element(s): ['B'] AFLOW prototype label: A_tP48_134_2m2n Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6368', '0.58008753', '0.62458439', '0.13261251', '0.49453239', '0.66973562', '0.57898652', '0.83369612', '0.65429097', '0.47700353', '0.83295245', '0.34095524'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0.87458439 0.87458439 0.38261251] [0.74453239 0.74453239 0.91973562] [0.32898652 0.08369612 0.40429097] [0.22700353 0.08295245 0.09095524]] spacegroup = 134 cell = [[8.6368, 0, 0], [0, 8.6368, 0], [0, 0, 5.0101]] ========================================= Step Time Energy fmax BFGS: 0 17:43:53 -496.966747 10.2320 BFGS: 1 17:43:53 -511.100168 8.8127 BFGS: 2 17:43:53 -514.176911 8.0536 BFGS: 3 17:43:53 -515.798309 7.6213 BFGS: 4 17:43:53 -516.994105 7.3921 BFGS: 5 17:43:53 -518.053167 7.1791 BFGS: 6 17:43:54 -519.060773 7.0739 BFGS: 7 17:43:54 -520.033304 6.9120 BFGS: 8 17:43:54 -520.997146 6.8483 BFGS: 9 17:43:54 -521.949177 6.7408 BFGS: 10 17:43:54 -522.900693 6.6645 BFGS: 11 17:43:54 -523.852773 6.5876 BFGS: 12 17:43:54 -524.807504 6.5160 BFGS: 13 17:43:54 -525.765295 6.4483 BFGS: 14 17:43:54 -526.726859 6.3825 BFGS: 15 17:43:54 -527.692204 6.3187 BFGS: 16 17:43:54 -528.661714 6.2577 BFGS: 17 17:43:54 -529.635157 6.1968 BFGS: 18 17:43:54 -530.612957 6.1398 BFGS: 19 17:43:54 -531.594066 6.0810 BFGS: 20 17:43:54 -532.579165 6.0229 BFGS: 21 17:43:55 -533.567932 5.9653 BFGS: 22 17:43:55 -534.560739 5.9126 BFGS: 23 17:43:55 -535.556912 5.8558 BFGS: 24 17:43:55 -536.557025 5.7999 BFGS: 25 17:43:55 -537.560218 5.7433 BFGS: 26 17:43:55 -538.562585 5.6896 BFGS: 27 17:43:55 -539.562326 5.6357 BFGS: 28 17:43:55 -540.559073 5.5814 BFGS: 29 17:43:55 -541.552885 5.5270 BFGS: 30 17:43:55 -542.543548 5.4841 BFGS: 31 17:43:55 -543.531513 5.4300 BFGS: 32 17:43:55 -544.515091 5.3800 BFGS: 33 17:43:55 -545.495026 5.3274 BFGS: 34 17:43:56 -546.470451 5.2793 BFGS: 35 17:43:56 -547.442375 5.2315 BFGS: 36 17:43:56 -548.409566 5.2048 BFGS: 37 17:43:56 -549.373847 5.1731 BFGS: 38 17:43:56 -550.333887 5.1385 BFGS: 39 17:43:56 -551.290809 5.1040 BFGS: 40 17:43:56 -552.244345 5.0696 BFGS: 41 17:43:56 -553.195519 5.0324 BFGS: 42 17:43:56 -554.144709 4.9985 BFGS: 43 17:43:56 -555.092742 4.9596 BFGS: 44 17:43:56 -556.041271 4.9345 BFGS: 45 17:43:56 -556.989382 4.8959 BFGS: 46 17:43:56 -557.939525 4.8635 BFGS: 47 17:43:56 -558.892174 4.8266 BFGS: 48 17:43:57 -559.848119 4.8048 BFGS: 49 17:43:57 -560.807400 4.7979 BFGS: 50 17:43:57 -561.769429 4.7942 BFGS: 51 17:43:57 -562.726989 4.7906 BFGS: 52 17:43:57 -563.635409 4.7588 BFGS: 53 17:43:57 -564.665757 4.8257 BFGS: 54 17:43:57 -565.604293 4.8337 BFGS: 55 17:43:57 -566.461565 4.7958 BFGS: 56 17:43:57 -567.229305 4.7351 BFGS: 57 17:43:57 -567.963165 4.6573 BFGS: 58 17:43:57 -568.681442 4.5814 BFGS: 59 17:43:57 -569.388992 4.5037 BFGS: 60 17:43:57 -570.083906 4.4280 BFGS: 61 17:43:57 -570.768557 4.3515 BFGS: 62 17:43:57 -571.442471 4.2702 BFGS: 63 17:43:58 -572.103668 4.1960 BFGS: 64 17:43:58 -572.756590 4.1133 BFGS: 65 17:43:58 -573.399906 4.0439 BFGS: 66 17:43:58 -574.033907 3.9607 BFGS: 67 17:43:58 -574.658817 3.8953 BFGS: 68 17:43:58 -575.277527 3.8195 BFGS: 69 17:43:58 -575.884942 3.7548 BFGS: 70 17:43:58 -576.498456 3.6866 BFGS: 71 17:43:58 -577.103561 3.6286 BFGS: 72 17:43:58 -577.730450 3.5823 BFGS: 73 17:43:58 -578.522332 3.5883 BFGS: 74 17:43:58 -579.214081 3.5634 BFGS: 75 17:43:58 -580.198777 3.6792 BFGS: 76 17:43:58 -581.392207 3.8607 BFGS: 77 17:43:58 -582.352417 3.9495 BFGS: 78 17:43:58 -583.548902 4.1022 BFGS: 79 17:43:58 -585.472942 4.4833 BFGS: 80 17:43:58 -587.880900 5.0836 BFGS: 81 17:43:58 -590.886440 5.7561 BFGS: 82 17:43:58 -594.472942 6.7114 BFGS: 83 17:43:58 -598.192469 7.6505 BFGS: 84 17:43:59 -603.342112 9.4777 BFGS: 85 17:43:59 -607.950391 10.9885 BFGS: 86 17:43:59 -611.709584 12.0764 BFGS: 87 17:43:59 -615.513842 13.1330 BFGS: 88 17:43:59 -618.844501 13.9054 BFGS: 89 17:43:59 -622.228424 14.6382 BFGS: 90 17:43:59 -625.469070 15.2269 BFGS: 91 17:43:59 -628.710882 15.7331 BFGS: 92 17:43:59 -631.917105 16.1362 BFGS: 93 17:43:59 -635.128634 16.4677 BFGS: 94 17:43:59 -638.318326 16.7172 BFGS: 95 17:43:59 -641.488248 16.8914 BFGS: 96 17:43:59 -644.621754 17.0007 BFGS: 97 17:43:59 -647.641765 17.0599 BFGS: 98 17:43:59 -650.502900 17.0880 BFGS: 99 17:43:59 -653.239926 17.0887 BFGS: 100 17:43:59 -655.895278 17.0746 BFGS: 101 17:44:00 -658.508019 17.0534 BFGS: 102 17:44:00 -661.101004 17.0313 BFGS: 103 17:44:00 -663.686610 17.0009 BFGS: 104 17:44:00 -666.256241 16.9639 BFGS: 105 17:44:00 -668.803775 16.9301 BFGS: 106 17:44:00 -671.327069 16.8835 BFGS: 107 17:44:00 -673.829249 16.8225 BFGS: 108 17:44:00 -676.301034 16.7573 BFGS: 109 17:44:00 -678.753321 16.6832 BFGS: 110 17:44:00 -681.178779 16.5945 BFGS: 111 17:44:00 -683.581011 16.4931 BFGS: 112 17:44:00 -685.949891 16.3882 BFGS: 113 17:44:00 -688.279830 16.6185 BFGS: 114 17:44:00 -690.548662 18.6361 BFGS: 115 17:44:00 -692.750851 20.6128 BFGS: 116 17:44:00 -694.859636 22.5530 BFGS: 117 17:44:00 -696.871188 24.3275 BFGS: 118 17:44:00 -698.773342 25.9808 BFGS: 119 17:44:00 -700.591758 27.3543 BFGS: 120 17:44:01 -702.321375 28.6341 BFGS: 121 17:44:01 -704.018519 29.5472 BFGS: 122 17:44:01 -705.653460 30.5381 BFGS: 123 17:44:01 -707.316370 30.9905 BFGS: 124 17:44:01 -708.911253 31.8795 BFGS: 125 17:44:01 -710.577221 31.9977 BFGS: 126 17:44:01 -712.171168 32.7052 BFGS: 127 17:44:01 -713.819245 32.8833 BFGS: 128 17:44:01 -715.435822 33.3014 BFGS: 129 17:44:01 -717.070772 33.5353 BFGS: 130 17:44:01 -718.694595 33.8199 BFGS: 131 17:44:01 -720.318676 34.0520 BFGS: 132 17:44:01 -721.939824 34.2864 BFGS: 133 17:44:01 -723.556678 34.5123 BFGS: 134 17:44:01 -725.165522 34.7355 BFGS: 135 17:44:01 -726.770588 34.9477 BFGS: 136 17:44:01 -728.366997 35.1613 BFGS: 137 17:44:01 -729.956953 35.3751 BFGS: 138 17:44:02 -731.540149 35.5876 BFGS: 139 17:44:02 -733.115811 35.7953 BFGS: 140 17:44:02 -734.684925 36.0198 BFGS: 141 17:44:02 -736.247965 36.2328 BFGS: 142 17:44:02 -737.803673 36.4501 BFGS: 143 17:44:02 -739.355284 36.6642 BFGS: 144 17:44:02 -740.898737 36.8834 BFGS: 145 17:44:02 -742.439297 37.1049 BFGS: 146 17:44:02 -743.974846 37.3370 BFGS: 147 17:44:02 -745.506676 37.5594 BFGS: 148 17:44:02 -747.034822 37.7922 BFGS: 149 17:44:02 -748.562183 38.0211 BFGS: 150 17:44:02 -750.085725 38.2638 BFGS: 151 17:44:02 -751.610343 38.5008 BFGS: 152 17:44:02 -753.133463 38.7582 BFGS: 153 17:44:02 -754.660138 38.9999 BFGS: 154 17:44:02 -756.182845 39.2794 BFGS: 155 17:44:03 -757.717806 39.5215 BFGS: 156 17:44:03 -759.237422 39.8442 BFGS: 157 17:44:03 -760.788567 40.0730 BFGS: 158 17:44:03 -762.309745 40.4289 BFGS: 159 17:44:03 -763.866182 40.6925 BFGS: 160 17:44:03 -765.405774 41.0411 BFGS: 161 17:44:03 -766.967812 41.3638 BFGS: 162 17:44:03 -768.528960 41.7161 BFGS: 163 17:44:03 -770.103620 42.0784 BFGS: 164 17:44:03 -771.683685 42.4602 BFGS: 165 17:44:03 -773.274846 42.8496 BFGS: 166 17:44:03 -774.874818 43.2570 BFGS: 167 17:44:03 -776.484450 43.6808 BFGS: 168 17:44:03 -778.100843 44.1225 BFGS: 169 17:44:03 -779.726468 44.5698 BFGS: 170 17:44:03 -781.359429 45.0319 BFGS: 171 17:44:03 -783.001742 45.4984 BFGS: 172 17:44:04 -784.652266 45.9870 BFGS: 173 17:44:04 -786.310232 46.4698 BFGS: 174 17:44:04 -787.976953 46.9568 BFGS: 175 17:44:04 -789.651332 47.4518 BFGS: 176 17:44:04 -791.331825 47.9328 BFGS: 177 17:44:04 -793.021593 48.3959 BFGS: 178 17:44:04 -794.717889 48.8446 BFGS: 179 17:44:04 -796.420423 49.2566 BFGS: 180 17:44:04 -798.130482 49.6478 BFGS: 181 17:44:04 -799.849339 49.9805 BFGS: 182 17:44:04 -801.578890 50.2635 BFGS: 183 17:44:04 -803.321689 50.4893 BFGS: 184 17:44:04 -805.077120 50.6459 BFGS: 185 17:44:04 -806.852107 50.7455 BFGS: 186 17:44:04 -808.646066 50.7863 BFGS: 187 17:44:04 -810.466845 50.7586 BFGS: 188 17:44:05 -812.312723 50.6828 BFGS: 189 17:44:05 -814.195601 50.5491 BFGS: 190 17:44:05 -816.101818 50.4003 BFGS: 191 17:44:05 -818.060563 50.1837 BFGS: 192 17:44:05 -820.028273 49.9946 BFGS: 193 17:44:05 -822.075755 49.6937 BFGS: 194 17:44:05 -824.088352 49.5149 BFGS: 195 17:44:05 -826.210531 49.1662 BFGS: 196 17:44:05 -828.308106 48.9319 BFGS: 197 17:44:05 -830.469203 48.6100 BFGS: 198 17:44:05 -832.599090 48.3359 BFGS: 199 17:44:05 -834.713046 48.0336 BFGS: 200 17:44:05 -836.808692 47.7526 BFGS: 201 17:44:05 -838.886055 47.4587 BFGS: 202 17:44:05 -840.948413 47.1661 BFGS: 203 17:44:05 -842.995100 46.8736 BFGS: 204 17:44:06 -845.030271 46.5802 BFGS: 205 17:44:06 -847.050560 46.2736 BFGS: 206 17:44:06 -849.059678 45.9627 BFGS: 207 17:44:06 -851.056351 45.6339 BFGS: 208 17:44:06 -853.043619 45.2921 BFGS: 209 17:44:06 -855.019955 44.9252 BFGS: 210 17:44:06 -856.987439 44.5367 BFGS: 211 17:44:06 -858.946166 44.1199 BFGS: 212 17:44:06 -860.897500 43.6834 BFGS: 213 17:44:06 -862.841585 43.2003 BFGS: 214 17:44:06 -864.781161 42.6991 BFGS: 215 17:44:06 -866.714145 42.1364 BFGS: 216 17:44:06 -868.646716 41.5607 BFGS: 217 17:44:06 -870.572580 40.9029 BFGS: 218 17:44:07 -872.499924 40.2568 BFGS: 219 17:44:07 -874.421811 39.4709 BFGS: 220 17:44:07 -876.350473 38.7622 BFGS: 221 17:44:07 -878.268119 37.8149 BFGS: 222 17:44:07 -880.204686 37.0617 BFGS: 223 17:44:07 -882.121189 35.9161 BFGS: 224 17:44:07 -884.065309 35.0901 BFGS: 225 17:44:07 -885.988809 33.8207 BFGS: 226 17:44:07 -887.941980 32.7986 BFGS: 227 17:44:07 -889.888098 31.4547 BFGS: 228 17:44:07 -891.859960 30.2156 BFGS: 229 17:44:07 -893.838810 28.7537 BFGS: 230 17:44:07 -895.844380 27.3093 BFGS: 231 17:44:07 -897.863372 25.6804 BFGS: 232 17:44:07 -899.912778 24.0278 BFGS: 233 17:44:08 -901.984683 22.1740 BFGS: 234 17:44:08 -904.094529 20.2582 BFGS: 235 17:44:08 -906.236835 18.0853 BFGS: 236 17:44:08 -908.448337 16.5917 BFGS: 237 17:44:08 -910.750917 16.4284 BFGS: 238 17:44:08 -913.260971 15.5696 BFGS: 239 17:44:08 -914.689521 14.5499 BFGS: 240 17:44:08 -916.087781 13.3263 BFGS: 241 17:44:08 -917.296072 12.3894 BFGS: 242 17:44:08 -918.386339 11.4391 BFGS: 243 17:44:08 -919.392237 10.9188 BFGS: 244 17:44:08 -920.306441 11.3551 BFGS: 245 17:44:08 -921.156442 11.7400 BFGS: 246 17:44:08 -921.933322 12.0686 BFGS: 247 17:44:09 -922.656744 12.3523 BFGS: 248 17:44:09 -923.321316 12.5744 BFGS: 249 17:44:09 -923.940203 12.7535 BFGS: 250 17:44:09 -924.510859 12.8702 BFGS: 251 17:44:09 -925.042093 12.9393 BFGS: 252 17:44:09 -925.533294 12.9520 BFGS: 253 17:44:09 -925.990162 12.9181 BFGS: 254 17:44:09 -926.413168 12.8312 BFGS: 255 17:44:09 -926.806306 12.6983 BFGS: 256 17:44:09 -927.170549 12.5158 BFGS: 257 17:44:09 -927.508857 12.2890 BFGS: 258 17:44:09 -927.822751 12.0159 BFGS: 259 17:44:09 -928.114387 11.7004 BFGS: 260 17:44:10 -928.385485 11.3419 BFGS: 261 17:44:10 -928.638622 10.9443 BFGS: 262 17:44:10 -928.875568 10.5096 BFGS: 263 17:44:10 -929.098623 10.0361 BFGS: 264 17:44:10 -929.309729 9.5268 BFGS: 265 17:44:10 -929.511093 8.9859 BFGS: 266 17:44:10 -929.704271 8.4154 BFGS: 267 17:44:10 -929.890965 7.8205 BFGS: 268 17:44:10 -930.072091 7.2056 BFGS: 269 17:44:10 -930.248593 6.5769 BFGS: 270 17:44:10 -930.420250 5.9439 BFGS: 271 17:44:10 -930.587418 5.3106 BFGS: 272 17:44:10 -930.749581 4.6896 BFGS: 273 17:44:10 -930.906294 4.0871 BFGS: 274 17:44:10 -931.056834 3.8400 BFGS: 275 17:44:11 -931.201265 3.8095 BFGS: 276 17:44:11 -931.338959 3.7615 BFGS: 277 17:44:11 -931.470395 3.6993 BFGS: 278 17:44:11 -931.595539 3.6264 BFGS: 279 17:44:11 -931.715065 3.5493 BFGS: 280 17:44:11 -931.829141 3.4640 BFGS: 281 17:44:11 -931.938649 3.3768 BFGS: 282 17:44:11 -932.044024 3.2885 BFGS: 283 17:44:11 -932.145630 3.1991 BFGS: 284 17:44:11 -932.244146 3.1167 BFGS: 285 17:44:11 -932.340412 3.0510 BFGS: 286 17:44:11 -932.434248 3.1185 BFGS: 287 17:44:11 -932.526319 3.1798 BFGS: 288 17:44:11 -932.616978 3.4309 BFGS: 289 17:44:12 -932.706382 3.6931 BFGS: 290 17:44:12 -932.794877 3.9430 BFGS: 291 17:44:12 -932.882828 4.1947 BFGS: 292 17:44:12 -932.971616 4.4460 BFGS: 293 17:44:12 -933.061025 4.6990 BFGS: 294 17:44:12 -933.150407 4.9513 BFGS: 295 17:44:12 -933.240083 5.2026 BFGS: 296 17:44:12 -933.329940 5.4576 BFGS: 297 17:44:12 -933.419993 5.7139 BFGS: 298 17:44:12 -933.510037 5.9719 BFGS: 299 17:44:12 -933.600229 6.2263 BFGS: 300 17:44:12 -933.690590 6.4857 BFGS: 301 17:44:12 -933.781565 6.7388 BFGS: 302 17:44:12 -933.873527 7.0036 BFGS: 303 17:44:13 -933.965919 7.2650 BFGS: 304 17:44:13 -934.059273 7.5287 BFGS: 305 17:44:13 -934.153703 7.7931 BFGS: 306 17:44:13 -934.248637 8.0623 BFGS: 307 17:44:13 -934.344263 8.3250 BFGS: 308 17:44:13 -934.440471 8.5991 BFGS: 309 17:44:13 -934.537765 8.8640 BFGS: 310 17:44:13 -934.636076 9.1467 BFGS: 311 17:44:13 -934.735609 9.4048 BFGS: 312 17:44:13 -934.835471 9.7117 BFGS: 313 17:44:13 -934.929056 10.1853 BFGS: 314 17:44:13 -935.035688 10.4198 BFGS: 315 17:44:13 -935.140882 10.6963 BFGS: 316 17:44:13 -935.249219 10.9575 BFGS: 317 17:44:14 -935.357908 11.2294 BFGS: 318 17:44:14 -935.468337 11.4964 BFGS: 319 17:44:14 -935.581019 11.7633 BFGS: 320 17:44:14 -935.696112 12.0353 BFGS: 321 17:44:14 -935.812801 12.3073 BFGS: 322 17:44:14 -935.931678 12.5763 BFGS: 323 17:44:14 -936.053280 12.8511 BFGS: 324 17:44:14 -936.176732 13.1265 BFGS: 325 17:44:14 -936.302790 13.4004 BFGS: 326 17:44:14 -936.431472 13.6749 BFGS: 327 17:44:14 -936.562853 13.9469 BFGS: 328 17:44:14 -936.697476 14.2223 BFGS: 329 17:44:14 -936.835260 14.4978 BFGS: 330 17:44:15 -936.976529 14.7729 BFGS: 331 17:44:15 -937.121505 15.0442 BFGS: 332 17:44:15 -937.271301 15.3194 BFGS: 333 17:44:15 -937.424829 15.5979 BFGS: 334 17:44:15 -937.582880 15.8728 BFGS: 335 17:44:15 -937.745419 16.1476 BFGS: 336 17:44:15 -937.912994 16.4209 BFGS: 337 17:44:15 -938.086055 16.6911 BFGS: 338 17:44:15 -938.265384 16.9625 BFGS: 339 17:44:15 -938.450609 17.2339 BFGS: 340 17:44:15 -938.642490 17.5032 BFGS: 341 17:44:15 -938.841266 17.7716 BFGS: 342 17:44:15 -939.048125 18.0382 BFGS: 343 17:44:15 -939.262929 18.3033 BFGS: 344 17:44:16 -939.486482 18.5662 BFGS: 345 17:44:16 -939.718963 18.8278 BFGS: 346 17:44:16 -939.961298 19.0867 BFGS: 347 17:44:16 -940.214052 19.3434 BFGS: 348 17:44:16 -940.478369 19.5961 BFGS: 349 17:44:16 -940.754672 19.8474 BFGS: 350 17:44:16 -941.043745 20.0952 BFGS: 351 17:44:16 -941.345971 20.3396 BFGS: 352 17:44:16 -941.662420 20.5797 BFGS: 353 17:44:16 -941.993784 20.8156 BFGS: 354 17:44:16 -942.341276 21.0468 BFGS: 355 17:44:16 -942.705663 21.2735 BFGS: 356 17:44:16 -943.088059 21.4910 BFGS: 357 17:44:16 -943.488891 21.7062 BFGS: 358 17:44:16 -943.910118 21.9117 BFGS: 359 17:44:17 -944.352317 22.1118 BFGS: 360 17:44:17 -944.817171 22.3059 BFGS: 361 17:44:17 -945.305095 22.4933 BFGS: 362 17:44:17 -945.818794 22.6720 BFGS: 363 17:44:17 -946.358355 22.8423 BFGS: 364 17:44:17 -946.925283 23.0026 BFGS: 365 17:44:17 -947.520661 23.1529 BFGS: 366 17:44:17 -948.146525 23.2919 BFGS: 367 17:44:17 -948.803390 23.4198 BFGS: 368 17:44:17 -949.493793 23.5360 BFGS: 369 17:44:17 -950.217641 23.6386 BFGS: 370 17:44:17 -950.979012 23.7278 BFGS: 371 17:44:17 -951.776007 23.8029 BFGS: 372 17:44:17 -952.613982 23.8630 BFGS: 373 17:44:18 -953.489142 23.9067 BFGS: 374 17:44:18 -954.409712 23.9339 BFGS: 375 17:44:18 -955.368283 23.9424 BFGS: 376 17:44:18 -956.377647 23.9331 BFGS: 377 17:44:18 -957.423037 23.9027 BFGS: 378 17:44:18 -958.526271 23.8555 BFGS: 379 17:44:18 -959.655844 23.7795 BFGS: 380 17:44:18 -960.863876 23.6956 BFGS: 381 17:44:18 -962.025878 23.5574 BFGS: 382 17:44:18 -963.189759 23.3998 BFGS: 383 17:44:18 -964.353384 23.2236 BFGS: 384 17:44:18 -965.514662 23.0327 BFGS: 385 17:44:18 -966.672889 22.8265 BFGS: 386 17:44:18 -967.825509 22.6048 BFGS: 387 17:44:18 -968.970252 22.3690 BFGS: 388 17:44:19 -970.104979 22.1196 BFGS: 389 17:44:19 -971.226270 21.8575 BFGS: 390 17:44:19 -972.334634 21.5848 BFGS: 391 17:44:19 -973.424037 21.3033 BFGS: 392 17:44:19 -974.491847 21.0141 BFGS: 393 17:44:19 -975.537077 20.7198 BFGS: 394 17:44:19 -976.556625 20.4199 BFGS: 395 17:44:19 -977.549331 20.1191 BFGS: 396 17:44:19 -978.512583 20.6749 BFGS: 397 17:44:19 -979.446028 21.4965 BFGS: 398 17:44:19 -980.349538 22.2877 BFGS: 399 17:44:19 -981.223357 23.0484 BFGS: 400 17:44:19 -982.068327 23.7844 BFGS: 401 17:44:19 -982.884667 24.4900 BFGS: 402 17:44:19 -983.674629 25.1700 BFGS: 403 17:44:20 -984.440291 25.8261 BFGS: 404 17:44:20 -985.182467 26.4590 BFGS: 405 17:44:20 -985.903389 27.0742 BFGS: 406 17:44:20 -986.604561 27.6699 BFGS: 407 17:44:20 -987.288082 28.2489 BFGS: 408 17:44:20 -987.955800 28.8126 BFGS: 409 17:44:20 -988.609157 29.3640 BFGS: 410 17:44:20 -989.249489 29.8989 BFGS: 411 17:44:20 -989.878847 30.4226 BFGS: 412 17:44:20 -990.498302 30.9350 BFGS: 413 17:44:20 -991.109160 31.4376 BFGS: 414 17:44:20 -991.712479 31.9307 BFGS: 415 17:44:20 -992.309298 32.4134 BFGS: 416 17:44:20 -992.901009 32.8918 BFGS: 417 17:44:21 -993.487552 33.3609 BFGS: 418 17:44:21 -994.069813 33.8244 BFGS: 419 17:44:21 -994.648201 34.2805 BFGS: 420 17:44:21 -995.223249 34.7305 BFGS: 421 17:44:21 -995.795666 35.1756 BFGS: 422 17:44:21 -996.364991 35.6139 BFGS: 423 17:44:21 -996.932276 36.0484 BFGS: 424 17:44:21 -997.497172 36.4766 BFGS: 425 17:44:21 -998.060783 36.8979 BFGS: 426 17:44:21 -998.622935 37.3174 BFGS: 427 17:44:21 -999.183568 37.7337 BFGS: 428 17:44:21 -999.743163 38.1436 BFGS: 429 17:44:21 -1000.302032 38.5490 BFGS: 430 17:44:21 -1000.859391 38.9540 BFGS: 431 17:44:21 -1001.414509 39.3529 BFGS: 432 17:44:22 -1001.968232 39.7468 BFGS: 433 17:44:22 -1002.520436 40.1363 BFGS: 434 17:44:22 -1003.070868 40.5214 BFGS: 435 17:44:22 -1003.619955 40.9007 BFGS: 436 17:44:22 -1004.167619 41.2744 BFGS: 437 17:44:22 -1004.713131 41.6448 BFGS: 438 17:44:22 -1005.256767 42.0055 BFGS: 439 17:44:22 -1005.797991 42.3649 BFGS: 440 17:44:22 -1006.337356 42.7153 BFGS: 441 17:44:22 -1006.874605 43.0631 BFGS: 442 17:44:22 -1007.409557 43.4036 BFGS: 443 17:44:22 -1007.942198 43.7382 BFGS: 444 17:44:22 -1008.472326 44.0669 BFGS: 445 17:44:22 -1009.000074 44.3882 BFGS: 446 17:44:23 -1009.525116 44.7036 BFGS: 447 17:44:23 -1010.047309 45.0101 BFGS: 448 17:44:23 -1010.566590 45.3101 BFGS: 449 17:44:23 -1011.082902 45.6017 BFGS: 450 17:44:23 -1011.596268 45.8858 BFGS: 451 17:44:23 -1012.106789 46.1622 BFGS: 452 17:44:23 -1012.614201 46.4293 BFGS: 453 17:44:23 -1013.118489 46.6893 BFGS: 454 17:44:23 -1013.619686 46.9404 BFGS: 455 17:44:23 -1014.117455 47.1812 BFGS: 456 17:44:23 -1014.612161 47.4132 BFGS: 457 17:44:23 -1015.103691 47.6361 BFGS: 458 17:44:23 -1015.591761 47.8493 BFGS: 459 17:44:23 -1016.076537 48.0525 BFGS: 460 17:44:23 -1016.558003 48.2454 BFGS: 461 17:44:24 -1017.035967 48.4282 BFGS: 462 17:44:24 -1017.510461 48.6000 BFGS: 463 17:44:24 -1017.981515 48.7606 BFGS: 464 17:44:24 -1018.449208 48.9110 BFGS: 465 17:44:24 -1018.913500 49.0501 BFGS: 466 17:44:24 -1019.374418 49.1763 BFGS: 467 17:44:24 -1019.831838 49.2919 BFGS: 468 17:44:24 -1020.286085 49.3960 BFGS: 469 17:44:24 -1020.737230 49.4863 BFGS: 470 17:44:24 -1021.184917 49.5663 BFGS: 471 17:44:24 -1021.629195 49.6317 BFGS: 472 17:44:24 -1022.070108 49.6850 BFGS: 473 17:44:24 -1022.507853 49.7242 BFGS: 474 17:44:24 -1022.942345 49.7487 BFGS: 475 17:44:24 -1023.373642 49.7622 BFGS: 476 17:44:25 -1023.801822 49.7605 BFGS: 477 17:44:25 -1024.226724 49.7458 BFGS: 478 17:44:25 -1024.648526 49.7162 BFGS: 479 17:44:25 -1025.067124 49.6701 BFGS: 480 17:44:25 -1025.482722 49.6102 BFGS: 481 17:44:25 -1025.895216 49.5332 BFGS: 482 17:44:25 -1026.304684 49.4425 BFGS: 483 17:44:25 -1026.711239 49.3339 BFGS: 484 17:44:25 -1027.114922 49.2093 BFGS: 485 17:44:25 -1027.515823 49.0671 BFGS: 486 17:44:25 -1027.914012 48.9077 BFGS: 487 17:44:25 -1028.309583 48.7303 BFGS: 488 17:44:25 -1028.702627 48.5346 BFGS: 489 17:44:25 -1029.093247 48.3202 BFGS: 490 17:44:26 -1029.481553 48.0867 BFGS: 491 17:44:26 -1029.867665 47.8334 BFGS: 492 17:44:26 -1030.251852 47.5576 BFGS: 493 17:44:26 -1030.633823 47.2654 BFGS: 494 17:44:26 -1031.014112 46.9469 BFGS: 495 17:44:26 -1031.392613 46.6130 BFGS: 496 17:44:26 -1031.769788 46.2527 BFGS: 497 17:44:26 -1032.145736 45.8710 BFGS: 498 17:44:26 -1032.520699 45.4640 BFGS: 499 17:44:26 -1032.894891 45.0327 BFGS: 500 17:44:26 -1033.268593 44.5752 BFGS: 501 17:44:26 -1033.642029 44.0907 BFGS: 502 17:44:26 -1034.015548 43.5786 BFGS: 503 17:44:26 -1034.389584 43.0400 BFGS: 504 17:44:26 -1034.764279 42.4664 BFGS: 505 17:44:27 -1035.140229 41.8627 BFGS: 506 17:44:27 -1035.517829 41.2251 BFGS: 507 17:44:27 -1035.897761 40.5545 BFGS: 508 17:44:27 -1036.280189 39.8423 BFGS: 509 17:44:27 -1036.666027 39.0913 BFGS: 510 17:44:27 -1037.056075 38.2961 BFGS: 511 17:44:27 -1037.451174 37.4542 BFGS: 512 17:44:27 -1037.852306 36.5610 BFGS: 513 17:44:27 -1038.260591 35.6119 BFGS: 514 17:44:27 -1038.677343 34.6010 BFGS: 515 17:44:27 -1039.104108 33.5212 BFGS: 516 17:44:27 -1039.542738 32.3635 BFGS: 517 17:44:27 -1039.995485 31.1167 BFGS: 518 17:44:27 -1040.465159 29.7661 BFGS: 519 17:44:28 -1040.955135 28.2933 BFGS: 520 17:44:28 -1041.470299 26.6673 BFGS: 521 17:44:28 -1042.017057 24.8522 BFGS: 522 17:44:28 -1042.604543 22.7783 BFGS: 523 17:44:28 -1043.247211 20.3373 BFGS: 524 17:44:28 -1043.971656 17.2958 BFGS: 525 17:44:28 -1044.836490 13.0040 BFGS: 526 17:44:28 -1045.851293 11.7200 BFGS: 527 17:44:28 -1046.244888 11.6806 BFGS: 528 17:44:28 -1046.520919 11.6162 BFGS: 529 17:44:28 -1046.770930 11.5414 BFGS: 530 17:44:28 -1047.006787 11.4621 BFGS: 531 17:44:28 -1047.231720 11.3809 BFGS: 532 17:44:28 -1047.446989 11.2996 BFGS: 533 17:44:29 -1047.653228 11.2196 BFGS: 534 17:44:29 -1047.850652 11.1412 BFGS: 535 17:44:29 -1048.039534 11.0649 BFGS: 536 17:44:29 -1048.220022 10.9909 BFGS: 537 17:44:29 -1048.392208 10.9193 BFGS: 538 17:44:29 -1048.556138 10.8500 BFGS: 539 17:44:29 -1048.711818 10.7831 BFGS: 540 17:44:29 -1048.859225 10.7186 BFGS: 541 17:44:29 -1048.998308 10.6564 BFGS: 542 17:44:29 -1049.129051 10.5966 BFGS: 543 17:44:29 -1049.251307 10.5396 BFGS: 544 17:44:29 -1049.365017 10.4845 BFGS: 545 17:44:29 -1049.470043 10.4312 BFGS: 546 17:44:30 -1049.566307 10.3797 BFGS: 547 17:44:30 -1049.653713 10.3298 BFGS: 548 17:44:30 -1049.732192 10.2821 BFGS: 549 17:44:30 -1049.801710 10.2358 BFGS: 550 17:44:30 -1049.862616 10.1914 BFGS: 551 17:44:30 -1049.914874 10.1488 BFGS: 552 17:44:30 -1049.959871 10.1083 BFGS: 553 17:44:30 -1050.000558 10.0780 BFGS: 554 17:44:30 -1050.036137 10.0643 BFGS: 555 17:44:30 -1050.092317 10.0935 BFGS: 556 17:44:30 -1050.164455 10.1771 BFGS: 557 17:44:30 -1050.205560 10.2448 BFGS: 558 17:44:30 -1050.239445 10.3021 BFGS: 559 17:44:30 -1050.270292 10.3509 BFGS: 560 17:44:31 -1050.302108 10.3858 BFGS: 561 17:44:31 -1050.341727 10.4006 BFGS: 562 17:44:31 -1050.397770 10.3819 BFGS: 563 17:44:31 -1050.482944 10.3117 BFGS: 564 17:44:31 -1050.617118 10.1512 BFGS: 565 17:44:31 -1050.847608 9.7838 BFGS: 566 17:44:31 -1051.152468 9.0213 BFGS: 567 17:44:31 -1051.256219 8.7328 BFGS: 568 17:44:31 -1051.322080 8.5722 BFGS: 569 17:44:31 -1051.371310 8.4482 BFGS: 570 17:44:31 -1051.406930 8.3373 BFGS: 571 17:44:31 -1051.429719 8.2292 BFGS: 572 17:44:31 -1051.440686 8.1163 BFGS: 573 17:44:32 -1051.443525 8.0824 BFGS: 574 17:44:32 -1051.450357 7.9819 BFGS: 575 17:44:32 -1051.453905 7.9327 BFGS: 576 17:44:32 -1051.456323 7.9066 BFGS: 577 17:44:32 -1051.456721 7.9128 BFGS: 578 17:44:32 -1051.456829 7.9186 BFGS: 579 17:44:32 -1051.456890 7.9205 BFGS: 580 17:44:32 -1051.456944 7.9197 BFGS: 581 17:44:32 -1051.457002 7.9173 BFGS: 582 17:44:32 -1051.457114 7.9135 BFGS: 583 17:44:32 -1051.457360 7.9079 BFGS: 584 17:44:32 -1051.457948 7.9001 BFGS: 585 17:44:32 -1051.459374 7.8890 BFGS: 586 17:44:33 -1051.462910 7.8735 BFGS: 587 17:44:33 -1051.471784 7.8514 BFGS: 588 17:44:33 -1051.493963 7.8134 BFGS: 589 17:44:33 -1051.549310 7.7491 BFGS: 590 17:44:33 -1051.694555 7.6033 BFGS: 591 17:44:33 -1052.040340 7.2631 BFGS: 592 17:44:33 -1052.792565 6.3888 BFGS: 593 17:44:33 -1053.390117 5.5976 BFGS: 594 17:44:33 -1053.860520 4.9272 BFGS: 595 17:44:33 -1054.276937 4.2851 BFGS: 596 17:44:33 -1054.641687 3.6600 BFGS: 597 17:44:33 -1054.961567 3.0252 BFGS: 598 17:44:33 -1055.229224 2.3820 BFGS: 599 17:44:33 -1055.439075 1.7317 BFGS: 600 17:44:34 -1055.586230 1.0747 BFGS: 601 17:44:34 -1055.665962 0.4086 BFGS: 602 17:44:34 -1055.678870 0.0341 BFGS: 603 17:44:34 -1055.678945 0.0133 BFGS: 604 17:44:34 -1055.678967 0.0035 BFGS: 605 17:44:34 -1055.678968 0.0014 BFGS: 606 17:44:34 -1055.678969 0.0006 BFGS: 607 17:44:34 -1055.678969 0.0002 BFGS: 608 17:44:34 -1055.678969 0.0001 BFGS: 609 17:44:34 -1055.678969 0.0000 BFGS: 610 17:44:34 -1055.678969 0.0000 BFGS: 611 17:44:34 -1055.678969 0.0000 BFGS: 612 17:44:34 -1055.678969 0.0000 BFGS: 613 17:44:34 -1055.678969 0.0000 BFGS: 614 17:44:34 -1055.678969 0.0000 BFGS: 615 17:44:35 -1055.678969 0.0000 BFGS: 616 17:44:35 -1055.678969 0.0000 Minimization converged after 616 steps. Maximum force component: 6.961207843845236e-09 eV/Angstrom Maximum stress component: 5.260904511809604e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.89326491 0.89326491 0.125 ] [0.10673509 0.10673509 0.125 ] [0.60673509 0.39326491 0.625 ] [0.39326491 0.60673509 0.625 ] [0.10673509 0.89326491 0.875 ] [0.89326491 0.10673509 0.875 ] [0.39326491 0.39326491 0.375 ] [0.60673509 0.60673509 0.375 ] [0.60673509 0.60673509 0.875 ] [0.39326491 0.39326491 0.875 ] [0.89326491 0.10673509 0.375 ] [0.10673509 0.89326491 0.375 ] [0.39326491 0.60673509 0.125 ] [0.60673509 0.39326491 0.125 ] [0.10673509 0.10673509 0.625 ] [0.89326491 0.89326491 0.625 ] [0.30495988 0.09398756 0.375 ] [0.69504012 0.90601244 0.375 ] [0.40601244 0.80495988 0.875 ] [0.59398756 0.19504012 0.875 ] [0.69504012 0.09398756 0.625 ] [0.30495988 0.90601244 0.625 ] [0.59398756 0.80495988 0.125 ] [0.40601244 0.19504012 0.125 ] [0.19504012 0.40601244 0.125 ] [0.80495988 0.59398756 0.125 ] [0.09398756 0.69504012 0.625 ] [0.90601244 0.30495988 0.625 ] [0.80495988 0.40601244 0.875 ] [0.19504012 0.59398756 0.875 ] [0.90601244 0.69504012 0.375 ] [0.09398756 0.30495988 0.375 ] [0.30495988 0.09398756 0.875 ] [0.69504012 0.90601244 0.875 ] [0.40601244 0.80495988 0.375 ] [0.59398756 0.19504012 0.375 ] [0.69504012 0.09398756 0.125 ] [0.30495988 0.90601244 0.125 ] [0.59398756 0.80495988 0.625 ] [0.40601244 0.19504012 0.625 ] [0.19504012 0.40601244 0.625 ] [0.80495988 0.59398756 0.625 ] [0.09398756 0.69504012 0.125 ] [0.90601244 0.30495988 0.125 ] [0.80495988 0.40601244 0.375 ] [0.19504012 0.59398756 0.375 ] [0.90601244 0.69504012 0.875 ] [0.09398756 0.30495988 0.875 ]] cellpar = Cell([[5.546998336011566, -7.052752009159537e-35, -6.527957654951794e-37], [1.9625938171254659e-35, 5.546998336011445, 5.881660304397837e-18], [-2.671381572675686e-51, 1.4380877729690474e-18, 5.395162604207338]]) forces = [[-2.12390586e-09 -2.12390586e-09 -6.11654651e-09] [ 2.12390586e-09 2.12390586e-09 -6.11654651e-09] [ 2.12390586e-09 -2.12390586e-09 -6.11654651e-09] [-2.12390586e-09 2.12390586e-09 -6.11654651e-09] [ 2.12390586e-09 -2.12390586e-09 6.11654651e-09] [-2.12390586e-09 2.12390586e-09 6.11654651e-09] [-2.12390586e-09 -2.12390586e-09 6.11654651e-09] [ 2.12390586e-09 2.12390586e-09 6.11654651e-09] [ 5.49641512e-09 5.49641512e-09 3.59542145e-10] [-5.49641512e-09 -5.49641512e-09 3.59542145e-10] [-5.49641512e-09 5.49641512e-09 3.59542145e-10] [ 5.49641512e-09 -5.49641512e-09 3.59542145e-10] [-5.49641512e-09 5.49641512e-09 -3.59542145e-10] [ 5.49641512e-09 -5.49641512e-09 -3.59542145e-10] [ 5.49641512e-09 5.49641512e-09 -3.59542145e-10] [-5.49641512e-09 -5.49641512e-09 -3.59542145e-10] [-8.05185010e-10 -4.10154776e-09 5.53650642e-09] [ 8.05185010e-10 4.10154776e-09 5.53650642e-09] [ 4.10154776e-09 -8.05185010e-10 5.53650642e-09] [-4.10154776e-09 8.05185010e-10 5.53650642e-09] [ 8.05185010e-10 -4.10154776e-09 -5.53650642e-09] [-8.05185010e-10 4.10154776e-09 -5.53650642e-09] [-4.10154776e-09 -8.05185010e-10 -5.53650642e-09] [ 4.10154776e-09 8.05185010e-10 -5.53650642e-09] [ 8.05185010e-10 4.10154776e-09 -5.53650642e-09] [-8.05185010e-10 -4.10154776e-09 -5.53650642e-09] [-4.10154776e-09 8.05185010e-10 -5.53650642e-09] [ 4.10154776e-09 -8.05185010e-10 -5.53650642e-09] [-8.05185010e-10 4.10154776e-09 5.53650642e-09] [ 8.05185010e-10 -4.10154776e-09 5.53650642e-09] [ 4.10154776e-09 8.05185010e-10 5.53650642e-09] [-4.10154776e-09 -8.05185010e-10 5.53650642e-09] [-2.09680064e-10 -6.28116864e-09 6.96120784e-09] [ 2.09680064e-10 6.28116864e-09 6.96120784e-09] [ 6.28116864e-09 -2.09680064e-10 6.96120784e-09] [-6.28116864e-09 2.09680064e-10 6.96120784e-09] [ 2.09680064e-10 -6.28116864e-09 -6.96120784e-09] [-2.09680064e-10 6.28116864e-09 -6.96120784e-09] [-6.28116864e-09 -2.09680064e-10 -6.96120784e-09] [ 6.28116864e-09 2.09680064e-10 -6.96120784e-09] [ 2.09680064e-10 6.28116864e-09 -6.96120784e-09] [-2.09680064e-10 -6.28116864e-09 -6.96120784e-09] [-6.28116864e-09 2.09680064e-10 -6.96120784e-09] [ 6.28116864e-09 -2.09680064e-10 -6.96120784e-09] [-2.09680064e-10 6.28116864e-09 6.96120784e-09] [ 2.09680064e-10 -6.28116864e-09 6.96120784e-09] [ 6.28116864e-09 2.09680064e-10 6.96120784e-09] [-6.28116864e-09 -2.09680064e-10 6.96120784e-09]] stress = [ 2.54323950e-10 2.54323950e-10 -5.26090451e-10 -4.84152911e-28 3.72351966e-61 -1.41995278e-61] energy per atom = -21.993311845470103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP48_134_2m2n, while relaxed is A_tI24_140_hk. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.