2.24604690e-09] [-6.02320534e-10 2.37261813e-09 2.24604690e-09] [ 6.02320534e-10 2.37261813e-09 2.24604690e-09] [-6.02320534e-10 -2.37261813e-09 2.24604690e-09] [ 6.02320534e-10 -2.37261813e-09 2.24604690e-09] [-6.02320534e-10 2.37261813e-09 2.24604690e-09] [ 6.02320534e-10 2.37261813e-09 2.24604690e-09] [-6.02320534e-10 -2.37261813e-09 2.24604690e-09] [-4.64076548e-28 5.14709081e-09 -2.65491959e-09] [ 0.00000000e+00 -5.14709081e-09 -2.65491959e-09] [-1.21228160e-27 5.14709081e-09 -2.65491959e-09] [ 0.00000000e+00 -5.14709081e-09 -2.65491959e-09]] stress = [8.76268843e-10 1.06291749e-10 9.03073674e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -34.21958347574021 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.15782677 0.29620694] [0. 0.26337237 0.46394589] [0. 0.21136896 0.9308752 ] [0.84404595 0.05406375 0.28869512] [0.37149701 0.88547934 0.06753691] [0. 0.2959247 0.07620791]] spacegroup = 36 cell = [[6.4412, 0, 0], [0, 6.7454, 0], [0, 0, 5.9201]] ========================================= Step Time Energy fmax BFGS: 0 20:17:38 -146.749169 7.3517 BFGS: 1 20:17:38 -149.012158 25.3230 BFGS: 2 20:17:38 -148.636714 11.3044 BFGS: 3 20:17:39 -146.074879 35.5774 BFGS: 4 20:17:39 -149.880359 8.7499 BFGS: 5 20:17:39 -150.592795 7.3435 BFGS: 6 20:17:40 -148.072084 22.1490 BFGS: 7 20:17:40 -151.094019 3.2121 BFGS: 8 20:17:40 -149.861134 14.7186 BFGS: 9 20:17:40 -151.235215 1.1607 BFGS: 10 20:17:41 -151.274295 0.4751 BFGS: 11 20:17:42 -151.390771 2.1194 BFGS: 12 20:17:42 -151.553156 4.0388 BFGS: 13 20:17:42 -151.735181 5.4939 BFGS: 14 20:17:42 -151.404618 8.3057 BFGS: 15 20:17:42 -152.265840 1.7827 BFGS: 16 20:17:43 -152.648974 0.8151 BFGS: 17 20:17:43 -152.954078 2.3198 BFGS: 18 20:17:43 -153.223562 3.5852 BFGS: 19 20:17:44 -153.476914 4.6142 BFGS: 20 20:17:45 -153.732712 5.4410 BFGS: 21 20:17:45 -154.011672 6.1059 BFGS: 22 20:17:46 -154.323626 6.6524 BFGS: 23 20:17:47 -154.673496 7.1145 BFGS: 24 20:17:47 -155.058979 7.5169 BFGS: 25 20:17:47 -155.475730 7.8789 BFGS: 26 20:17:48 -155.922489 8.2167 BFGS: 27 20:17:48 -156.393208 8.5402 BFGS: 28 20:17:49 -156.886188 8.8567 BFGS: 29 20:17:49 -157.395435 9.1657 BFGS: 30 20:17:49 -157.912309 9.4624 BFGS: 31 20:17:50 -158.433436 9.7431 BFGS: 32 20:17:50 -158.951749 9.9918 BFGS: 33 20:17:50 -159.516664 10.2643 BFGS: 34 20:17:51 -160.221551 10.5802 BFGS: 35 20:17:52 -161.285436 11.0274 BFGS: 36 20:17:52 -162.973090 11.8535 BFGS: 37 20:17:53 -165.417662 13.3369 BFGS: 38 20:17:54 -168.944392 15.7072 BFGS: 39 20:17:54 -173.732995 18.6054 BFGS: 40 20:17:55 -179.595607 19.6828 BFGS: 41 20:17:55 -184.564829 12.9386 BFGS: 42 20:17:56 -186.072159 20.6751 BFGS: 43 20:17:56 -187.376470 22.8475 BFGS: 44 20:17:56 -188.714679 24.3168 BFGS: 45 20:17:56 -190.054989 25.6581 BFGS: 46 20:17:56 -191.387792 26.8937 BFGS: 47 20:17:56 -192.711549 28.0334 BFGS: 48 20:17:57 -194.026137 29.0631 BFGS: 49 20:17:57 -195.336150 29.9565 BFGS: 50 20:17:57 -196.647965 30.7636 BFGS: 51 20:17:58 -197.963313 31.4133 BFGS: 52 20:17:58 -199.273879 31.8172 BFGS: 53 20:17:58 -200.572546 31.8225 BFGS: 54 20:17:59 -201.827054 31.7437 BFGS: 55 20:17:59 -203.047880 30.8838 BFGS: 56 20:18:00 -204.150161 33.4343 BFGS: 57 20:18:01 -205.233136 32.4471 BFGS: 58 20:18:01 -206.163466 33.8643 BFGS: 59 20:18:01 -207.084420 32.6430 BFGS: 60 20:18:01 -207.946491 32.1211 BFGS: 61 20:18:01 -208.802845 31.0486 BFGS: 62 20:18:02 -209.620536 30.1631 BFGS: 63 20:18:03 -210.396440 29.2689 BFGS: 64 20:18:03 -211.131807 28.4860 BFGS: 65 20:18:04 -211.844376 27.7669 BFGS: 66 20:18:05 -212.542869 27.1651 BFGS: 67 20:18:05 -213.238057 26.6086 BFGS: 68 20:18:05 -213.931188 26.1442 BFGS: 69 20:18:06 -214.624848 25.7306 BFGS: 70 20:18:06 -215.322403 25.3052 BFGS: 71 20:18:07 -216.030522 24.9130 BFGS: 72 20:18:08 -216.755073 24.5432 BFGS: 73 20:18:08 -217.500175 24.2499 BFGS: 74 20:18:09 -218.277602 24.0268 BFGS: 75 20:18:09 -219.100208 23.9114 BFGS: 76 20:18:09 -219.990428 23.9118 BFGS: 77 20:18:10 -220.974735 24.0767 BFGS: 78 20:18:11 -222.096627 24.3822 BFGS: 79 20:18:11 -223.402768 24.9086 BFGS: 80 20:18:11 -224.983782 25.5255 BFGS: 81 20:18:11 -226.905939 26.4519 BFGS: 82 20:18:12 -229.354116 26.9922 BFGS: 83 20:18:12 -231.825842 27.3591 BFGS: 84 20:18:12 -234.208485 30.7291 BFGS: 85 20:18:12 -236.285156 34.5962 BFGS: 86 20:18:13 -238.046864 37.1665 BFGS: 87 20:18:13 -239.616584 38.9425 BFGS: 88 20:18:14 -241.104692 40.3651 BFGS: 89 20:18:14 -242.576555 41.6343 BFGS: 90 20:18:15 -244.065589 42.8548 BFGS: 91 20:18:15 -245.586067 44.0866 BFGS: 92 20:18:15 -247.139631 45.3908 BFGS: 93 20:18:16 -248.726844 46.7366 BFGS: 94 20:18:17 -250.337949 48.1502 BFGS: 95 20:18:17 -251.965725 49.5796 BFGS: 96 20:18:18 -253.589370 50.9162 BFGS: 97 20:18:18 -255.187812 52.0180 BFGS: 98 20:18:18 -256.726779 52.6749 BFGS: 99 20:18:18 -258.245136 52.8459 BFGS: 100 20:18:18 -259.712937 52.4363 BFGS: 101 20:18:19 -261.190066 51.8193 BFGS: 102 20:18:19 -262.606583 50.9596 BFGS: 103 20:18:20 -264.044244 50.1914 BFGS: 104 20:18:20 -265.385607 49.3031 BFGS: 105 20:18:20 -266.772853 48.5929 BFGS: 106 20:18:20 -268.056773 47.7983 BFGS: 107 20:18:20 -269.364822 47.1120 BFGS: 108 20:18:21 -270.616551 46.4189 BFGS: 109 20:18:21 -271.865982 45.7599 BFGS: 110 20:18:22 -273.087462 45.1301 BFGS: 111 20:18:23 -274.299716 44.4891 BFGS: 112 20:18:23 -275.497200 43.8722 BFGS: 113 20:18:24 -276.688172 43.2645 BFGS: 114 20:18:24 -277.872757 42.6673 BFGS: 115 20:18:25 -279.053633 42.0781 BFGS: 116 20:18:25 -280.234427 41.4910 BFGS: 117 20:18:26 -281.416326 40.9041 BFGS: 118 20:18:27 -282.600820 40.3099 BFGS: 119 20:18:28 -283.788674 39.7052 BFGS: 120 20:18:28 -284.979938 39.0837 BFGS: 121 20:18:28 -286.173695 38.4378 BFGS: 122 20:18:29 -287.367954 37.7580 BFGS: 123 20:18:29 -288.559560 37.0342 BFGS: 124 20:18:30 -289.744580 36.2555 BFGS: 125 20:18:31 -290.917732 35.4128 BFGS: 126 20:18:32 -292.073504 34.4979 BFGS: 127 20:18:33 -293.207080 33.5018 BFGS: 128 20:18:33 -294.312926 32.4287 BFGS: 129 20:18:34 -295.387783 31.2738 BFGS: 130 20:18:34 -296.427474 30.0548 BFGS: 131 20:18:35 -297.431248 28.7655 BFGS: 132 20:18:35 -298.395784 27.4430 BFGS: 133 20:18:36 -299.323410 26.0608 BFGS: 134 20:18:36 -300.209542 24.6985 BFGS: 135 20:18:37 -301.061733 23.2524 BFGS: 136 20:18:37 -301.868696 21.9436 BFGS: 137 20:18:37 -302.651347 22.8852 BFGS: 138 20:18:38 -303.376867 23.3532 BFGS: 139 20:18:39 -304.096828 24.6116 BFGS: 140 20:18:39 -304.751195 24.9148 BFGS: 141 20:18:40 -305.396525 25.8977 BFGS: 142 20:18:41 -305.998451 26.3850 BFGS: 143 20:18:41 -306.580025 27.0658 BFGS: 144 20:18:42 -307.133089 27.5666 BFGS: 145 20:18:42 -307.654746 28.0761 BFGS: 146 20:18:43 -308.144995 28.4831 BFGS: 147 20:18:43 -308.610284 28.8726 BFGS: 148 20:18:44 -309.054158 29.2037 BFGS: 149 20:18:44 -309.481570 29.5070 BFGS: 150 20:18:45 -309.896628 29.7803 BFGS: 151 20:18:45 -310.300740 30.0253 BFGS: 152 20:18:45 -310.697518 30.2650 BFGS: 153 20:18:46 -311.090342 30.4994 BFGS: 154 20:18:47 -311.481118 30.7343 BFGS: 155 20:18:48 -311.871907 30.9726 BFGS: 156 20:18:49 -312.264323 31.2124 BFGS: 157 20:18:49 -312.659323 31.4669 BFGS: 158 20:18:50 -313.057971 31.7289 BFGS: 159 20:18:50 -313.459570 32.0016 BFGS: 160 20:18:50 -313.864186 32.2731 BFGS: 161 20:18:51 -314.248023 32.2779 BFGS: 162 20:18:52 -314.892746 33.0130 BFGS: 163 20:18:52 -315.820108 34.1270 BFGS: 164 20:18:53 -316.889967 35.0186 BFGS: 165 20:18:53 -318.067193 35.7070 BFGS: 166 20:18:54 -319.360358 36.3338 BFGS: 167 20:18:55 -320.743530 36.9013 BFGS: 168 20:18:55 -322.194601 37.3793 BFGS: 169 20:18:56 -323.696593 37.7208 BFGS: 170 20:18:56 -325.507257 38.0725 BFGS: 171 20:18:57 -327.127350 38.0328 BFGS: 172 20:18:57 -328.602696 37.6891 BFGS: 173 20:18:58 -329.954810 37.1262 BFGS: 174 20:18:59 -331.202009 36.3949 BFGS: 175 20:18:59 -332.361545 35.5479 BFGS: 176 20:19:00 -333.448214 34.6276 BFGS: 177 20:19:00 -334.473539 33.6728 BFGS: 178 20:19:00 -335.448121 32.7055 BFGS: 179 20:19:01 -336.378699 31.7462 BFGS: 180 20:19:01 -337.270885 30.8142 BFGS: 181 20:19:02 -338.129236 29.9169 BFGS: 182 20:19:02 -338.957540 29.0657 BFGS: 183 20:19:03 -339.759261 28.2566 BFGS: 184 20:19:03 -340.536652 27.4987 BFGS: 185 20:19:04 -341.291859 26.7911 BFGS: 186 20:19:04 -342.027075 26.1333 BFGS: 187 20:19:04 -342.744394 25.5213 BFGS: 188 20:19:05 -343.445900 24.9678 BFGS: 189 20:19:05 -344.134055 24.4508 BFGS: 190 20:19:06 -344.809907 23.9748 BFGS: 191 20:19:06 -345.475937 23.5387 BFGS: 192 20:19:07 -346.133308 23.1347 BFGS: 193 20:19:07 -346.784220 22.7659 BFGS: 194 20:19:08 -347.430705 22.4248 BFGS: 195 20:19:08 -348.074886 22.1135 BFGS: 196 20:19:09 -348.711920 21.8277 BFGS: 197 20:19:09 -349.339429 21.5699 BFGS: 198 20:19:09 -349.962044 21.3276 BFGS: 199 20:19:10 -350.586010 21.1064 BFGS: 200 20:19:11 -351.215836 20.8937 BFGS: 201 20:19:11 -351.858685 20.6964 BFGS: 202 20:19:12 -352.518466 20.5016 BFGS: 203 20:19:12 -353.201693 20.3200 BFGS: 204 20:19:13 -353.914726 20.1339 BFGS: 205 20:19:13 -354.664807 19.9498 BFGS: 206 20:19:14 -355.460752 19.7526 BFGS: 207 20:19:14 -356.313014 19.5497 BFGS: 208 20:19:15 -357.234832 19.3202 BFGS: 209 20:19:15 -358.242843 19.0787 BFGS: 210 20:19:16 -359.359182 18.7988 BFGS: 211 20:19:16 -360.612402 18.4792 BFGS: 212 20:19:17 -362.044605 18.0909 BFGS: 213 20:19:18 -363.715579 18.4711 BFGS: 214 20:19:19 -365.714493 19.2152 BFGS: 215 20:19:19 -368.175476 20.0282 BFGS: 216 20:19:20 -371.295963 20.9714 BFGS: 217 20:19:20 -375.366432 22.0154 BFGS: 218 20:19:20 -380.776295 23.1744 BFGS: 219 20:19:21 -387.900199 24.2886 BFGS: 220 20:19:21 -396.459660 24.9009 BFGS: 221 20:19:21 -403.607599 23.0067 BFGS: 222 20:19:23 -407.576970 20.5555 BFGS: 223 20:19:23 -410.095086 18.3171 BFGS: 224 20:19:24 -411.986301 16.8415 BFGS: 225 20:19:24 -413.537277 13.5954 BFGS: 226 20:19:25 -414.777853 14.8196 BFGS: 227 20:19:26 -415.790106 17.6331 BFGS: 228 20:19:26 -416.708906 19.1342 BFGS: 229 20:19:27 -417.544819 20.4925 BFGS: 230 20:19:28 -418.367342 21.6566 BFGS: 231 20:19:29 -419.161369 21.8726 BFGS: 232 20:19:30 -419.943565 21.8362 BFGS: 233 20:19:31 -420.701818 21.1437 BFGS: 234 20:19:31 -421.434067 20.2294 BFGS: 235 20:19:31 -422.134524 18.7130 BFGS: 236 20:19:32 -422.796623 16.9930 BFGS: 237 20:19:33 -423.421249 15.3436 BFGS: 238 20:19:34 -423.867469 13.9693 BFGS: 239 20:19:35 -424.225427 13.1516 BFGS: 240 20:19:36 -424.546070 12.1438 BFGS: 241 20:19:37 -424.853788 11.5534 BFGS: 242 20:19:38 -425.145200 11.4575 BFGS: 243 20:19:39 -425.423079 11.6617 BFGS: 244 20:19:39 -425.692370 11.9407 BFGS: 245 20:19:40 -425.956598 12.3109 BFGS: 246 20:19:41 -426.218060 12.6924 BFGS: 247 20:19:41 -426.478328 13.0907 BFGS: 248 20:19:42 -426.738649 13.4744 BFGS: 249 20:19:43 -426.999329 13.8586 BFGS: 250 20:19:44 -427.261129 14.2345 BFGS: 251 20:19:45 -427.524866 14.6008 BFGS: 252 20:19:45 -427.789827 14.9575 BFGS: 253 20:19:45 -428.056658 15.3038 BFGS: 254 20:19:46 -428.325267 15.6401 BFGS: 255 20:19:47 -428.595572 15.9667 BFGS: 256 20:19:48 -428.867473 16.2842 BFGS: 257 20:19:48 -429.140899 16.5929 BFGS: 258 20:19:49 -429.415619 16.8930 BFGS: 259 20:19:49 -429.692004 17.1855 BFGS: 260 20:19:50 -429.968530 17.4736 BFGS: 261 20:19:51 -430.246282 17.7543 BFGS: 262 20:19:51 -430.524234 18.0280 BFGS: 263 20:19:52 -430.802974 18.3000 BFGS: 264 20:19:53 -431.082530 18.5539 BFGS: 265 20:19:54 -431.362982 18.7968 BFGS: 266 20:19:55 -431.644107 19.0312 BFGS: 267 20:19:56 -431.925768 19.2583 BFGS: 268 20:19:57 -432.208457 19.4828 BFGS: 269 20:19:57 -432.492810 19.6898 BFGS: 270 20:19:58 -432.777549 19.8937 BFGS: 271 20:19:58 -433.062138 20.0918 BFGS: 272 20:19:58 -433.346857 20.2821 BFGS: 273 20:19:58 -433.631727 20.4658 BFGS: 274 20:19:59 -433.915030 20.6113 BFGS: 275 20:19:59 -434.193492 20.7803 BFGS: 276 20:20:00 -434.472257 21.0377 BFGS: 277 20:20:00 -434.751508 21.1193 BFGS: 278 20:20:01 -435.031134 21.2741 BFGS: 279 20:20:01 -435.314666 21.2670 BFGS: 280 20:20:01 -435.598308 21.3168 BFGS: 281 20:20:02 -435.882954 21.4484 BFGS: 282 20:20:03 -436.169708 21.5149 BFGS: 283 20:20:04 -436.457420 21.6891 BFGS: 284 20:20:04 -436.745141 21.8671 BFGS: 285 20:20:04 -437.032689 22.0439 BFGS: 286 20:20:04 -437.320099 22.2201 BFGS: 287 20:20:04 -437.607571 22.3958 BFGS: 288 20:20:05 -437.896140 22.5701 BFGS: 289 20:20:05 -438.184759 22.7437 BFGS: 290 20:20:05 -438.475084 22.9172 BFGS: 291 20:20:05 -438.765078 23.0872 BFGS: 292 20:20:05 -439.055460 23.2574 BFGS: 293 20:20:06 -439.347487 23.4323 BFGS: 294 20:20:07 -439.639058 23.5985 BFGS: 295 20:20:08 -439.931151 23.7636 BFGS: 296 20:20:08 -440.225565 23.9324 BFGS: 297 20:20:09 -440.519501 24.0889 BFGS: 298 20:20:09 -440.814041 24.2467 BFGS: 299 20:20:10 -441.109224 24.4022 BFGS: 300 20:20:11 -441.405169 24.5557 BFGS: 301 20:20:12 -441.702114 24.7067 BFGS: 302 20:20:13 -442.000843 24.8532 BFGS: 303 20:20:14 -442.300995 25.0001 BFGS: 304 20:20:14 -442.601967 25.1407 BFGS: 305 20:20:15 -442.904125 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-1232.531393 12.2081 BFGS: 1088 20:34:09 -1232.536516 12.2050 BFGS: 1089 20:34:12 -1232.541639 12.2019 BFGS: 1090 20:34:13 -1232.546762 12.1988 BFGS: 1091 20:34:14 -1232.551886 12.1957 BFGS: 1092 20:34:15 -1232.557011 12.1926 BFGS: 1093 20:34:16 -1232.562136 12.1894 BFGS: 1094 20:34:16 -1232.567262 12.1863 BFGS: 1095 20:34:17 -1232.572388 12.1831 BFGS: 1096 20:34:18 -1232.577514 12.1799 BFGS: 1097 20:34:20 -1232.582640 12.1767 BFGS: 1098 20:34:21 -1232.587767 12.1734 BFGS: 1099 20:34:23 -1232.592894 12.1702 BFGS: 1100 20:34:24 -1232.598020 12.1669 BFGS: 1101 20:34:24 -1232.603147 12.1637 BFGS: 1102 20:34:25 -1232.608274 12.1604 BFGS: 1103 20:34:27 -1232.613401 12.1571 BFGS: 1104 20:34:29 -1232.618527 12.1538 BFGS: 1105 20:34:30 -1232.623654 12.1505 BFGS: 1106 20:34:31 -1232.628780 12.1471 BFGS: 1107 20:34:32 -1232.633906 12.1438 BFGS: 1108 20:34:33 -1232.639032 12.1404 BFGS: 1109 20:34:34 -1232.644157 12.1371 BFGS: 1110 20:34:35 -1232.649282 12.1337 BFGS: 1111 20:34:37 -1232.654407 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-1240.168297 1.2559 BFGS: 3672 21:18:38 -1240.168829 1.2513 BFGS: 3673 21:18:39 -1240.169358 1.2466 BFGS: 3674 21:18:40 -1240.169885 1.2419 BFGS: 3675 21:18:40 -1240.170410 1.2372 BFGS: 3676 21:18:41 -1240.170933 1.2325 BFGS: 3677 21:18:42 -1240.171454 1.2279 BFGS: 3678 21:18:43 -1240.171973 1.2232 BFGS: 3679 21:18:43 -1240.172491 1.2185 BFGS: 3680 21:18:44 -1240.173006 1.2138 BFGS: 3681 21:18:45 -1240.173519 1.2092 BFGS: 3682 21:18:46 -1240.174030 1.2045 BFGS: 3683 21:18:46 -1240.174540 1.1998 BFGS: 3684 21:18:47 -1240.175047 1.1951 BFGS: 3685 21:18:48 -1240.175552 1.1905 BFGS: 3686 21:18:48 -1240.176056 1.1858 BFGS: 3687 21:18:49 -1240.176557 1.1811 BFGS: 3688 21:18:51 -1240.177056 1.1764 BFGS: 3689 21:18:52 -1240.177554 1.1717 BFGS: 3690 21:18:52 -1240.178049 1.1671 BFGS: 3691 21:18:53 -1240.178542 1.1624 BFGS: 3692 21:18:54 -1240.179034 1.1577 BFGS: 3693 21:18:55 -1240.179523 1.1530 BFGS: 3694 21:18:55 -1240.180010 1.1483 BFGS: 3695 21:18:56 -1240.180496 1.1437 BFGS: 3696 21:18:56 -1240.180979 1.1390 BFGS: 3697 21:18:57 -1240.181461 1.1343 BFGS: 3698 21:18:58 -1240.181940 1.1296 BFGS: 3699 21:18:59 -1240.182418 1.1249 BFGS: 3700 21:19:00 -1240.182893 1.1202 BFGS: 3701 21:19:01 -1240.183367 1.1156 BFGS: 3702 21:19:02 -1240.183838 1.1109 BFGS: 3703 21:19:02 -1240.184308 1.1062 BFGS: 3704 21:19:03 -1240.184775 1.1015 BFGS: 3705 21:19:04 -1240.185241 1.0968 BFGS: 3706 21:19:05 -1240.185704 1.0922 BFGS: 3707 21:19:06 -1240.186166 1.0875 BFGS: 3708 21:19:07 -1240.186626 1.0828 BFGS: 3709 21:19:07 -1240.187083 1.0781 BFGS: 3710 21:19:08 -1240.187539 1.0734 BFGS: 3711 21:19:09 -1240.187992 1.0687 BFGS: 3712 21:19:10 -1240.188444 1.0640 BFGS: 3713 21:19:10 -1240.188894 1.0594 BFGS: 3714 21:19:11 -1240.189341 1.0547 BFGS: 3715 21:19:12 -1240.189787 1.0500 BFGS: 3716 21:19:13 -1240.190231 1.0453 BFGS: 3717 21:19:13 -1240.190672 1.0406 BFGS: 3718 21:19:14 -1240.191112 1.0359 BFGS: 3719 21:19:15 -1240.191550 1.0312 BFGS: 3720 21:19:16 -1240.191985 1.0266 BFGS: 3721 21:19:16 -1240.192419 1.0219 BFGS: 3722 21:19:17 -1240.192851 1.0172 BFGS: 3723 21:19:17 -1240.193281 1.0125 BFGS: 3724 21:19:18 -1240.193708 1.0078 BFGS: 3725 21:19:19 -1240.194134 1.0031 BFGS: 3726 21:19:20 -1240.194558 0.9984 BFGS: 3727 21:19:20 -1240.194980 0.9937 BFGS: 3728 21:19:21 -1240.195399 0.9891 BFGS: 3729 21:19:22 -1240.195817 0.9844 BFGS: 3730 21:19:23 -1240.196233 0.9797 BFGS: 3731 21:19:23 -1240.196647 0.9750 BFGS: 3732 21:19:24 -1240.197059 0.9703 BFGS: 3733 21:19:25 -1240.197469 0.9656 BFGS: 3734 21:19:25 -1240.197876 0.9609 BFGS: 3735 21:19:26 -1240.198282 0.9562 BFGS: 3736 21:19:27 -1240.198686 0.9515 BFGS: 3737 21:19:28 -1240.199088 0.9469 BFGS: 3738 21:19:29 -1240.199488 0.9422 BFGS: 3739 21:19:29 -1240.199886 0.9375 BFGS: 3740 21:19:30 -1240.200282 0.9328 BFGS: 3741 21:19:30 -1240.200676 0.9281 BFGS: 3742 21:19:31 -1240.201067 0.9234 BFGS: 3743 21:19:32 -1240.201457 0.9187 BFGS: 3744 21:19:32 -1240.201845 0.9140 BFGS: 3745 21:19:33 -1240.202231 0.9093 BFGS: 3746 21:19:34 -1240.202615 0.9046 BFGS: 3747 21:19:35 -1240.202997 0.8999 BFGS: 3748 21:19:35 -1240.203377 0.8952 BFGS: 3749 21:19:36 -1240.203755 0.8905 BFGS: 3750 21:19:36 -1240.204131 0.8858 BFGS: 3751 21:19:37 -1240.204505 0.8812 BFGS: 3752 21:19:37 -1240.204877 0.8765 BFGS: 3753 21:19:38 -1240.205247 0.8718 BFGS: 3754 21:19:39 -1240.205615 0.8671 BFGS: 3755 21:19:40 -1240.205981 0.8624 BFGS: 3756 21:19:40 -1240.206345 0.8577 BFGS: 3757 21:19:41 -1240.206707 0.8530 BFGS: 3758 21:19:42 -1240.207067 0.8483 BFGS: 3759 21:19:42 -1240.207425 0.8436 BFGS: 3760 21:19:43 -1240.207781 0.8389 BFGS: 3761 21:19:44 -1240.208135 0.8342 BFGS: 3762 21:19:44 -1240.208487 0.8295 BFGS: 3763 21:19:45 -1240.208838 0.8248 BFGS: 3764 21:19:46 -1240.209186 0.8201 BFGS: 3765 21:19:47 -1240.209532 0.8154 BFGS: 3766 21:19:48 -1240.209876 0.8107 BFGS: 3767 21:19:48 -1240.210218 0.8060 BFGS: 3768 21:19:49 -1240.210558 0.8013 BFGS: 3769 21:19:49 -1240.210896 0.7966 BFGS: 3770 21:19:50 -1240.211232 0.7919 BFGS: 3771 21:19:50 -1240.211566 0.7872 BFGS: 3772 21:19:51 -1240.211899 0.7825 BFGS: 3773 21:19:52 -1240.212229 0.7778 BFGS: 3774 21:19:52 -1240.212557 0.7731 BFGS: 3775 21:19:53 -1240.212883 0.7684 BFGS: 3776 21:19:54 -1240.213207 0.7637 BFGS: 3777 21:19:54 -1240.213529 0.7590 BFGS: 3778 21:19:55 -1240.213849 0.7543 BFGS: 3779 21:19:56 -1240.214168 0.7496 BFGS: 3780 21:19:56 -1240.214484 0.7449 BFGS: 3781 21:19:57 -1240.214798 0.7402 BFGS: 3782 21:19:57 -1240.215110 0.7355 BFGS: 3783 21:19:58 -1240.215420 0.7308 BFGS: 3784 21:19:58 -1240.215729 0.7261 BFGS: 3785 21:19:59 -1240.216035 0.7214 BFGS: 3786 21:19:59 -1240.216339 0.7167 BFGS: 3787 21:20:00 -1240.216641 0.7120 BFGS: 3788 21:20:00 -1240.216941 0.7073 BFGS: 3789 21:20:01 -1240.217240 0.7026 BFGS: 3790 21:20:02 -1240.217536 0.6979 BFGS: 3791 21:20:02 -1240.217830 0.6932 BFGS: 3792 21:20:03 -1240.218122 0.6885 BFGS: 3793 21:20:04 -1240.218413 0.6838 BFGS: 3794 21:20:05 -1240.218701 0.6791 BFGS: 3795 21:20:06 -1240.218987 0.6744 BFGS: 3796 21:20:06 -1240.219271 0.6697 BFGS: 3797 21:20:07 -1240.219554 0.6649 BFGS: 3798 21:20:08 -1240.219834 0.6602 BFGS: 3799 21:20:08 -1240.220112 0.6555 BFGS: 3800 21:20:09 -1240.220388 0.6508 BFGS: 3801 21:20:09 -1240.220663 0.6461 BFGS: 3802 21:20:10 -1240.220935 0.6414 BFGS: 3803 21:20:11 -1240.221205 0.6367 BFGS: 3804 21:20:11 -1240.221473 0.6320 BFGS: 3805 21:20:12 -1240.221740 0.6273 BFGS: 3806 21:20:13 -1240.222004 0.6226 BFGS: 3807 21:20:13 -1240.222266 0.6179 BFGS: 3808 21:20:14 -1240.222527 0.6132 BFGS: 3809 21:20:15 -1240.222785 0.6085 BFGS: 3810 21:20:16 -1240.223041 0.6037 BFGS: 3811 21:20:16 -1240.223295 0.5990 BFGS: 3812 21:20:17 -1240.223548 0.5943 BFGS: 3813 21:20:18 -1240.223798 0.5896 BFGS: 3814 21:20:18 -1240.224046 0.5849 BFGS: 3815 21:20:19 -1240.224293 0.5802 BFGS: 3816 21:20:20 -1240.224537 0.5755 BFGS: 3817 21:20:20 -1240.224779 0.5708 BFGS: 3818 21:20:21 -1240.225020 0.5661 BFGS: 3819 21:20:22 -1240.225258 0.5614 BFGS: 3820 21:20:23 -1240.225494 0.5566 BFGS: 3821 21:20:24 -1240.225728 0.5519 BFGS: 3822 21:20:24 -1240.225961 0.5472 BFGS: 3823 21:20:25 -1240.226191 0.5425 BFGS: 3824 21:20:25 -1240.226419 0.5378 BFGS: 3825 21:20:25 -1240.226646 0.5331 BFGS: 3826 21:20:26 -1240.226870 0.5284 BFGS: 3827 21:20:27 -1240.227092 0.5236 BFGS: 3828 21:20:27 -1240.227313 0.5189 BFGS: 3829 21:20:28 -1240.227531 0.5142 BFGS: 3830 21:20:29 -1240.227747 0.5095 BFGS: 3831 21:20:30 -1240.227962 0.5048 BFGS: 3832 21:20:30 -1240.228174 0.5001 BFGS: 3833 21:20:31 -1240.228384 0.4954 BFGS: 3834 21:20:32 -1240.228593 0.4906 BFGS: 3835 21:20:32 -1240.228799 0.4859 BFGS: 3836 21:20:33 -1240.229003 0.4812 BFGS: 3837 21:20:34 -1240.229206 0.4765 BFGS: 3838 21:20:34 -1240.229406 0.4718 BFGS: 3839 21:20:35 -1240.229604 0.4671 BFGS: 3840 21:20:35 -1240.229801 0.4623 BFGS: 3841 21:20:36 -1240.229995 0.4576 BFGS: 3842 21:20:37 -1240.230187 0.4529 BFGS: 3843 21:20:37 -1240.230378 0.4482 BFGS: 3844 21:20:38 -1240.230566 0.4435 BFGS: 3845 21:20:39 -1240.230752 0.4388 BFGS: 3846 21:20:39 -1240.230937 0.4340 BFGS: 3847 21:20:40 -1240.231119 0.4293 BFGS: 3848 21:20:41 -1240.231299 0.4246 BFGS: 3849 21:20:41 -1240.231478 0.4199 BFGS: 3850 21:20:42 -1240.231654 0.4152 BFGS: 3851 21:20:43 -1240.231828 0.4104 BFGS: 3852 21:20:43 -1240.232001 0.4057 BFGS: 3853 21:20:44 -1240.232171 0.4010 BFGS: 3854 21:20:44 -1240.232339 0.3963 BFGS: 3855 21:20:45 -1240.232506 0.3915 BFGS: 3856 21:20:45 -1240.232670 0.3868 BFGS: 3857 21:20:46 -1240.232832 0.3821 BFGS: 3858 21:20:47 -1240.232992 0.3774 BFGS: 3859 21:20:48 -1240.233151 0.3727 BFGS: 3860 21:20:48 -1240.233307 0.3679 BFGS: 3861 21:20:49 -1240.233461 0.3632 BFGS: 3862 21:20:50 -1240.233614 0.3585 BFGS: 3863 21:20:51 -1240.233764 0.3538 BFGS: 3864 21:20:52 -1240.233912 0.3490 BFGS: 3865 21:20:52 -1240.234059 0.3443 BFGS: 3866 21:20:53 -1240.234203 0.3396 BFGS: 3867 21:20:54 -1240.234345 0.3349 BFGS: 3868 21:20:55 -1240.234485 0.3301 BFGS: 3869 21:20:55 -1240.234624 0.3254 BFGS: 3870 21:20:56 -1240.234760 0.3207 BFGS: 3871 21:20:57 -1240.234895 0.3160 BFGS: 3872 21:20:58 -1240.235028 0.3102 BFGS: 3873 21:20:59 -1240.235160 0.3058 BFGS: 3874 21:21:00 -1240.235289 0.3014 BFGS: 3875 21:21:01 -1240.235416 0.2969 BFGS: 3876 21:21:02 -1240.235542 0.2923 BFGS: 3877 21:21:03 -1240.235665 0.2878 BFGS: 3878 21:21:03 -1240.235786 0.2831 BFGS: 3879 21:21:04 -1240.235906 0.2785 BFGS: 3880 21:21:05 -1240.236023 0.2739 BFGS: 3881 21:21:06 -1240.236138 0.2692 BFGS: 3882 21:21:06 -1240.236251 0.2646 BFGS: 3883 21:21:07 -1240.236363 0.2599 BFGS: 3884 21:21:08 -1240.236472 0.2552 BFGS: 3885 21:21:09 -1240.236579 0.2506 BFGS: 3886 21:21:10 -1240.236684 0.2459 BFGS: 3887 21:21:10 -1240.236788 0.2412 BFGS: 3888 21:21:11 -1240.236889 0.2365 BFGS: 3889 21:21:12 -1240.236988 0.2319 BFGS: 3890 21:21:13 -1240.237085 0.2272 BFGS: 3891 21:21:14 -1240.237180 0.2225 BFGS: 3892 21:21:15 -1240.237274 0.2178 BFGS: 3893 21:21:16 -1240.237365 0.2131 BFGS: 3894 21:21:16 -1240.237454 0.2084 BFGS: 3895 21:21:17 -1240.237541 0.2038 BFGS: 3896 21:21:18 -1240.237626 0.1991 BFGS: 3897 21:21:19 -1240.237709 0.1944 BFGS: 3898 21:21:19 -1240.237791 0.1897 BFGS: 3899 21:21:20 -1240.237870 0.1850 BFGS: 3900 21:21:21 -1240.237947 0.1803 BFGS: 3901 21:21:22 -1240.238022 0.1756 BFGS: 3902 21:21:22 -1240.238095 0.1709 BFGS: 3903 21:21:23 -1240.238166 0.1662 BFGS: 3904 21:21:24 -1240.238235 0.1615 BFGS: 3905 21:21:25 -1240.238302 0.1568 BFGS: 3906 21:21:26 -1240.238367 0.1521 BFGS: 3907 21:21:27 -1240.238431 0.1474 BFGS: 3908 21:21:27 -1240.238492 0.1426 BFGS: 3909 21:21:28 -1240.238551 0.1379 BFGS: 3910 21:21:29 -1240.238608 0.1332 BFGS: 3911 21:21:30 -1240.238663 0.1285 BFGS: 3912 21:21:31 -1240.238716 0.1238 BFGS: 3913 21:21:31 -1240.238767 0.1191 BFGS: 3914 21:21:33 -1240.238816 0.1143 BFGS: 3915 21:21:34 -1240.238863 0.1096 BFGS: 3916 21:21:34 -1240.238908 0.1049 BFGS: 3917 21:21:35 -1240.238951 0.0989 BFGS: 3918 21:21:36 -1240.238993 0.0953 BFGS: 3919 21:21:38 -1240.239033 0.0911 BFGS: 3920 21:21:39 -1240.239071 0.0866 BFGS: 3921 21:21:39 -1240.239106 0.0821 BFGS: 3922 21:21:40 -1240.239140 0.0775 BFGS: 3923 21:21:41 -1240.239172 0.0729 BFGS: 3924 21:21:41 -1240.239202 0.0682 BFGS: 3925 21:21:42 -1240.239229 0.0636 BFGS: 3926 21:21:42 -1240.239255 0.0589 BFGS: 3927 21:21:43 -1240.239279 0.0542 BFGS: 3928 21:21:43 -1240.239301 0.0495 BFGS: 3929 21:21:44 -1240.239320 0.0448 BFGS: 3930 21:21:44 -1240.239338 0.0401 BFGS: 3931 21:21:45 -1240.239354 0.0354 BFGS: 3932 21:21:46 -1240.239367 0.0306 BFGS: 3933 21:21:47 -1240.239379 0.0259 BFGS: 3934 21:21:48 -1240.239388 0.0212 BFGS: 3935 21:21:49 -1240.239396 0.0164 BFGS: 3936 21:21:50 -1240.239402 0.0117 BFGS: 3937 21:21:51 -1240.239405 0.0069 BFGS: 3938 21:21:51 -1240.239407 0.0029 BFGS: 3939 21:21:52 -1240.239407 0.0027 BFGS: 3940 21:21:53 -1240.239407 0.0027 BFGS: 3941 21:21:53 -1240.239407 0.0019 BFGS: 3942 21:21:54 -1240.239407 0.0017 BFGS: 3943 21:21:55 -1240.239407 0.0014 BFGS: 3944 21:21:56 -1240.239407 0.0012 BFGS: 3945 21:21:56 -1240.239407 0.0009 BFGS: 3946 21:21:57 -1240.239407 0.0008 BFGS: 3947 21:21:58 -1240.239407 0.0007 BFGS: 3948 21:21:59 -1240.239407 0.0006 BFGS: 3949 21:22:00 -1240.239407 0.0005 BFGS: 3950 21:22:01 -1240.239407 0.0004 BFGS: 3951 21:22:01 -1240.239407 0.0003 BFGS: 3952 21:22:02 -1240.239407 0.0002 BFGS: 3953 21:22:03 -1240.239407 0.0001 BFGS: 3954 21:22:03 -1240.239407 0.0001 BFGS: 3955 21:22:04 -1240.239407 0.0002 BFGS: 3956 21:22:05 -1240.239407 0.0002 BFGS: 3957 21:22:06 -1240.239407 0.0002 BFGS: 3958 21:22:07 -1240.239407 0.0001 BFGS: 3959 21:22:07 -1240.239407 0.0001 BFGS: 3960 21:22:08 -1240.239407 0.0001 BFGS: 3961 21:22:08 -1240.239407 0.0000 BFGS: 3962 21:22:09 -1240.239407 0.0000 BFGS: 3963 21:22:09 -1240.239407 0.0000 BFGS: 3964 21:22:10 -1240.239407 0.0000 BFGS: 3965 21:22:10 -1240.239407 0.0000 BFGS: 3966 21:22:11 -1240.239407 0.0000 BFGS: 3967 21:22:12 -1240.239407 0.0000 Minimization converged after 3967 steps. Maximum force component: 7.041880560165315e-09 eV/Angstrom Maximum stress component: 1.702145254852215e-09 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 = [[2.18086452e-27 2.50000000e-01 3.21710809e-01] [0.00000000e+00 7.50000000e-01 8.21710809e-01] [5.00000000e-01 7.50000000e-01 3.21710809e-01] [5.00000000e-01 2.50000000e-01 8.21710809e-01] [0.00000000e+00 2.50000000e-01 7.82705974e-02] [6.57731359e-28 7.50000000e-01 5.78270597e-01] [5.00000000e-01 7.50000000e-01 7.82705974e-02] [5.00000000e-01 2.50000000e-01 5.78270597e-01] [3.10384154e-29 2.50000000e-01 9.02686528e-01] [5.55266651e-34 7.50000000e-01 4.02686528e-01] [5.00000000e-01 7.50000000e-01 9.02686528e-01] [5.00000000e-01 2.50000000e-01 4.02686528e-01] [8.54153283e-01 8.95846717e-01 4.88890370e-01] [1.45846717e-01 1.04153283e-01 9.88890370e-01] [8.54153283e-01 1.04153283e-01 9.88890370e-01] [1.45846717e-01 8.95846717e-01 4.88890370e-01] [3.54153283e-01 3.95846717e-01 4.88890370e-01] [6.45846717e-01 6.04153283e-01 9.88890370e-01] [3.54153283e-01 6.04153283e-01 9.88890370e-01] [6.45846717e-01 3.95846717e-01 4.88890370e-01] [3.54153283e-01 8.95846717e-01 9.88890370e-01] [6.45846717e-01 1.04153283e-01 4.88890370e-01] [3.54153283e-01 1.04153283e-01 4.88890370e-01] [6.45846717e-01 8.95846717e-01 9.88890370e-01] [8.54153283e-01 3.95846717e-01 9.88890370e-01] [1.45846717e-01 6.04153283e-01 4.88890370e-01] [8.54153283e-01 6.04153283e-01 4.88890370e-01] [1.45846717e-01 3.95846717e-01 9.88890370e-01] [0.00000000e+00 2.50000000e-01 6.10050872e-01] [0.00000000e+00 7.50000000e-01 1.10050872e-01] [5.00000000e-01 7.50000000e-01 6.10050872e-01] [5.00000000e-01 2.50000000e-01 1.10050872e-01]] cellpar = Cell([2.086803647649749, 2.086803647651798, 4.981159485915816]) forces = [[ 0.00000000e+00 -2.66330055e-09 1.27746697e-09] [ 0.00000000e+00 2.66330055e-09 1.27746697e-09] [ 0.00000000e+00 -2.66330055e-09 1.27746697e-09] [ 0.00000000e+00 2.66330055e-09 1.27746697e-09] [-1.68570656e-27 3.20149448e-09 5.87342285e-09] [ 8.42853281e-28 -3.20149448e-09 5.87342285e-09] [-8.42853281e-28 3.20149448e-09 5.87342285e-09] [ 0.00000000e+00 -3.20149448e-09 5.87342285e-09] [ 0.00000000e+00 -2.01764600e-09 5.38615904e-10] [-8.42853281e-28 2.01764600e-09 5.38615904e-10] [ 0.00000000e+00 -2.01764600e-09 5.38615904e-10] [ 0.00000000e+00 2.01764600e-09 5.38615904e-10] [-4.02807353e-09 -5.25636090e-09 -5.13282764e-09] [ 4.02807353e-09 5.25636090e-09 -5.13282764e-09] [-4.02807353e-09 5.25636090e-09 -5.13282764e-09] [ 4.02807353e-09 -5.25636090e-09 -5.13282764e-09] [-4.02807353e-09 -5.25636090e-09 -5.13282764e-09] [ 4.02807353e-09 5.25636090e-09 -5.13282764e-09] [-4.02807353e-09 5.25636090e-09 -5.13282764e-09] [ 4.02807353e-09 -5.25636090e-09 -5.13282764e-09] [-2.91659598e-09 -2.72475058e-09 -2.23286380e-09] [ 2.91659598e-09 2.72475058e-09 -2.23286380e-09] [-2.91659598e-09 2.72475058e-09 -2.23286380e-09] [ 2.91659598e-09 -2.72475058e-09 -2.23286380e-09] [-2.91659598e-09 -2.72475058e-09 -2.23286380e-09] [ 2.91659598e-09 2.72475058e-09 -2.23286380e-09] [-2.91659598e-09 2.72475058e-09 -2.23286380e-09] [ 2.91659598e-09 -2.72475058e-09 -2.23286380e-09] [ 0.00000000e+00 3.78213089e-09 7.04188056e-09] [ 0.00000000e+00 -3.78213089e-09 7.04188056e-09] [ 0.00000000e+00 3.78213089e-09 7.04188056e-09] [ 0.00000000e+00 -3.78213089e-09 7.04188056e-09]] stress = [-1.70214525e-09 -6.88748236e-10 -1.15659285e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -38.757481468258106 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.15359558 0.28826404] [0. 0.18289626 0.94094948] [0. 0.26822415 0.43822572] [0.36746405 0.86524927 0.05492277] [0.83972113 0.04989785 0.28960023] [0. 0.27656736 0.07041476]] spacegroup = 36 cell = [[6.2619, 0, 0], [0, 6.7651, 0], [0, 0, 6.269]] ========================================= Step Time Energy fmax BFGS: 0 21:22:16 -146.855673 7.3276 BFGS: 1 21:22:16 -149.511016 16.3551 BFGS: 2 21:22:17 -149.072211 10.5382 BFGS: 3 21:22:17 -146.427381 31.0441 BFGS: 4 21:22:17 -148.467649 9.7718 BFGS: 5 21:22:17 -148.481700 19.1746 BFGS: 6 21:22:17 -150.736861 5.5646 BFGS: 7 21:22:17 -148.692951 23.0900 BFGS: 8 21:22:17 -149.936502 6.1776 BFGS: 9 21:22:17 -150.703444 7.0373 BFGS: 10 21:22:17 -151.191754 1.3349 BFGS: 11 21:22:17 -151.255464 0.6131 BFGS: 12 21:22:17 -151.319226 0.6900 BFGS: 13 21:22:17 -151.458741 1.9797 BFGS: 14 21:22:17 -151.652114 2.8898 BFGS: 15 21:22:17 -151.968381 2.4552 BFGS: 16 21:22:18 -152.346966 1.6757 BFGS: 17 21:22:18 -152.754562 0.8066 BFGS: 18 21:22:18 -153.167439 0.8470 BFGS: 19 21:22:18 -153.648399 0.6925 BFGS: 20 21:22:18 -154.074542 2.7978 BFGS: 21 21:22:18 -154.596654 3.8616 BFGS: 22 21:22:19 -155.370333 3.6320 BFGS: 23 21:22:19 -156.255270 4.0789 BFGS: 24 21:22:19 -157.062698 6.2752 BFGS: 25 21:22:19 -157.981164 5.4212 BFGS: 26 21:22:20 -158.521904 7.3006 BFGS: 27 21:22:20 -158.973104 8.6116 BFGS: 28 21:22:20 -159.380625 9.4234 BFGS: 29 21:22:20 -159.791791 9.9377 BFGS: 30 21:22:21 -160.255845 10.2427 BFGS: 31 21:22:21 -160.824505 10.3923 BFGS: 32 21:22:21 -161.549472 10.4710 BFGS: 33 21:22:21 -162.518813 10.5319 BFGS: 34 21:22:21 -163.894172 10.6914 BFGS: 35 21:22:22 -165.988323 11.1603 BFGS: 36 21:22:22 -168.680349 12.1052 BFGS: 37 21:22:22 -172.142623 13.6941 BFGS: 38 21:22:22 -176.563072 15.9719 BFGS: 39 21:22:23 -182.110065 18.3729 BFGS: 40 21:22:23 -188.309664 17.4711 BFGS: 41 21:22:23 -193.160331 11.0642 BFGS: 42 21:22:23 -197.834309 14.7473 BFGS: 43 21:22:23 -202.389755 18.0452 BFGS: 44 21:22:24 -206.971028 22.6773 BFGS: 45 21:22:24 -211.568575 30.6104 BFGS: 46 21:22:24 -216.045426 47.9913 BFGS: 47 21:22:24 -220.433583 68.1174 BFGS: 48 21:22:24 -224.889328 83.5779 BFGS: 49 21:22:24 -229.328951 89.6153 BFGS: 50 21:22:24 -233.195630 85.6792 BFGS: 51 21:22:24 -236.901841 81.9792 BFGS: 52 21:22:25 -241.092968 96.0419 BFGS: 53 21:22:25 -245.223636 115.1620 BFGS: 54 21:22:25 -252.582445 93.9414 BFGS: 55 21:22:25 -259.522065 69.0466 BFGS: 56 21:22:25 -266.561847 34.9239 BFGS: 57 21:22:26 -272.068450 29.5680 BFGS: 58 21:22:26 -277.812140 11.3312 BFGS: 59 21:22:26 -282.020268 15.2234 BFGS: 60 21:22:27 -286.065111 21.6202 BFGS: 61 21:22:27 -289.452934 25.8349 BFGS: 62 21:22:27 -289.635326 45.6664 BFGS: 63 21:22:28 -292.876564 17.4797 BFGS: 64 21:22:28 -294.188027 21.5385 BFGS: 65 21:22:28 -295.588608 21.0056 BFGS: 66 21:22:28 -296.806212 19.1043 BFGS: 67 21:22:28 -297.864710 17.4203 BFGS: 68 21:22:29 -298.843458 15.6871 BFGS: 69 21:22:29 -299.770907 14.1572 BFGS: 70 21:22:30 -300.673631 12.7824 BFGS: 71 21:22:30 -301.569598 11.5554 BFGS: 72 21:22:30 -302.497149 10.5208 BFGS: 73 21:22:30 -303.509447 9.5283 BFGS: 74 21:22:30 -304.653881 9.6900 BFGS: 75 21:22:31 -305.986325 10.0444 BFGS: 76 21:22:31 -307.572238 10.3104 BFGS: 77 21:22:31 -309.509044 10.8431 BFGS: 78 21:22:32 -311.942384 12.7238 BFGS: 79 21:22:32 -315.101640 15.2706 BFGS: 80 21:22:32 -319.324602 18.6466 BFGS: 81 21:22:32 -325.080696 22.7888 BFGS: 82 21:22:33 -332.682923 26.0721 BFGS: 83 21:22:33 -340.860708 22.0583 BFGS: 84 21:22:34 -345.260589 17.6538 BFGS: 85 21:22:34 -348.614322 24.2326 BFGS: 86 21:22:34 -352.014556 31.8161 BFGS: 87 21:22:34 -354.187242 28.3681 BFGS: 88 21:22:34 -355.703200 27.0405 BFGS: 89 21:22:35 -356.925107 26.7287 BFGS: 90 21:22:35 -358.060968 25.6255 BFGS: 91 21:22:35 -359.093606 25.3578 BFGS: 92 21:22:35 -360.072154 24.2833 BFGS: 93 21:22:36 -360.980901 23.8139 BFGS: 94 21:22:36 -361.831827 22.8566 BFGS: 95 21:22:36 -362.627807 22.1304 BFGS: 96 21:22:36 -363.371312 21.2551 BFGS: 97 21:22:37 -364.072708 20.3797 BFGS: 98 21:22:37 -364.734322 19.4850 BFGS: 99 21:22:37 -365.364729 18.5274 BFGS: 100 21:22:37 -365.965833 18.2200 BFGS: 101 21:22:38 -366.543312 18.2743 BFGS: 102 21:22:38 -367.097891 18.2561 BFGS: 103 21:22:38 -367.632785 18.0939 BFGS: 104 21:22:38 -368.149228 17.8382 BFGS: 105 21:22:38 -368.650060 17.4732 BFGS: 106 21:22:39 -369.135932 17.0007 BFGS: 107 21:22:39 -369.610825 16.4283 BFGS: 108 21:22:39 -370.077635 15.7699 BFGS: 109 21:22:40 -370.541720 15.0050 BFGS: 110 21:22:40 -371.007694 14.1694 BFGS: 111 21:22:40 -371.481696 13.2639 BFGS: 112 21:22:41 -371.972503 12.3249 BFGS: 113 21:22:41 -372.488529 11.3204 BFGS: 114 21:22:41 -373.008421 10.3826 BFGS: 115 21:22:41 -373.498803 10.1194 BFGS: 116 21:22:42 -373.971036 9.8510 BFGS: 117 21:22:42 -374.432621 9.5732 BFGS: 118 21:22:42 -374.888044 9.2847 BFGS: 119 21:22:43 -375.340960 8.9875 BFGS: 120 21:22:43 -375.792906 9.0959 BFGS: 121 21:22:43 -376.245687 9.6689 BFGS: 122 21:22:44 -376.700609 10.2216 BFGS: 123 21:22:44 -377.158751 10.7581 BFGS: 124 21:22:44 -377.620993 11.2824 BFGS: 125 21:22:44 -378.088412 11.7990 BFGS: 126 21:22:45 -378.560130 12.3160 BFGS: 127 21:22:45 -379.037049 12.8332 BFGS: 128 21:22:45 -379.519532 13.3598 BFGS: 129 21:22:46 -380.006795 13.8874 BFGS: 130 21:22:46 -380.498868 14.4221 BFGS: 131 21:22:46 -380.995020 14.9725 BFGS: 132 21:22:46 -381.495822 15.5343 BFGS: 133 21:22:46 -382.002870 16.0954 BFGS: 134 21:22:46 -382.510777 16.6610 BFGS: 135 21:22:47 -383.019668 17.2242 BFGS: 136 21:22:47 -383.530236 17.7852 BFGS: 137 21:22:47 -384.042136 18.3317 BFGS: 138 21:22:47 -384.556017 18.8501 BFGS: 139 21:22:47 -385.072051 19.3281 BFGS: 140 21:22:47 -385.590407 19.7438 BFGS: 141 21:22:47 -386.110177 20.0595 BFGS: 142 21:22:48 -386.627680 20.2427 BFGS: 143 21:22:48 -387.138122 20.1996 BFGS: 144 21:22:48 -387.637779 19.7473 BFGS: 145 21:22:48 -388.147483 18.4898 BFGS: 146 21:22:48 -388.756768 15.1780 BFGS: 147 21:22:48 -389.259523 14.7304 BFGS: 148 21:22:48 -389.697296 14.4574 BFGS: 149 21:22:48 -390.013429 14.2760 BFGS: 150 21:22:49 -390.243124 14.0159 BFGS: 151 21:22:49 -390.429619 13.7769 BFGS: 152 21:22:49 -390.585483 13.3779 BFGS: 153 21:22:50 -390.734178 13.0689 BFGS: 154 21:22:50 -390.880736 13.1224 BFGS: 155 21:22:50 -391.030132 13.1947 BFGS: 156 21:22:51 -391.185984 12.9423 BFGS: 157 21:22:51 -391.346290 12.5931 BFGS: 158 21:22:52 -391.509390 12.1155 BFGS: 159 21:22:52 -391.672873 11.5685 BFGS: 160 21:22:52 -391.834616 10.9595 BFGS: 161 21:22:52 -391.992624 10.6235 BFGS: 162 21:22:52 -392.145640 10.3152 BFGS: 163 21:22:53 -392.291974 9.9736 BFGS: 164 21:22:53 -392.431002 9.5973 BFGS: 165 21:22:53 -392.562422 9.1848 BFGS: 166 21:22:53 -392.686346 8.7381 BFGS: 167 21:22:53 -392.803030 8.2582 BFGS: 168 21:22:53 -392.913052 7.7511 BFGS: 169 21:22:53 -393.016953 7.2156 BFGS: 170 21:22:54 -393.115971 6.6625 BFGS: 171 21:22:54 -393.211176 6.1082 BFGS: 172 21:22:54 -393.303942 6.0583 BFGS: 173 21:22:54 -393.395736 6.0889 BFGS: 174 21:22:55 -393.488132 6.2030 BFGS: 175 21:22:55 -393.582719 6.3991 BFGS: 176 21:22:55 -393.681058 6.6718 BFGS: 177 21:22:56 -393.784620 7.0137 BFGS: 178 21:22:56 -393.894743 7.4161 BFGS: 179 21:22:56 -394.012799 7.8705 BFGS: 180 21:22:56 -394.138664 8.3641 BFGS: 181 21:22:56 -394.274163 8.8957 BFGS: 182 21:22:56 -394.419719 9.4574 BFGS: 183 21:22:56 -394.575636 10.0432 BFGS: 184 21:22:57 -394.741885 10.6469 BFGS: 185 21:22:57 -394.918356 11.2627 BFGS: 186 21:22:57 -395.104202 11.8833 BFGS: 187 21:22:58 -395.298781 12.5054 BFGS: 188 21:22:58 -395.500923 13.1167 BFGS: 189 21:22:58 -395.709521 13.7080 BFGS: 190 21:22:58 -395.923533 14.2670 BFGS: 191 21:22:58 -396.142153 14.7822 BFGS: 192 21:22:59 -396.364843 15.2417 BFGS: 193 21:22:59 -396.591402 15.6349 BFGS: 194 21:22:59 -396.822147 15.9537 BFGS: 195 21:22:59 -397.055717 16.1951 BFGS: 196 21:23:00 -397.293305 16.3473 BFGS: 197 21:23:00 -397.534375 16.4145 BFGS: 198 21:23:00 -397.778644 16.3879 BFGS: 199 21:23:01 -398.025398 16.2761 BFGS: 200 21:23:01 -398.271819 16.0736 BFGS: 201 21:23:01 -398.519106 15.7883 BFGS: 202 21:23:01 -398.764194 15.4220 BFGS: 203 21:23:02 -399.006349 14.9828 BFGS: 204 21:23:02 -399.243905 14.4453 BFGS: 205 21:23:02 -399.475157 13.8451 BFGS: 206 21:23:03 -399.698154 13.1356 BFGS: 207 21:23:03 -399.912074 12.3790 BFGS: 208 21:23:03 -400.114418 11.4945 BFGS: 209 21:23:03 -400.304013 10.5909 BFGS: 210 21:23:04 -400.478544 9.5448 BFGS: 211 21:23:04 -400.640454 8.4689 BFGS: 212 21:23:04 -400.784202 7.2510 BFGS: 213 21:23:04 -400.912261 5.9603 BFGS: 214 21:23:05 -401.019390 5.0669 BFGS: 215 21:23:05 -401.105274 4.0689 BFGS: 216 21:23:05 -401.165748 2.7083 BFGS: 217 21:23:06 -401.195565 1.3793 BFGS: 218 21:23:06 -401.210204 1.2790 BFGS: 219 21:23:06 -401.247667 1.2716 BFGS: 220 21:23:07 -401.257393 1.2654 BFGS: 221 21:23:07 -401.263545 1.3727 BFGS: 222 21:23:07 -401.270689 1.4068 BFGS: 223 21:23:08 -401.285838 1.9222 BFGS: 224 21:23:08 -401.308399 2.6003 BFGS: 225 21:23:08 -401.330027 2.9965 BFGS: 226 21:23:08 -401.353015 3.1211 BFGS: 227 21:23:08 -401.377707 3.1394 BFGS: 228 21:23:08 -401.403728 3.1052 BFGS: 229 21:23:08 -401.429186 3.0641 BFGS: 230 21:23:09 -401.454495 3.0253 BFGS: 231 21:23:09 -401.479823 2.9922 BFGS: 232 21:23:09 -401.505568 2.9814 BFGS: 233 21:23:10 -401.528739 2.8946 BFGS: 234 21:23:10 -401.554951 2.8619 BFGS: 235 21:23:10 -401.580837 2.8189 BFGS: 236 21:23:10 -401.606281 2.7620 BFGS: 237 21:23:10 -401.630216 2.6890 BFGS: 238 21:23:11 -401.657289 2.7457 BFGS: 239 21:23:11 -401.683310 2.6390 BFGS: 240 21:23:12 -401.720761 6.3142 BFGS: 241 21:23:12 -401.770640 5.7443 BFGS: 242 21:23:12 -401.815190 5.3119 BFGS: 243 21:23:13 -401.857319 4.9629 BFGS: 244 21:23:13 -401.898093 4.6638 BFGS: 245 21:23:13 -401.937901 4.4152 BFGS: 246 21:23:14 -401.977232 4.1970 BFGS: 247 21:23:14 -402.016243 4.0047 BFGS: 248 21:23:14 -402.055090 3.8323 BFGS: 249 21:23:15 -402.093877 3.6752 BFGS: 250 21:23:15 -402.132669 3.5296 BFGS: 251 21:23:15 -402.171425 3.3916 BFGS: 252 21:23:16 -402.210786 3.2349 BFGS: 253 21:23:16 -402.249895 3.0917 BFGS: 254 21:23:16 -402.288892 2.9393 BFGS: 255 21:23:17 -402.327600 2.7646 BFGS: 256 21:23:17 -402.365761 2.5521 BFGS: 257 21:23:18 -402.400801 2.3186 BFGS: 258 21:23:18 -402.444479 2.5048 BFGS: 259 21:23:18 -402.483638 2.2953 BFGS: 260 21:23:19 -402.519404 2.0633 BFGS: 261 21:23:19 -402.555196 1.7145 BFGS: 262 21:23:19 -402.590872 1.4151 BFGS: 263 21:23:20 -402.619990 1.2565 BFGS: 264 21:23:20 -402.648770 1.1179 BFGS: 265 21:23:20 -402.674422 1.0083 BFGS: 266 21:23:21 -402.699160 1.0281 BFGS: 267 21:23:21 -402.721848 1.1309 BFGS: 268 21:23:21 -402.743890 1.2252 BFGS: 269 21:23:22 -402.764810 1.3135 BFGS: 270 21:23:22 -402.784892 1.3964 BFGS: 271 21:23:22 -402.804219 1.4749 BFGS: 272 21:23:22 -402.822901 1.5497 BFGS: 273 21:23:23 -402.841023 1.6215 BFGS: 274 21:23:23 -402.858658 1.6909 BFGS: 275 21:23:24 -402.875868 1.7583 BFGS: 276 21:23:24 -402.892706 1.8241 BFGS: 277 21:23:24 -402.909219 1.8885 BFGS: 278 21:23:25 -402.925457 1.9524 BFGS: 279 21:23:25 -402.941202 2.0156 BFGS: 280 21:23:25 -402.956840 2.0775 BFGS: 281 21:23:25 -402.972375 2.1387 BFGS: 282 21:23:26 -402.987898 2.2011 BFGS: 283 21:23:26 -403.002525 2.2633 BFGS: 284 21:23:27 -403.017367 2.3228 BFGS: 285 21:23:27 -403.032368 2.3830 BFGS: 286 21:23:27 -403.047010 2.4416 BFGS: 287 21:23:28 -403.061770 2.5006 BFGS: 288 21:23:28 -403.076201 2.5597 BFGS: 289 21:23:28 -403.090306 2.6177 BFGS: 290 21:23:28 -403.104623 2.6756 BFGS: 291 21:23:28 -403.119124 2.7330 BFGS: 292 21:23:29 -403.133710 2.7900 BFGS: 293 21:23:29 -403.148319 2.8466 BFGS: 294 21:23:29 -403.162914 2.9028 BFGS: 295 21:23:30 -403.177477 2.9585 BFGS: 296 21:23:30 -403.192104 3.0138 BFGS: 297 21:23:30 -403.206295 3.0693 BFGS: 298 21:23:30 -403.220293 3.1245 BFGS: 299 21:23:31 -403.234700 3.1789 BFGS: 300 21:23:31 -403.248603 3.2328 BFGS: 301 21:23:32 -403.262457 3.2866 BFGS: 302 21:23:32 -403.276299 3.3399 BFGS: 303 21:23:32 -403.290129 3.3928 BFGS: 304 21:23:32 -403.303940 3.4452 BFGS: 305 21:23:33 -403.317723 3.4972 BFGS: 306 21:23:33 -403.331469 3.5488 BFGS: 307 21:23:33 -403.345172 3.5999 BFGS: 308 21:23:33 -403.358825 3.6506 BFGS: 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BFGS: 669 21:25:40 -659.002249 103.4364 BFGS: 670 21:25:40 -660.230046 103.5581 BFGS: 671 21:25:41 -661.458958 103.7166 BFGS: 672 21:25:41 -662.687787 103.8554 BFGS: 673 21:25:42 -663.916932 104.0140 BFGS: 674 21:25:42 -665.146286 104.1613 BFGS: 675 21:25:43 -666.376650 104.3322 BFGS: 676 21:25:43 -667.606882 104.4659 BFGS: 677 21:25:44 -668.836925 104.6674 BFGS: 678 21:25:44 -670.066546 104.7857 BFGS: 679 21:25:45 -671.294827 105.0049 BFGS: 680 21:25:46 -672.521665 105.1433 BFGS: 681 21:25:46 -673.745428 105.4114 BFGS: 682 21:25:47 -674.966462 105.5730 BFGS: 683 21:25:47 -676.183903 105.9060 BFGS: 684 21:25:47 -677.397173 106.0863 BFGS: 685 21:25:48 -678.604867 106.5231 BFGS: 686 21:25:48 -679.806562 106.7223 BFGS: 687 21:25:49 -681.001208 107.3261 BFGS: 688 21:25:49 -682.189075 107.5157 BFGS: 689 21:25:50 -683.369624 108.3499 BFGS: 690 21:25:50 -684.543702 108.4412 BFGS: 691 21:25:51 -685.710262 109.5294 BFGS: 692 21:25:51 -686.871166 109.5666 BFGS: 693 21:25:52 -688.026351 110.8401 BFGS: 694 21:25:52 -689.178540 110.8937 BFGS: 695 21:25:52 -690.327929 112.1495 BFGS: 696 21:25:53 -691.477316 112.3397 BFGS: 697 21:25:53 -692.626917 113.4198 BFGS: 698 21:25:54 -693.779783 113.7366 BFGS: 699 21:25:54 -694.935907 114.6250 BFGS: 700 21:25:54 -696.097241 114.9653 BFGS: 701 21:25:55 -697.263999 115.6188 BFGS: 702 21:25:55 -698.437072 115.9796 BFGS: 703 21:25:56 -699.616316 116.4537 BFGS: 704 21:25:56 -700.803725 116.6798 BFGS: 705 21:25:57 -701.998965 116.9627 BFGS: 706 21:25:57 -703.202282 117.0617 BFGS: 707 21:25:58 -704.413265 117.1357 BFGS: 708 21:25:58 -705.633050 117.0774 BFGS: 709 21:25:59 -706.862131 116.9494 BFGS: 710 21:25:59 -708.100986 116.6963 BFGS: 711 21:26:00 -709.349597 116.3722 BFGS: 712 21:26:00 -710.607587 115.9428 BFGS: 713 21:26:01 -711.876885 115.4341 BFGS: 714 21:26:01 -713.159449 114.8025 BFGS: 715 21:26:02 -714.456968 114.1026 BFGS: 716 21:26:02 -715.769083 113.2877 BFGS: 717 21:26:03 -717.098103 112.4265 BFGS: 718 21:26:03 -718.450276 111.4124 BFGS: 719 21:26:04 -719.828041 110.3504 BFGS: 720 21:26:04 -721.236691 109.1592 BFGS: 721 21:26:05 -722.682518 107.9069 BFGS: 722 21:26:06 -724.168315 106.5558 BFGS: 723 21:26:06 -725.708455 105.0993 BFGS: 724 21:26:07 -727.314005 103.5326 BFGS: 725 21:26:07 -728.999876 101.8520 BFGS: 726 21:26:08 -730.784736 100.0313 BFGS: 727 21:26:08 -732.687586 98.0918 BFGS: 728 21:26:09 -734.740648 96.0335 BFGS: 729 21:26:09 -736.974328 93.8098 BFGS: 730 21:26:10 -739.437298 91.3987 BFGS: 731 21:26:11 -742.177751 88.8392 BFGS: 732 21:26:11 -745.257823 86.0829 BFGS: 733 21:26:11 -748.753474 83.1688 BFGS: 734 21:26:12 -752.744187 80.1252 BFGS: 735 21:26:12 -757.321380 76.9259 BFGS: 736 21:26:13 -761.919751 74.0612 BFGS: 737 21:26:13 -766.291625 71.7129 BFGS: 738 21:26:14 -770.611563 69.6079 BFGS: 739 21:26:14 -774.911786 67.7627 BFGS: 740 21:26:14 -779.250984 66.0713 BFGS: 741 21:26:15 -783.655716 64.4735 BFGS: 742 21:26:15 -788.053327 62.8863 BFGS: 743 21:26:16 -792.451147 61.2382 BFGS: 744 21:26:16 -796.833734 59.4432 BFGS: 745 21:26:17 -801.130027 57.4682 BFGS: 746 21:26:17 -805.321907 55.2361 BFGS: 747 21:26:18 -809.353499 52.6840 BFGS: 748 21:26:18 -813.184190 49.8290 BFGS: 749 21:26:18 -816.825924 46.6838 BFGS: 750 21:26:19 -820.312178 43.1814 BFGS: 751 21:26:19 -823.626152 39.3905 BFGS: 752 21:26:20 -826.853033 36.1944 BFGS: 753 21:26:20 -829.876757 36.8232 BFGS: 754 21:26:21 -832.799441 37.0438 BFGS: 755 21:26:22 -835.426858 36.8454 BFGS: 756 21:26:22 -838.012202 37.9999 BFGS: 757 21:26:23 -840.104887 40.4455 BFGS: 758 21:26:24 -842.385175 42.4769 BFGS: 759 21:26:24 -843.953438 44.0187 BFGS: 760 21:26:25 -845.882553 44.9652 BFGS: 761 21:26:26 -847.276479 45.6857 BFGS: 762 21:26:26 -848.870822 45.9138 BFGS: 763 21:26:27 -850.419060 45.9333 BFGS: 764 21:26:27 -852.139055 45.5769 BFGS: 765 21:26:28 -854.030536 46.7307 BFGS: 766 21:26:28 -855.917096 48.9059 BFGS: 767 21:26:29 -857.674704 49.7452 BFGS: 768 21:26:29 -859.462143 49.5364 BFGS: 769 21:26:29 -861.378460 48.3822 BFGS: 770 21:26:30 -863.477769 46.3549 BFGS: 771 21:26:31 -865.794004 43.5609 BFGS: 772 21:26:32 -868.326532 39.8929 BFGS: 773 21:26:32 -871.083739 35.4181 BFGS: 774 21:26:33 -874.055429 33.5226 BFGS: 775 21:26:33 -877.237686 31.7001 BFGS: 776 21:26:34 -880.643443 29.4129 BFGS: 777 21:26:34 -883.862573 28.4758 BFGS: 778 21:26:34 -886.820797 30.8743 BFGS: 779 21:26:35 -889.585610 32.8235 BFGS: 780 21:26:35 -892.222690 34.4006 BFGS: 781 21:26:36 -894.763823 35.6782 BFGS: 782 21:26:36 -897.246202 36.7354 BFGS: 783 21:26:37 -899.671588 39.0093 BFGS: 784 21:26:38 -902.084815 42.3218 BFGS: 785 21:26:38 -904.477796 45.2822 BFGS: 786 21:26:39 -906.887689 47.8864 BFGS: 787 21:26:39 -909.305599 50.1844 BFGS: 788 21:26:40 -911.751240 52.2194 BFGS: 789 21:26:40 -914.222831 53.9657 BFGS: 790 21:26:40 -916.721662 55.5144 BFGS: 791 21:26:41 -919.269307 56.7994 BFGS: 792 21:26:42 -921.850862 57.8530 BFGS: 793 21:26:42 -924.472024 58.6717 BFGS: 794 21:26:43 -927.128597 59.2574 BFGS: 795 21:26:43 -929.801775 59.6302 BFGS: 796 21:26:44 -932.521045 59.7989 BFGS: 797 21:26:45 -935.266455 59.7916 BFGS: 798 21:26:45 -938.041781 59.5994 BFGS: 799 21:26:46 -940.869316 59.3024 BFGS: 800 21:26:46 -943.742387 58.9026 BFGS: 801 21:26:47 -946.668135 58.4482 BFGS: 802 21:26:47 -949.651451 57.9279 BFGS: 803 21:26:48 -952.692999 57.4355 BFGS: 804 21:26:49 -955.822799 56.9576 BFGS: 805 21:26:49 -959.057011 56.5265 BFGS: 806 21:26:50 -962.409507 56.2214 BFGS: 807 21:26:51 -965.943281 55.9757 BFGS: 808 21:26:51 -969.658501 55.8220 BFGS: 809 21:26:52 -973.545534 55.7310 BFGS: 810 21:26:52 -977.587815 55.5160 BFGS: 811 21:26:53 -981.644942 55.0637 BFGS: 812 21:26:53 -985.527736 54.3795 BFGS: 813 21:26:54 -989.122087 53.2443 BFGS: 814 21:26:54 -991.782357 50.4607 BFGS: 815 21:26:54 -994.186764 50.4978 BFGS: 816 21:26:55 -996.462672 48.1439 BFGS: 817 21:26:56 -998.080399 47.1286 BFGS: 818 21:26:56 -999.536641 43.4234 BFGS: 819 21:26:56 -1000.693897 43.0333 BFGS: 820 21:26:57 -1002.339324 42.3883 BFGS: 821 21:26:58 -1004.103432 42.4616 BFGS: 822 21:26:58 -1006.267916 42.6645 BFGS: 823 21:26:59 -1008.731834 43.0040 BFGS: 824 21:26:59 -1011.562668 43.2299 BFGS: 825 21:26:59 -1014.717434 43.2213 BFGS: 826 21:27:00 -1018.177430 42.7781 BFGS: 827 21:27:00 -1021.900140 41.8002 BFGS: 828 21:27:01 -1025.870697 40.0549 BFGS: 829 21:27:01 -1030.034524 37.5578 BFGS: 830 21:27:02 -1034.372857 33.9723 BFGS: 831 21:27:02 -1038.857388 29.4482 BFGS: 832 21:27:03 -1042.977853 24.6260 BFGS: 833 21:27:04 -1045.916288 22.1343 BFGS: 834 21:27:04 -1047.908026 22.3017 BFGS: 835 21:27:05 -1049.485510 23.4275 BFGS: 836 21:27:05 -1050.555002 27.1401 BFGS: 837 21:27:06 -1051.684461 27.9927 BFGS: 838 21:27:07 -1052.352600 28.1330 BFGS: 839 21:27:07 -1053.198238 27.3961 BFGS: 840 21:27:08 -1053.675389 22.4673 BFGS: 841 21:27:08 -1054.228390 20.9894 BFGS: 842 21:27:09 -1054.553310 23.0926 BFGS: 843 21:27:09 -1054.903577 23.8864 BFGS: 844 21:27:10 -1055.042945 21.1557 BFGS: 845 21:27:10 -1055.145972 19.4596 BFGS: 846 21:27:11 -1055.285689 17.4960 BFGS: 847 21:27:11 -1055.482348 17.9336 BFGS: 848 21:27:12 -1055.688448 17.7225 BFGS: 849 21:27:12 -1055.909372 17.6607 BFGS: 850 21:27:13 -1056.164685 18.9882 BFGS: 851 21:27:13 -1056.459072 20.3601 BFGS: 852 21:27:14 -1056.779238 21.7373 BFGS: 853 21:27:14 -1056.990761 21.7092 BFGS: 854 21:27:15 -1057.095698 20.9453 BFGS: 855 21:27:15 -1057.179178 19.7035 BFGS: 856 21:27:16 -1057.286377 18.5060 BFGS: 857 21:27:16 -1057.571435 16.3202 BFGS: 858 21:27:17 -1058.309308 20.7476 BFGS: 859 21:27:17 -1059.164066 23.8004 BFGS: 860 21:27:18 -1060.101483 26.7535 BFGS: 861 21:27:18 -1061.110757 29.7014 BFGS: 862 21:27:19 -1062.188722 32.5971 BFGS: 863 21:27:20 -1063.333567 35.3311 BFGS: 864 21:27:20 -1064.558816 37.7163 BFGS: 865 21:27:21 -1065.924773 39.4299 BFGS: 866 21:27:21 -1067.588577 39.6333 BFGS: 867 21:27:22 -1070.233486 37.0791 BFGS: 868 21:27:22 -1074.137277 31.0668 BFGS: 869 21:27:22 -1075.928424 27.7231 BFGS: 870 21:27:23 -1077.319630 24.0113 BFGS: 871 21:27:24 -1078.342055 20.9686 BFGS: 872 21:27:24 -1079.212441 16.7247 BFGS: 873 21:27:25 -1079.749456 14.7223 BFGS: 874 21:27:25 -1080.162611 15.0437 BFGS: 875 21:27:26 -1080.398656 15.2381 BFGS: 876 21:27:26 -1080.852338 14.8886 BFGS: 877 21:27:27 -1081.227048 14.2728 BFGS: 878 21:27:28 -1081.462253 12.6030 BFGS: 879 21:27:28 -1081.727078 13.7367 BFGS: 880 21:27:29 -1082.215235 13.9759 BFGS: 881 21:27:30 -1082.881723 14.0455 BFGS: 882 21:27:30 -1083.407936 13.8912 BFGS: 883 21:27:31 -1083.933096 13.6209 BFGS: 884 21:27:32 -1084.433874 13.2447 BFGS: 885 21:27:32 -1084.936025 12.7768 BFGS: 886 21:27:33 -1085.419103 12.2260 BFGS: 887 21:27:34 -1085.899795 11.5797 BFGS: 888 21:27:34 -1086.357771 10.8210 BFGS: 889 21:27:35 -1086.799923 9.9326 BFGS: 890 21:27:35 -1087.186984 8.8888 BFGS: 891 21:27:36 -1087.480854 7.6069 BFGS: 892 21:27:37 -1087.573082 6.4339 BFGS: 893 21:27:37 -1087.584546 6.5949 BFGS: 894 21:27:38 -1087.593995 6.8626 BFGS: 895 21:27:38 -1087.597286 6.9046 BFGS: 896 21:27:39 -1087.599042 6.9388 BFGS: 897 21:27:40 -1087.599575 6.9368 BFGS: 898 21:27:40 -1087.600505 6.9269 BFGS: 899 21:27:41 -1087.601124 6.9200 BFGS: 900 21:27:41 -1087.603933 6.8970 BFGS: 901 21:27:42 -1087.609678 6.8626 BFGS: 902 21:27:42 -1087.624670 6.8100 BFGS: 903 21:27:42 -1087.665509 6.7108 BFGS: 904 21:27:43 -1087.767543 6.5407 BFGS: 905 21:27:43 -1088.018630 6.2761 BFGS: 906 21:27:44 -1088.549926 11.4349 BFGS: 907 21:27:44 -1089.151983 13.9611 BFGS: 908 21:27:45 -1089.693934 14.2400 BFGS: 909 21:27:46 -1090.200065 13.2686 BFGS: 910 21:27:46 -1090.632192 11.4510 BFGS: 911 21:27:47 -1090.946989 8.8405 BFGS: 912 21:27:47 -1091.036276 7.7064 BFGS: 913 21:27:48 -1091.041564 7.5822 BFGS: 914 21:27:48 -1091.045252 7.5316 BFGS: 915 21:27:49 -1091.046277 7.4940 BFGS: 916 21:27:49 -1091.048819 7.4235 BFGS: 917 21:27:50 -1091.051078 7.3700 BFGS: 918 21:27:50 -1091.060126 7.2362 BFGS: 919 21:27:51 -1091.079507 7.0260 BFGS: 920 21:27:51 -1091.132370 6.6415 BFGS: 921 21:27:52 -1091.262217 5.9934 BFGS: 922 21:27:52 -1091.579735 7.5228 BFGS: 923 21:27:53 -1092.275595 9.4668 BFGS: 924 21:27:53 -1093.206215 10.0109 BFGS: 925 21:27:54 -1093.989263 8.9455 BFGS: 926 21:27:55 -1094.654588 6.5967 BFGS: 927 21:27:55 -1095.117844 3.8662 BFGS: 928 21:27:56 -1095.232555 2.7758 BFGS: 929 21:27:56 -1095.241128 2.5073 BFGS: 930 21:27:57 -1095.245063 2.7596 BFGS: 931 21:27:57 -1095.246561 2.8879 BFGS: 932 21:27:58 -1095.247110 3.0291 BFGS: 933 21:27:58 -1095.247192 3.0338 BFGS: 934 21:27:59 -1095.247397 3.0540 BFGS: 935 21:27:59 -1095.247642 3.0660 BFGS: 936 21:28:00 -1095.248380 3.0859 BFGS: 937 21:28:00 -1095.250051 3.1073 BFGS: 938 21:28:01 -1095.254424 3.1276 BFGS: 939 21:28:01 -1095.265209 3.3104 BFGS: 940 21:28:02 -1095.291345 4.5362 BFGS: 941 21:28:02 -1095.348096 5.8314 BFGS: 942 21:28:03 -1095.445411 6.1923 BFGS: 943 21:28:03 -1095.547269 4.2439 BFGS: 944 21:28:04 -1095.592914 1.2761 BFGS: 945 21:28:04 -1095.599523 0.1063 BFGS: 946 21:28:05 -1095.599838 0.0306 BFGS: 947 21:28:05 -1095.599846 0.0139 BFGS: 948 21:28:06 -1095.599847 0.0037 BFGS: 949 21:28:06 -1095.599847 0.0007 BFGS: 950 21:28:07 -1095.599847 0.0002 BFGS: 951 21:28:07 -1095.599847 0.0000 BFGS: 952 21:28:08 -1095.599847 0.0000 BFGS: 953 21:28:08 -1095.599847 0.0000 BFGS: 954 21:28:09 -1095.599847 0.0000 BFGS: 955 21:28:10 -1095.599847 0.0000 BFGS: 956 21:28:10 -1095.599847 0.0000 BFGS: 957 21:28:11 -1095.599847 0.0000 BFGS: 958 21:28:11 -1095.599847 0.0000 BFGS: 959 21:28:12 -1095.599847 0.0000 BFGS: 960 21:28:12 -1095.599847 0.0000 Minimization converged after 960 steps. Maximum force component: 1.012815418140775e-08 eV/Angstrom Maximum stress component: 1.7093779687851558e-09 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 = [[0.00000000e+00 8.61116719e-01 4.29854379e-01] [1.42450187e-32 1.38883281e-01 9.29854379e-01] [5.00000000e-01 3.61116719e-01 4.29854379e-01] [5.00000000e-01 6.38883281e-01 9.29854379e-01] [0.00000000e+00 8.82685662e-01 1.17758170e-01] [0.00000000e+00 1.17314338e-01 6.17758170e-01] [5.00000000e-01 3.82685662e-01 1.17758170e-01] [5.00000000e-01 6.17314338e-01 6.17758170e-01] [4.25178511e-34 6.35720649e-01 4.00550696e-02] [2.89884267e-35 3.64279351e-01 5.40055070e-01] [5.00000000e-01 1.35720649e-01 4.00550696e-02] [5.00000000e-01 8.64279351e-01 5.40055070e-01] [2.00046368e-01 7.17458070e-01 9.84576325e-02] [7.99953632e-01 2.82541930e-01 5.98457633e-01] [2.00046368e-01 2.82541930e-01 5.98457633e-01] [7.99953632e-01 7.17458070e-01 9.84576325e-02] [7.00046368e-01 2.17458070e-01 9.84576325e-02] [2.99953632e-01 7.82541930e-01 5.98457633e-01] [7.00046368e-01 7.82541930e-01 5.98457633e-01] [2.99953632e-01 2.17458070e-01 9.84576325e-02] [8.79937408e-01 8.57856180e-01 2.17335970e-01] [1.20062592e-01 1.42143820e-01 7.17335970e-01] [8.79937408e-01 1.42143820e-01 7.17335970e-01] [1.20062592e-01 8.57856180e-01 2.17335970e-01] [3.79937408e-01 3.57856180e-01 2.17335970e-01] [6.20062592e-01 6.42143820e-01 7.17335970e-01] [3.79937408e-01 6.42143820e-01 7.17335970e-01] [6.20062592e-01 3.57856180e-01 2.17335970e-01] [0.00000000e+00 3.61018293e-01 2.07924742e-01] [0.00000000e+00 6.38981707e-01 7.07924742e-01] [5.00000000e-01 8.61018293e-01 2.07924742e-01] [5.00000000e-01 1.38981707e-01 7.07924742e-01]] cellpar = Cell([2.527623920816056, 1.8759669577737677, 5.122711666913855]) forces = [[ 0.00000000e+00 -1.83515211e-09 1.07695845e-09] [ 0.00000000e+00 1.83515211e-09 1.07695845e-09] [ 0.00000000e+00 -1.83515211e-09 1.07695845e-09] [ 0.00000000e+00 1.83515211e-09 1.07695845e-09] [ 0.00000000e+00 -5.09350265e-10 -1.01281542e-08] [ 0.00000000e+00 5.09350265e-10 -1.01281542e-08] [ 0.00000000e+00 -5.09350265e-10 -1.01281542e-08] [ 0.00000000e+00 5.09350265e-10 -1.01281542e-08] [ 0.00000000e+00 2.48686084e-09 1.00935827e-08] [ 0.00000000e+00 -2.48686084e-09 1.00935827e-08] [ 1.59515496e-29 2.48686084e-09 1.00935827e-08] [-1.59515496e-29 -2.48686084e-09 1.00935827e-08] [ 1.45304711e-09 -2.17166634e-10 -2.55088985e-09] [-1.45304711e-09 2.17166634e-10 -2.55088985e-09] [ 1.45304711e-09 2.17166634e-10 -2.55088985e-09] [-1.45304711e-09 -2.17166634e-10 -2.55088985e-09] [ 1.45304711e-09 -2.17166634e-10 -2.55088985e-09] [-1.45304711e-09 2.17166634e-10 -2.55088985e-09] [ 1.45304711e-09 2.17166634e-10 -2.55088985e-09] [-1.45304711e-09 -2.17166634e-10 -2.55088985e-09] [-4.78957241e-10 1.58874725e-09 3.65097005e-09] [ 4.78957241e-10 -1.58874725e-09 3.65097005e-09] [-4.78957241e-10 -1.58874725e-09 3.65097005e-09] [ 4.78957241e-10 1.58874725e-09 3.65097005e-09] [-4.78957241e-10 1.58874725e-09 3.65097005e-09] [ 4.78957241e-10 -1.58874725e-09 3.65097005e-09] [-4.78957241e-10 -1.58874725e-09 3.65097005e-09] [ 4.78957241e-10 1.58874725e-09 3.65097005e-09] [ 0.00000000e+00 -1.00745779e-09 -3.24254582e-09] [ 0.00000000e+00 1.00745779e-09 -3.24254582e-09] [ 0.00000000e+00 -1.00745779e-09 -3.24254582e-09] [ 0.00000000e+00 1.00745779e-09 -3.24254582e-09]] stress = [6.31824727e-10 1.70937797e-09 1.81827480e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -34.2374952278284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB6C_oC32_36_a_2a2b_a, while relaxed is AB6C_tI16_107_a_2ad_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2