element(s): ['B', 'H', 'N'] AFLOW prototype label: A3B12C_oC64_63_cf_2f2gh_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.294', '1.1413628', '1.171785', '0.89843611', '0.3198217', '0.28561857', '0.64491064', '0.14691893', '0.58406442', '0.60907057', '0.65118382', '0.86040837', '0.97671376', '0.61535453', '0.74803599', '0.64049161', '0.844744', '0.59480754'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.89843611 0.25 ] [0. 0.28561857 0.64491064] [0. 0.14691893 0.58406442] [0. 0.60907057 0.65118382] [0.86040837 0.97671376 0.25 ] [0.61535453 0.74803599 0.25 ] [0.64049161 0.844744 0.59480754] [0. 0.3198217 0.25 ]] spacegroup = 63 cell = [[7.294, 0, 0], [0, 8.3251, 0], [0, 0, 8.547]] ========================================= Step Time Energy fmax BFGS: 0 17:11:11 -268.169553 10.859496 BFGS: 1 17:11:12 -277.644114 8.749986 BFGS: 2 17:11:12 -282.986560 8.117288 BFGS: 3 17:11:12 -287.561928 8.429859 BFGS: 4 17:11:12 -291.307222 8.611603 BFGS: 5 17:11:13 -294.130878 7.455875 BFGS: 6 17:11:13 -296.005149 6.055948 BFGS: 7 17:11:14 -295.361722 19.865659 BFGS: 8 17:11:14 -297.752896 6.732274 BFGS: 9 17:11:14 -298.455913 2.054229 BFGS: 10 17:11:15 -298.617759 0.667610 BFGS: 11 17:11:15 -298.649461 0.503576 BFGS: 12 17:11:15 -298.679411 0.391204 BFGS: 13 17:11:16 -298.845105 0.971407 BFGS: 14 17:11:16 -299.007240 1.580934 BFGS: 15 17:11:17 -299.172353 2.044953 BFGS: 16 17:11:17 -299.334526 2.409646 BFGS: 17 17:11:18 -299.485419 2.710822 BFGS: 18 17:11:18 -299.618241 2.970776 BFGS: 19 17:11:18 -299.730853 3.199259 BFGS: 20 17:11:19 -299.827695 3.416608 BFGS: 21 17:11:19 -299.915966 3.592187 BFGS: 22 17:11:19 -300.010423 3.737169 BFGS: 23 17:11:20 -300.113277 3.871305 BFGS: 24 17:11:20 -300.230824 4.105837 BFGS: 25 17:11:20 -300.362932 4.309458 BFGS: 26 17:11:21 -300.505059 4.495540 BFGS: 27 17:11:21 -300.657310 4.664059 BFGS: 28 17:11:21 -300.818784 4.821989 BFGS: 29 17:11:22 -300.989195 4.969039 BFGS: 30 17:11:22 -301.167015 5.109337 BFGS: 31 17:11:23 -301.353221 5.240678 BFGS: 32 17:11:23 -301.545351 5.373373 BFGS: 33 17:11:23 -301.746817 5.497618 BFGS: 34 17:11:24 -301.950379 5.626140 BFGS: 35 17:11:24 -302.158809 5.746456 BFGS: 36 17:11:25 -302.372275 5.867298 BFGS: 37 17:11:25 -302.591277 5.983850 BFGS: 38 17:11:26 -302.816306 6.098252 BFGS: 39 17:11:26 -303.047782 6.238425 BFGS: 40 17:11:26 -303.286013 6.385961 BFGS: 41 17:11:27 -303.531184 6.527498 BFGS: 42 17:11:27 -303.783349 6.663474 BFGS: 43 17:11:28 -304.042442 6.794454 BFGS: 44 17:11:28 -304.308278 6.921027 BFGS: 45 17:11:28 -304.580563 7.043815 BFGS: 46 17:11:29 -304.858993 7.163433 BFGS: 47 17:11:29 -305.142809 7.280620 BFGS: 48 17:11:30 -305.431466 7.399021 BFGS: 49 17:11:30 -305.724218 7.512988 BFGS: 50 17:11:30 -306.020392 7.625943 BFGS: 51 17:11:31 -306.318952 7.737969 BFGS: 52 17:11:31 -306.618096 7.849057 BFGS: 53 17:11:32 -306.919702 7.956974 BFGS: 54 17:11:32 -307.226280 8.066808 BFGS: 55 17:11:33 -307.538617 8.174893 BFGS: 56 17:11:33 -307.857384 8.280827 BFGS: 57 17:11:34 -308.185696 8.384149 BFGS: 58 17:11:34 -308.528846 8.484117 BFGS: 59 17:11:35 -308.888589 8.580873 BFGS: 60 17:11:35 -309.270438 8.679391 BFGS: 61 17:11:35 -309.683613 8.768555 BFGS: 62 17:11:36 -310.132493 8.854727 BFGS: 63 17:11:36 -310.628185 8.937729 BFGS: 64 17:11:36 -311.186324 9.017689 BFGS: 65 17:11:37 -311.831791 9.095128 BFGS: 66 17:11:37 -312.597592 9.215917 BFGS: 67 17:11:38 -313.540224 9.374890 BFGS: 68 17:11:38 -314.764255 9.544848 BFGS: 69 17:11:39 -316.484891 9.741469 BFGS: 70 17:11:39 -319.237613 9.974141 BFGS: 71 17:11:39 -324.741671 11.078085 BFGS: 72 17:11:40 -333.580382 15.245514 BFGS: 73 17:11:40 -347.927057 19.963820 BFGS: 74 17:11:41 -347.850910 59.865177 BFGS: 75 17:11:41 -357.882798 11.190286 BFGS: 76 17:11:41 -360.991758 11.886138 BFGS: 77 17:11:41 -366.518408 12.788283 BFGS: 78 17:11:42 -374.116071 13.534819 BFGS: 79 17:11:42 -383.258009 12.835427 BFGS: 80 17:11:42 -392.148245 12.197215 BFGS: 81 17:11:43 -399.007799 16.074874 BFGS: 82 17:11:43 -412.819604 22.907336 BFGS: 83 17:11:43 -427.634545 30.427664 BFGS: 84 17:11:43 -442.359101 26.816111 BFGS: 85 17:11:43 -442.737267 42.084953 BFGS: 86 17:11:44 -448.164506 17.651046 BFGS: 87 17:11:44 -452.018435 18.440542 BFGS: 88 17:11:44 -455.908106 19.953946 BFGS: 89 17:11:44 -459.687377 21.338053 BFGS: 90 17:11:44 -463.350919 22.613738 BFGS: 91 17:11:44 -466.713551 22.993593 BFGS: 92 17:11:45 -469.929906 22.010853 BFGS: 93 17:11:45 -474.117515 20.051901 BFGS: 94 17:11:45 -478.654385 20.284221 BFGS: 95 17:11:45 -486.508926 29.468887 BFGS: 96 17:11:46 -484.399423 72.947928 BFGS: 97 17:11:46 -491.556997 16.315870 BFGS: 98 17:11:47 -493.246680 14.077434 BFGS: 99 17:11:47 -494.907199 10.413410 BFGS: 100 17:11:48 -495.755016 9.604854 BFGS: 101 17:11:48 -496.420192 8.865458 BFGS: 102 17:11:48 -497.055177 9.432884 BFGS: 103 17:11:49 -497.654949 9.625852 BFGS: 104 17:11:49 -498.214263 10.034123 BFGS: 105 17:11:50 -498.747022 10.557835 BFGS: 106 17:11:50 -499.264480 11.250395 BFGS: 107 17:11:50 -499.775573 11.907501 BFGS: 108 17:11:51 -500.284731 12.524136 BFGS: 109 17:11:51 -500.796314 13.095387 BFGS: 110 17:11:52 -501.311423 13.616287 BFGS: 111 17:11:52 -501.830939 14.092870 BFGS: 112 17:11:52 -502.355154 14.528940 BFGS: 113 17:11:53 -502.884108 14.929267 BFGS: 114 17:11:53 -503.417656 15.297980 BFGS: 115 17:11:54 -503.955569 15.638849 BFGS: 116 17:11:54 -504.497572 15.955154 BFGS: 117 17:11:54 -505.043374 16.249748 BFGS: 118 17:11:55 -505.592684 16.525093 BFGS: 119 17:11:56 -506.145221 16.783310 BFGS: 120 17:11:56 -506.700716 17.026229 BFGS: 121 17:11:56 -507.258987 17.255427 BFGS: 122 17:11:57 -507.819238 17.471892 BFGS: 123 17:11:58 -508.382138 17.678348 BFGS: 124 17:11:58 -508.947115 17.874195 BFGS: 125 17:11:58 -509.513962 18.060888 BFGS: 126 17:11:59 -510.082470 18.239075 BFGS: 127 17:11:59 -510.652469 18.409448 BFGS: 128 17:12:00 -511.223816 18.572588 BFGS: 129 17:12:00 -511.796283 18.728553 BFGS: 130 17:12:00 -512.369789 18.878815 BFGS: 131 17:12:01 -512.944375 19.023086 BFGS: 132 17:12:01 -513.518669 19.163787 BFGS: 133 17:12:02 -514.094197 19.297734 BFGS: 134 17:12:02 -514.669628 19.426551 BFGS: 135 17:12:02 -515.245881 19.551210 BFGS: 136 17:12:03 -515.821694 19.670876 BFGS: 137 17:12:03 -516.397875 19.787243 BFGS: 138 17:12:04 -516.974365 19.904704 BFGS: 139 17:12:04 -517.551391 20.010221 BFGS: 140 17:12:04 -518.127858 20.115034 BFGS: 141 17:12:05 -518.704433 20.216602 BFGS: 142 17:12:05 -519.280763 20.315057 BFGS: 143 17:12:06 -519.856171 20.413991 BFGS: 144 17:12:06 -520.432574 20.504760 BFGS: 145 17:12:07 -521.009009 20.592236 BFGS: 146 17:12:07 -521.584851 20.674835 BFGS: 147 17:12:07 -522.160067 20.753224 BFGS: 148 17:12:08 -522.734685 20.827567 BFGS: 149 17:12:08 -523.308605 20.898380 BFGS: 150 17:12:09 -523.881803 20.965909 BFGS: 151 17:12:09 -524.454247 21.030423 BFGS: 152 17:12:09 -525.025916 21.092155 BFGS: 153 17:12:10 -525.596794 21.151333 BFGS: 154 17:12:10 -526.167146 21.208174 BFGS: 155 17:12:10 -526.738026 21.271526 BFGS: 156 17:12:11 -527.310339 21.319595 BFGS: 157 17:12:12 -527.881114 21.368073 BFGS: 158 17:12:12 -528.451127 21.414654 BFGS: 159 17:12:12 -529.020451 21.460322 BFGS: 160 17:12:13 -529.589296 21.505515 BFGS: 161 17:12:13 -530.157830 21.550820 BFGS: 162 17:12:14 -530.726214 21.596745 BFGS: 163 17:12:14 -531.294537 21.643602 BFGS: 164 17:12:14 -531.862825 21.691351 BFGS: 165 17:12:15 -532.431087 21.739926 BFGS: 166 17:12:15 -532.999327 21.789285 BFGS: 167 17:12:15 -533.567551 21.839406 BFGS: 168 17:12:16 -534.135824 21.898298 BFGS: 169 17:12:17 -534.705034 21.945884 BFGS: 170 17:12:18 -535.275442 22.000646 BFGS: 171 17:12:18 -535.846294 22.071520 BFGS: 172 17:12:19 -536.420883 22.123612 BFGS: 173 17:12:19 -536.994976 22.180793 BFGS: 174 17:12:20 -537.568421 22.243124 BFGS: 175 17:12:20 -538.143443 22.298146 BFGS: 176 17:12:21 -538.718723 22.353750 BFGS: 177 17:12:21 -539.295201 22.409265 BFGS: 178 17:12:22 -539.871765 22.465822 BFGS: 179 17:12:22 -540.448733 22.521818 BFGS: 180 17:12:23 -541.026300 22.577020 BFGS: 181 17:12:23 -541.604868 22.630743 BFGS: 182 17:12:24 -542.185148 22.681833 BFGS: 183 17:12:24 -542.768588 22.727842 BFGS: 184 17:12:25 -543.358905 22.761827 BFGS: 185 17:12:25 -543.968512 22.750943 BFGS: 186 17:12:25 -544.651786 22.746727 BFGS: 187 17:12:26 -545.325797 22.750513 BFGS: 188 17:12:26 -545.999264 22.758196 BFGS: 189 17:12:26 -546.674310 22.767289 BFGS: 190 17:12:27 -547.353078 22.776285 BFGS: 191 17:12:27 -548.037783 22.784394 BFGS: 192 17:12:28 -548.730824 22.791049 BFGS: 193 17:12:28 -549.434939 22.795728 BFGS: 194 17:12:28 -550.153384 22.797907 BFGS: 195 17:12:29 -550.890153 22.797044 BFGS: 196 17:12:29 -551.650255 22.792585 BFGS: 197 17:12:30 -552.440100 22.783970 BFGS: 198 17:12:30 -553.268021 22.770667 BFGS: 199 17:12:30 -554.145781 22.752222 BFGS: 200 17:12:31 -555.086307 22.727159 BFGS: 201 17:12:31 -556.110958 22.698215 BFGS: 202 17:12:31 -557.246858 22.664361 BFGS: 203 17:12:31 -558.529692 22.628572 BFGS: 204 17:12:31 -560.009391 22.595111 BFGS: 205 17:12:32 -561.752385 22.573249 BFGS: 206 17:12:32 -563.842847 22.592136 BFGS: 207 17:12:33 -566.392412 22.629977 BFGS: 208 17:12:33 -569.537591 22.749461 BFGS: 209 17:12:33 -573.457246 22.973181 BFGS: 210 17:12:34 -578.380087 23.349528 BFGS: 211 17:12:34 -584.605513 23.940851 BFGS: 212 17:12:35 -592.631207 26.155003 BFGS: 213 17:12:35 -603.106370 30.460070 BFGS: 214 17:12:35 -616.769268 34.812225 BFGS: 215 17:12:36 -634.077489 36.532668 BFGS: 216 17:12:37 -652.821907 31.690901 BFGS: 217 17:12:37 -658.181966 32.291794 BFGS: 218 17:12:37 -660.717105 32.523364 BFGS: 219 17:12:38 -662.776109 32.723366 BFGS: 220 17:12:38 -664.616636 32.906394 BFGS: 221 17:12:39 -666.302188 33.074957 BFGS: 222 17:12:40 -667.873720 33.231602 BFGS: 223 17:12:40 -669.355415 33.377192 BFGS: 224 17:12:41 -670.765392 33.511960 BFGS: 225 17:12:41 -672.116696 33.636369 BFGS: 226 17:12:42 -673.419495 33.751109 BFGS: 227 17:12:42 -674.681472 33.857152 BFGS: 228 17:12:43 -675.908613 33.955458 BFGS: 229 17:12:43 -677.105776 34.046907 BFGS: 230 17:12:44 -678.275205 34.134597 BFGS: 231 17:12:44 -679.421904 34.214123 BFGS: 232 17:12:44 -680.544641 34.288813 BFGS: 233 17:12:45 -681.646743 34.356094 BFGS: 234 17:12:45 -682.725798 34.418548 BFGS: 235 17:12:45 -683.784999 34.471913 BFGS: 236 17:12:45 -684.821496 34.519322 BFGS: 237 17:12:46 -685.837675 34.555856 BFGS: 238 17:12:46 -686.830335 34.585221 BFGS: 239 17:12:46 -687.802009 34.601750 BFGS: 240 17:12:47 -688.749263 34.610496 BFGS: 241 17:12:48 -689.675397 34.604535 BFGS: 242 17:12:48 -690.576774 34.591246 BFGS: 243 17:12:49 -691.456013 34.569901 BFGS: 244 17:12:49 -692.313781 34.533866 BFGS: 245 17:12:49 -693.150296 34.485262 BFGS: 246 17:12:50 -693.965971 34.425841 BFGS: 247 17:12:51 -694.762008 34.355532 BFGS: 248 17:12:51 -695.538990 34.276008 BFGS: 249 17:12:51 -696.298470 34.186636 BFGS: 250 17:12:52 -697.040953 34.089789 BFGS: 251 17:12:52 -697.768092 33.985007 BFGS: 252 17:12:53 -698.480496 33.873173 BFGS: 253 17:12:53 -699.179374 33.754953 BFGS: 254 17:12:53 -699.865755 33.630813 BFGS: 255 17:12:54 -700.540509 33.501501 BFGS: 256 17:12:56 -701.204596 33.367286 BFGS: 257 17:12:56 -701.858716 33.228998 BFGS: 258 17:12:56 -702.503829 33.086570 BFGS: 259 17:12:57 -703.140291 32.942194 BFGS: 260 17:12:57 -703.769536 32.792829 BFGS: 261 17:12:58 -704.391028 32.642260 BFGS: 262 17:12:58 -705.006792 32.486358 BFGS: 263 17:12:58 -705.615224 32.331960 BFGS: 264 17:12:58 -706.219966 32.169597 BFGS: 265 17:12:58 -706.816816 32.013785 BFGS: 266 17:12:58 -707.413183 31.843317 BFGS: 267 17:12:58 -707.999078 31.690033 BFGS: 268 17:12:59 -708.590232 31.507463 BFGS: 269 17:12:59 -709.165141 31.361632 BFGS: 270 17:12:59 -709.753329 31.165801 BFGS: 271 17:12:59 -710.320858 31.021148 BFGS: 272 17:12:59 -710.902243 30.826829 BFGS: 273 17:12:59 -711.468046 30.669923 BFGS: 274 17:12:59 -712.041709 30.483824 BFGS: 275 17:12:59 -712.607164 30.315603 BFGS: 276 17:12:59 -713.176069 30.133541 BFGS: 277 17:13:00 -713.741128 29.958967 BFGS: 278 17:13:00 -714.307859 29.777870 BFGS: 279 17:13:00 -714.873092 29.599797 BFGS: 280 17:13:01 -715.439588 29.418522 BFGS: 281 17:13:01 -716.006033 29.238472 BFGS: 282 17:13:01 -716.573954 29.056842 BFGS: 283 17:13:02 -717.142897 28.875805 BFGS: 284 17:13:02 -717.713823 28.694105 BFGS: 285 17:13:02 -718.286969 28.515644 BFGS: 286 17:13:03 -718.860740 28.337446 BFGS: 287 17:13:03 -719.438987 28.156048 BFGS: 288 17:13:04 -720.019640 27.977095 BFGS: 289 17:13:04 -720.605098 27.797510 BFGS: 290 17:13:04 -721.192913 27.628213 BFGS: 291 17:13:05 -721.785536 27.455165 BFGS: 292 17:13:05 -722.383870 27.280131 BFGS: 293 17:13:06 -722.987214 27.106826 BFGS: 294 17:13:06 -723.596425 26.934883 BFGS: 295 17:13:07 -724.211832 26.765127 BFGS: 296 17:13:07 -724.833714 26.597596 BFGS: 297 17:13:07 -725.462755 26.432459 BFGS: 298 17:13:08 -726.098550 26.270607 BFGS: 299 17:13:08 -726.741990 26.111295 BFGS: 300 17:13:09 -727.392831 25.955363 BFGS: 301 17:13:09 -728.051671 25.802468 BFGS: 302 17:13:10 -728.718476 25.653176 BFGS: 303 17:13:10 -729.393775 25.504456 BFGS: 304 17:13:10 -730.076336 25.362190 BFGS: 305 17:13:10 -730.767730 25.223564 BFGS: 306 17:13:11 -731.466592 25.086921 BFGS: 307 17:13:11 -732.174018 24.955879 BFGS: 308 17:13:12 -732.887842 24.829969 BFGS: 309 17:13:12 -733.609638 24.707601 BFGS: 310 17:13:13 -734.336549 24.590075 BFGS: 311 17:13:13 -735.070849 24.477045 BFGS: 312 17:13:13 -735.809503 24.369348 BFGS: 313 17:13:14 -736.554097 24.265874 BFGS: 314 17:13:15 -737.300482 24.168232 BFGS: 315 17:13:15 -738.048989 24.076069 BFGS: 316 17:13:16 -738.800303 23.990196 BFGS: 317 17:13:16 -739.555308 23.911155 BFGS: 318 17:13:17 -740.311332 23.845712 BFGS: 319 17:13:17 -741.070375 23.785699 BFGS: 320 17:13:18 -741.834393 23.731239 BFGS: 321 17:13:19 -742.604315 23.680900 BFGS: 322 17:13:19 -743.377934 23.635127 BFGS: 323 17:13:20 -744.157812 23.593623 BFGS: 324 17:13:20 -744.942490 23.556661 BFGS: 325 17:13:21 -745.734329 23.524844 BFGS: 326 17:13:21 -746.532114 23.498259 BFGS: 327 17:13:22 -747.338120 23.478231 BFGS: 328 17:13:22 -748.151532 23.464651 BFGS: 329 17:13:23 -748.976319 23.457036 BFGS: 330 17:13:24 -749.808414 23.460237 BFGS: 331 17:13:25 -750.652417 23.473728 BFGS: 332 17:13:25 -751.506529 23.494591 BFGS: 333 17:13:26 -752.377226 23.530822 BFGS: 334 17:13:27 -753.257826 23.578730 BFGS: 335 17:13:28 -754.156569 23.645383 BFGS: 336 17:13:28 -755.068961 23.723879 BFGS: 337 17:13:29 -756.002950 23.824859 BFGS: 338 17:13:29 -756.954861 23.939106 BFGS: 339 17:13:30 -757.932023 24.079193 BFGS: 340 17:13:31 -758.933640 24.233614 BFGS: 341 17:13:32 -759.965279 24.417650 BFGS: 342 17:13:33 -761.025881 24.618920 BFGS: 343 17:13:34 -762.119251 24.844126 BFGS: 344 17:13:34 -763.247716 25.087841 BFGS: 345 17:13:35 -764.413037 25.354815 BFGS: 346 17:13:35 -765.615275 25.635676 BFGS: 347 17:13:36 -766.854878 25.932411 BFGS: 348 17:13:37 -768.128352 26.232292 BFGS: 349 17:13:38 -769.432659 26.533425 BFGS: 350 17:13:38 -770.758998 26.818340 BFGS: 351 17:13:39 -772.099076 27.080660 BFGS: 352 17:13:39 -773.438091 27.297896 BFGS: 353 17:13:40 -774.759770 27.457611 BFGS: 354 17:13:41 -776.036670 27.517196 BFGS: 355 17:13:41 -777.280521 27.526510 BFGS: 356 17:13:42 -778.492155 27.462498 BFGS: 357 17:13:42 -779.673602 27.321160 BFGS: 358 17:13:43 -780.822662 27.088580 BFGS: 359 17:13:43 -781.941862 26.762990 BFGS: 360 17:13:44 -783.029734 26.333901 BFGS: 361 17:13:44 -784.089576 25.805826 BFGS: 362 17:13:45 -785.119881 25.170192 BFGS: 363 17:13:46 -786.124549 24.439446 BFGS: 364 17:13:46 -787.101127 23.603792 BFGS: 365 17:13:47 -788.054393 23.075613 BFGS: 366 17:13:47 -788.980264 22.827647 BFGS: 367 17:13:48 -789.885589 22.462659 BFGS: 368 17:13:48 -790.764517 22.100778 BFGS: 369 17:13:49 -791.625388 21.604967 BFGS: 370 17:13:49 -792.459774 21.155436 BFGS: 371 17:13:49 -793.282451 20.508374 BFGS: 372 17:13:50 -794.076156 20.016896 BFGS: 373 17:13:51 -794.869397 19.176356 BFGS: 374 17:13:52 -795.625708 18.721942 BFGS: 375 17:13:52 -796.397480 17.646886 BFGS: 376 17:13:52 -797.125432 17.199258 BFGS: 377 17:13:53 -797.871883 16.125660 BFGS: 378 17:13:53 -798.595752 15.419434 BFGS: 379 17:13:54 -799.256764 14.569287 BFGS: 380 17:13:54 -799.869516 13.847250 BFGS: 381 17:13:55 -800.445346 13.138065 BFGS: 382 17:13:55 -800.987385 12.466556 BFGS: 383 17:13:56 -801.508536 11.855174 BFGS: 384 17:13:57 -802.005336 11.251561 BFGS: 385 17:13:57 -802.487807 10.707090 BFGS: 386 17:13:58 -802.951649 10.165380 BFGS: 387 17:13:58 -803.404103 10.133334 BFGS: 388 17:13:59 -803.841106 10.119571 BFGS: 389 17:13:59 -804.267758 10.226986 BFGS: 390 17:13:59 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-1441.442089 25.342461 BFGS: 1330 17:22:45 -1441.778122 25.567133 BFGS: 1331 17:22:46 -1442.102545 25.789938 BFGS: 1332 17:22:46 -1442.413964 26.007946 BFGS: 1333 17:22:47 -1442.713248 26.220104 BFGS: 1334 17:22:47 -1442.998983 26.424179 BFGS: 1335 17:22:48 -1443.272117 26.620811 BFGS: 1336 17:22:48 -1443.531370 26.804766 BFGS: 1337 17:22:48 -1443.777544 26.974859 BFGS: 1338 17:22:50 -1444.009464 27.130039 BFGS: 1339 17:22:50 -1444.228160 27.267439 BFGS: 1340 17:22:51 -1444.432520 27.386575 BFGS: 1341 17:22:51 -1444.623983 27.481769 BFGS: 1342 17:22:52 -1444.801460 27.554823 BFGS: 1343 17:22:52 -1444.967038 27.598250 BFGS: 1344 17:22:53 -1445.119758 27.611041 BFGS: 1345 17:22:54 -1445.263116 27.584183 BFGS: 1346 17:22:54 -1445.397660 27.520030 BFGS: 1347 17:22:55 -1445.528419 27.394995 BFGS: 1348 17:22:56 -1445.658909 27.208505 BFGS: 1349 17:22:56 -1445.800570 26.911715 BFGS: 1350 17:22:57 -1445.962829 26.497565 BFGS: 1351 17:22:58 -1446.174033 25.826056 BFGS: 1352 17:22:58 -1446.462091 24.841229 BFGS: 1353 17:22:59 -1446.952710 22.821885 BFGS: 1354 17:22:59 -1447.634484 19.511176 BFGS: 1355 17:23:00 -1448.142711 17.012721 BFGS: 1356 17:23:00 -1448.654412 15.600200 BFGS: 1357 17:23:01 -1449.046433 15.589009 BFGS: 1358 17:23:01 -1449.407441 15.489473 BFGS: 1359 17:23:02 -1449.750081 15.318334 BFGS: 1360 17:23:03 -1450.086139 15.097006 BFGS: 1361 17:23:03 -1450.419098 14.826769 BFGS: 1362 17:23:04 -1450.752583 14.517464 BFGS: 1363 17:23:04 -1451.088315 14.174816 BFGS: 1364 17:23:05 -1451.429569 13.800086 BFGS: 1365 17:23:05 -1451.779471 13.402556 BFGS: 1366 17:23:05 -1452.143993 12.989081 BFGS: 1367 17:23:06 -1452.531852 12.574968 BFGS: 1368 17:23:07 -1452.962822 12.182737 BFGS: 1369 17:23:07 -1453.486315 11.862231 BFGS: 1370 17:23:08 -1454.163599 11.836201 BFGS: 1371 17:23:09 -1454.997328 12.221489 BFGS: 1372 17:23:09 -1455.773278 12.504954 BFGS: 1373 17:23:09 -1456.391118 12.519760 BFGS: 1374 17:23:10 -1456.998386 12.430695 BFGS: 1375 17:23:11 -1457.626762 12.931476 BFGS: 1376 17:23:11 -1458.292726 13.575983 BFGS: 1377 17:23:12 -1459.008178 14.240439 BFGS: 1378 17:23:12 -1459.783759 14.915678 BFGS: 1379 17:23:13 -1460.626332 15.632098 BFGS: 1380 17:23:13 -1461.542894 16.386474 BFGS: 1381 17:23:14 -1462.540104 17.214484 BFGS: 1382 17:23:15 -1463.623331 18.124299 BFGS: 1383 17:23:15 -1464.795299 19.142246 BFGS: 1384 17:23:16 -1465.993023 20.230694 BFGS: 1385 17:23:16 -1467.154280 21.326233 BFGS: 1386 17:23:17 -1468.301365 22.447324 BFGS: 1387 17:23:17 -1469.449329 23.586960 BFGS: 1388 17:23:17 -1470.607381 24.728700 BFGS: 1389 17:23:18 -1471.805024 25.847746 BFGS: 1390 17:23:18 -1473.068213 26.943878 BFGS: 1391 17:23:19 -1474.424257 27.878618 BFGS: 1392 17:23:19 -1475.936123 28.503575 BFGS: 1393 17:23:20 -1477.798121 28.427626 BFGS: 1394 17:23:20 -1480.481953 26.849077 BFGS: 1395 17:23:21 -1484.758074 22.019092 BFGS: 1396 17:23:21 -1487.107553 19.403602 BFGS: 1397 17:23:22 -1489.262880 17.446326 BFGS: 1398 17:23:22 -1491.296504 15.749780 BFGS: 1399 17:23:23 -1493.264548 14.185224 BFGS: 1400 17:23:23 -1495.116998 13.052229 BFGS: 1401 17:23:24 -1496.879999 11.899409 BFGS: 1402 17:23:24 -1498.487134 10.816381 BFGS: 1403 17:23:25 -1499.971975 9.693008 BFGS: 1404 17:23:26 -1501.271446 8.585267 BFGS: 1405 17:23:27 -1502.431764 7.438755 BFGS: 1406 17:23:27 -1503.381948 6.305460 BFGS: 1407 17:23:28 -1504.183155 5.186312 BFGS: 1408 17:23:28 -1504.773087 4.729885 BFGS: 1409 17:23:29 -1505.213499 4.669771 BFGS: 1410 17:23:29 -1505.469611 4.587289 BFGS: 1411 17:23:30 -1505.602299 4.337201 BFGS: 1412 17:23:30 -1505.653216 4.156627 BFGS: 1413 17:23:31 -1505.759465 4.766546 BFGS: 1414 17:23:32 -1505.934860 6.261253 BFGS: 1415 17:23:32 -1506.082394 6.336126 BFGS: 1416 17:23:33 -1506.208930 5.209043 BFGS: 1417 17:23:34 -1506.293763 4.526659 BFGS: 1418 17:23:35 -1506.348149 4.557901 BFGS: 1419 17:23:36 -1506.373352 3.853388 BFGS: 1420 17:23:37 -1506.385411 3.767818 BFGS: 1421 17:23:37 -1506.394038 3.732506 BFGS: 1422 17:23:39 -1506.401898 3.749553 BFGS: 1423 17:23:40 -1506.409352 3.793224 BFGS: 1424 17:23:41 -1506.416188 3.841262 BFGS: 1425 17:23:42 -1506.422720 3.880294 BFGS: 1426 17:23:43 -1506.429532 3.908631 BFGS: 1427 17:23:43 -1506.437725 3.932724 BFGS: 1428 17:23:44 -1506.447910 3.962689 BFGS: 1429 17:23:45 -1506.458125 4.011894 BFGS: 1430 17:23:46 -1506.464829 4.084711 BFGS: 1431 17:23:46 -1506.467688 4.140013 BFGS: 1432 17:23:47 -1506.469058 4.172620 BFGS: 1433 17:23:48 -1506.470024 4.194536 BFGS: 1434 17:23:49 -1506.470842 4.205588 BFGS: 1435 17:23:49 -1506.471594 4.203895 BFGS: 1436 17:23:50 -1506.472133 4.190490 BFGS: 1437 17:23:50 -1506.472438 4.174787 BFGS: 1438 17:23:51 -1506.472595 4.163575 BFGS: 1439 17:23:51 -1506.472674 4.156899 BFGS: 1440 17:23:52 -1506.472712 4.153917 BFGS: 1441 17:23:52 -1506.472731 4.152597 BFGS: 1442 17:23:53 -1506.472741 4.152242 BFGS: 1443 17:23:53 -1506.472748 4.152013 BFGS: 1444 17:23:54 -1506.472751 4.151754 BFGS: 1445 17:23:54 -1506.472754 4.151263 BFGS: 1446 17:23:55 -1506.472755 4.150886 BFGS: 1447 17:23:55 -1506.472756 4.150473 BFGS: 1448 17:23:56 -1506.472756 4.150379 BFGS: 1449 17:23:56 -1506.472756 4.150438 BFGS: 1450 17:23:57 -1506.472757 4.150616 BFGS: 1451 17:23:58 -1506.472757 4.150983 BFGS: 1452 17:23:58 -1506.472757 4.151170 BFGS: 1453 17:23:59 -1506.472757 4.151492 BFGS: 1454 17:23:59 -1506.472757 4.151563 BFGS: 1455 17:24:00 -1506.472757 4.151605 BFGS: 1456 17:24:00 -1506.472757 4.151602 BFGS: 1457 17:24:01 -1506.472757 4.151588 BFGS: 1458 17:24:01 -1506.472757 4.151582 BFGS: 1459 17:24:02 -1506.472757 4.151552 BFGS: 1460 17:24:02 -1506.472757 4.151513 BFGS: 1461 17:24:03 -1506.472757 4.151442 BFGS: 1462 17:24:03 -1506.472757 4.151331 BFGS: 1463 17:24:04 -1506.472757 4.151148 BFGS: 1464 17:24:04 -1506.472757 4.150852 BFGS: 1465 17:24:05 -1506.472758 4.150372 BFGS: 1466 17:24:05 -1506.472761 4.149595 BFGS: 1467 17:24:06 -1506.472768 4.148334 BFGS: 1468 17:24:06 -1506.472786 4.146290 BFGS: 1469 17:24:07 -1506.472834 4.142967 BFGS: 1470 17:24:07 -1506.472959 4.137555 BFGS: 1471 17:24:08 -1506.473286 4.128706 BFGS: 1472 17:24:08 -1506.474142 4.114147 BFGS: 1473 17:24:09 -1506.476384 4.089967 BFGS: 1474 17:24:09 -1506.482251 4.049251 BFGS: 1475 17:24:09 -1506.497584 3.979375 BFGS: 1476 17:24:10 -1506.537512 3.856741 BFGS: 1477 17:24:10 -1506.640464 3.637833 BFGS: 1478 17:24:11 -1506.899079 4.864420 BFGS: 1479 17:24:11 -1507.324203 5.981293 BFGS: 1480 17:24:12 -1507.699520 6.437499 BFGS: 1481 17:24:12 -1508.060526 6.616349 BFGS: 1482 17:24:13 -1508.416040 6.638337 BFGS: 1483 17:24:13 -1508.757805 6.566733 BFGS: 1484 17:24:14 -1509.089035 6.429772 BFGS: 1485 17:24:14 -1509.407804 6.239976 BFGS: 1486 17:24:15 -1509.712453 6.015750 BFGS: 1487 17:24:15 -1510.003120 5.760545 BFGS: 1488 17:24:16 -1510.279393 5.486169 BFGS: 1489 17:24:16 -1510.540842 5.191263 BFGS: 1490 17:24:17 -1510.784800 4.889553 BFGS: 1491 17:24:17 -1511.014929 4.571612 BFGS: 1492 17:24:18 -1511.229719 4.236453 BFGS: 1493 17:24:18 -1511.426738 3.897847 BFGS: 1494 17:24:18 -1511.609375 3.541422 BFGS: 1495 17:24:19 -1511.775825 3.178592 BFGS: 1496 17:24:19 -1511.925807 2.803096 BFGS: 1497 17:24:20 -1512.058679 2.427293 BFGS: 1498 17:24:21 -1512.173889 2.048549 BFGS: 1499 17:24:21 -1512.272041 1.680104 BFGS: 1500 17:24:21 -1512.353190 1.332566 BFGS: 1501 17:24:22 -1512.417470 0.948661 BFGS: 1502 17:24:22 -1512.463999 0.663700 BFGS: 1503 17:24:23 -1512.492511 0.362376 BFGS: 1504 17:24:23 -1512.503233 0.150943 BFGS: 1505 17:24:24 -1512.503200 0.260451 BFGS: 1506 17:24:24 -1512.503761 0.035476 BFGS: 1507 17:24:25 -1512.503797 0.025006 BFGS: 1508 17:24:25 -1512.503810 0.017081 BFGS: 1509 17:24:26 -1512.503811 0.003406 BFGS: 1510 17:24:27 -1512.503812 0.000808 BFGS: 1511 17:24:27 -1512.503812 0.000157 BFGS: 1512 17:24:28 -1512.503812 0.000052 BFGS: 1513 17:24:28 -1512.503812 0.000020 BFGS: 1514 17:24:29 -1512.503812 0.000002 BFGS: 1515 17:24:29 -1512.503812 0.000001 BFGS: 1516 17:24:30 -1512.503812 0.000000 BFGS: 1517 17:24:30 -1512.503812 0.000000 BFGS: 1518 17:24:30 -1512.503812 0.000000 BFGS: 1519 17:24:31 -1512.503812 0.000000 BFGS: 1520 17:24:32 -1512.503812 0.000000 BFGS: 1521 17:24:32 -1512.503812 0.000000 Minimization converged after 1521 steps. Maximum force component: 7.759848960653302e-09 eV/Angstrom Maximum stress component: 6.974457715739091e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', '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', '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 9.52201850e-01 2.50000000e-01] [0.00000000e+00 4.77981501e-02 7.50000000e-01] [5.00000000e-01 4.52201850e-01 2.50000000e-01] [5.00000000e-01 5.47798150e-01 7.50000000e-01] [0.00000000e+00 3.10285438e-01 4.41104747e-01] [0.00000000e+00 6.89714562e-01 9.41104747e-01] [1.07376336e-31 3.10285438e-01 5.88952530e-02] [2.74441799e-31 6.89714562e-01 5.58895253e-01] [5.00000000e-01 8.10285438e-01 4.41104747e-01] [5.00000000e-01 1.89714562e-01 9.41104747e-01] [5.00000000e-01 8.10285438e-01 5.88952530e-02] [5.00000000e-01 1.89714562e-01 5.58895253e-01] [1.61267293e-35 1.44931320e-01 3.16956518e-01] [2.99174943e-35 8.55068680e-01 8.16956518e-01] [1.25786018e-35 1.44931320e-01 1.83043482e-01] [0.00000000e+00 8.55068680e-01 6.83043482e-01] [5.00000000e-01 6.44931320e-01 3.16956518e-01] [5.00000000e-01 3.55068680e-01 8.16956518e-01] [5.00000000e-01 6.44931320e-01 1.83043482e-01] [5.00000000e-01 3.55068680e-01 6.83043482e-01] [0.00000000e+00 5.05459798e-01 4.33014706e-01] [0.00000000e+00 4.94540202e-01 9.33014706e-01] [0.00000000e+00 5.05459798e-01 6.69852937e-02] [8.51646317e-35 4.94540202e-01 5.66985294e-01] [5.00000000e-01 5.45979770e-03 4.33014706e-01] [5.00000000e-01 9.94540202e-01 9.33014706e-01] [5.00000000e-01 5.45979770e-03 6.69852937e-02] [5.00000000e-01 9.94540202e-01 5.66985294e-01] [6.84827690e-01 7.03414313e-01 2.50000000e-01] [3.15172310e-01 2.96585687e-01 7.50000000e-01] [3.15172310e-01 7.03414313e-01 2.50000000e-01] [6.84827690e-01 2.96585687e-01 7.50000000e-01] [1.84827690e-01 2.03414313e-01 2.50000000e-01] [8.15172310e-01 7.96585687e-01 7.50000000e-01] [8.15172310e-01 2.03414313e-01 2.50000000e-01] [1.84827690e-01 7.96585687e-01 7.50000000e-01] [6.09918049e-01 9.27875876e-01 2.50000000e-01] [3.90081951e-01 7.21241239e-02 7.50000000e-01] [3.90081951e-01 9.27875876e-01 2.50000000e-01] [6.09918049e-01 7.21241239e-02 7.50000000e-01] [1.09918049e-01 4.27875876e-01 2.50000000e-01] [8.90081951e-01 5.72124124e-01 7.50000000e-01] [8.90081951e-01 4.27875876e-01 2.50000000e-01] [1.09918049e-01 5.72124124e-01 7.50000000e-01] [6.22917149e-01 7.40058091e-01 6.81442539e-01] [3.77082851e-01 2.59941909e-01 1.81442539e-01] [3.77082851e-01 7.40058091e-01 8.18557461e-01] [6.22917149e-01 2.59941909e-01 3.18557461e-01] [1.22917149e-01 2.40058091e-01 6.81442539e-01] [8.77082851e-01 7.59941909e-01 1.81442539e-01] [8.77082851e-01 2.40058091e-01 8.18557461e-01] [1.22917149e-01 7.59941909e-01 3.18557461e-01] [3.77082851e-01 2.59941909e-01 3.18557461e-01] [6.22917149e-01 7.40058091e-01 8.18557461e-01] [6.22917149e-01 2.59941909e-01 1.81442539e-01] [3.77082851e-01 7.40058091e-01 6.81442539e-01] [8.77082851e-01 7.59941909e-01 3.18557461e-01] [1.22917149e-01 2.40058091e-01 8.18557461e-01] [1.22917149e-01 7.59941909e-01 1.81442539e-01] [8.77082851e-01 2.40058091e-01 6.81442539e-01] [3.52385879e-35 5.99846769e-01 2.50000000e-01] [0.00000000e+00 4.00153231e-01 7.50000000e-01] [5.00000000e-01 9.98467695e-02 2.50000000e-01] [5.00000000e-01 9.00153231e-01 7.50000000e-01]] cellpar = Cell([[2.604784690063309, -1.0520177975014056e-35, 0.0], [-7.573974933475356e-36, 5.6193019854518145, 0.0], [0.0, 0.0, 4.434947569044216]]) forces = [[ 3.28770049e-29 -6.44394167e-09 0.00000000e+00] [-6.57540099e-29 6.44394167e-09 2.18659797e-30] [ 8.68546536e-45 -6.44394167e-09 0.00000000e+00] [-1.31508020e-28 6.44394167e-09 0.00000000e+00] [ 6.75002353e-45 -5.00799395e-09 2.65388291e-09] [-1.64385025e-29 5.00799395e-09 2.65388291e-09] [ 6.75002353e-45 -5.00799395e-09 -2.65388291e-09] [-6.75002353e-45 5.00799395e-09 -2.65388291e-09] [ 6.75002353e-45 -5.00799395e-09 2.65388291e-09] [-1.64385025e-29 5.00799395e-09 2.65388291e-09] [ 6.75002353e-45 -5.00799395e-09 -2.65388291e-09] [-6.75002353e-45 5.00799395e-09 -2.65388291e-09] [-4.10962562e-30 -5.45442832e-10 1.33801187e-09] [ 4.10962562e-30 5.45442832e-10 1.33801187e-09] [ 7.35175000e-46 -5.45442832e-10 -1.33801187e-09] [-7.35175000e-46 5.45442832e-10 -1.33801187e-09] [-4.10962562e-30 -5.45442832e-10 1.33801187e-09] [ 4.10962562e-30 5.45442832e-10 1.33801187e-09] [ 7.35175000e-46 -5.45442832e-10 -1.33801187e-09] [-7.35175000e-46 5.45442832e-10 -1.33801187e-09] [-1.04591107e-44 7.75984896e-09 1.70266623e-09] [ 1.04591107e-44 -7.75984896e-09 1.70266623e-09] [-1.04591107e-44 7.75984896e-09 -1.70266623e-09] [ 1.04591107e-44 -7.75984896e-09 -1.70266623e-09] [-1.04591107e-44 7.75984896e-09 1.70266623e-09] [ 1.04591107e-44 -7.75984896e-09 1.70266623e-09] [-1.04591107e-44 7.75984896e-09 -1.70266623e-09] [ 1.04591107e-44 -7.75984896e-09 -1.70266623e-09] [ 1.89712098e-09 5.08126148e-10 -5.59769081e-29] [-1.89712098e-09 -5.08126148e-10 2.79884540e-29] [-1.89712098e-09 5.08126148e-10 0.00000000e+00] [ 1.89712098e-09 -5.08126148e-10 5.59769081e-29] [ 1.89712098e-09 5.08126148e-10 0.00000000e+00] [-1.89712098e-09 -5.08126148e-10 2.79884540e-29] [-1.89712098e-09 5.08126148e-10 0.00000000e+00] [ 1.89712098e-09 -5.08126148e-10 0.00000000e+00] [ 4.08382067e-10 9.96561504e-10 0.00000000e+00] [-4.08382067e-10 -9.96561504e-10 0.00000000e+00] [-4.08382067e-10 9.96561504e-10 0.00000000e+00] [ 4.08382067e-10 -9.96561504e-10 0.00000000e+00] [ 4.08382067e-10 9.96561504e-10 0.00000000e+00] [-4.08382067e-10 -9.96561504e-10 0.00000000e+00] [-4.08382067e-10 9.96561504e-10 -5.59769081e-29] [ 4.08382067e-10 -9.96561504e-10 5.59769081e-29] [-2.35216236e-09 -1.08655530e-10 -9.27793545e-10] [ 2.35216236e-09 1.08655530e-10 -9.27793545e-10] [ 2.35216236e-09 -1.08655530e-10 9.27793545e-10] [-2.35216236e-09 1.08655530e-10 9.27793545e-10] [-2.35216236e-09 -1.08655530e-10 -9.27793545e-10] [ 2.35216236e-09 1.08655530e-10 -9.27793545e-10] [ 2.35216236e-09 -1.08655530e-10 9.27793545e-10] [-2.35216236e-09 1.08655530e-10 9.27793545e-10] [ 2.35216236e-09 1.08655530e-10 9.27793545e-10] [-2.35216236e-09 -1.08655530e-10 9.27793545e-10] [-2.35216236e-09 1.08655530e-10 -9.27793545e-10] [ 2.35216236e-09 -1.08655530e-10 -9.27793545e-10] [ 2.35216236e-09 1.08655530e-10 9.27793545e-10] [-2.35216236e-09 -1.08655530e-10 9.27793545e-10] [-2.35216236e-09 1.08655530e-10 -9.27793545e-10] [ 2.35216236e-09 -1.08655530e-10 -9.27793545e-10] [ 7.07294251e-45 -5.24757478e-09 -5.59769081e-29] [-7.07294251e-45 5.24757478e-09 0.00000000e+00] [-3.28770049e-29 -5.24757478e-09 -5.59769081e-29] [ 3.28770049e-29 5.24757478e-09 0.00000000e+00]] stress = [ 4.91601877e-11 6.93392856e-10 6.97445772e-10 0.00000000e+00 0.00000000e+00 -4.28326551e-45] energy per atom = -23.63287205605432 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0