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 16:56:46 -496.966747 10.231988 BFGS: 1 16:56:46 -511.100168 8.812749 BFGS: 2 16:56:46 -514.176911 8.053595 BFGS: 3 16:56:46 -515.798309 7.621338 BFGS: 4 16:56:46 -516.994105 7.392070 BFGS: 5 16:56:46 -518.053167 7.179114 BFGS: 6 16:56:46 -519.060773 7.073901 BFGS: 7 16:56:47 -520.033304 6.911985 BFGS: 8 16:56:47 -520.997146 6.848320 BFGS: 9 16:56:47 -521.949177 6.740787 BFGS: 10 16:56:47 -522.900693 6.664549 BFGS: 11 16:56:47 -523.852773 6.587581 BFGS: 12 16:56:47 -524.807504 6.515965 BFGS: 13 16:56:47 -525.765295 6.448270 BFGS: 14 16:56:47 -526.726859 6.382531 BFGS: 15 16:56:47 -527.692204 6.318684 BFGS: 16 16:56:47 -528.661714 6.257732 BFGS: 17 16:56:47 -529.635157 6.196781 BFGS: 18 16:56:47 -530.612957 6.139774 BFGS: 19 16:56:47 -531.594066 6.081050 BFGS: 20 16:56:47 -532.579165 6.022859 BFGS: 21 16:56:47 -533.567932 5.965272 BFGS: 22 16:56:47 -534.560739 5.912556 BFGS: 23 16:56:47 -535.556912 5.855804 BFGS: 24 16:56:48 -536.557025 5.799885 BFGS: 25 16:56:48 -537.560218 5.743297 BFGS: 26 16:56:48 -538.562585 5.689624 BFGS: 27 16:56:48 -539.562326 5.635718 BFGS: 28 16:56:48 -540.559073 5.581437 BFGS: 29 16:56:48 -541.552885 5.526967 BFGS: 30 16:56:48 -542.543548 5.484138 BFGS: 31 16:56:48 -543.531513 5.429988 BFGS: 32 16:56:48 -544.515091 5.379976 BFGS: 33 16:56:48 -545.495026 5.327410 BFGS: 34 16:56:48 -546.470451 5.279280 BFGS: 35 16:56:48 -547.442375 5.231483 BFGS: 36 16:56:48 -548.409566 5.204815 BFGS: 37 16:56:49 -549.373847 5.173082 BFGS: 38 16:56:49 -550.333887 5.138472 BFGS: 39 16:56:49 -551.290809 5.104042 BFGS: 40 16:56:49 -552.244345 5.069636 BFGS: 41 16:56:49 -553.195519 5.032419 BFGS: 42 16:56:49 -554.144709 4.998549 BFGS: 43 16:56:49 -555.092742 4.959569 BFGS: 44 16:56:49 -556.041271 4.934477 BFGS: 45 16:56:49 -556.989382 4.895936 BFGS: 46 16:56:49 -557.939525 4.863501 BFGS: 47 16:56:49 -558.892174 4.826614 BFGS: 48 16:56:49 -559.848119 4.804812 BFGS: 49 16:56:49 -560.807400 4.797906 BFGS: 50 16:56:50 -561.769429 4.794199 BFGS: 51 16:56:50 -562.726989 4.790557 BFGS: 52 16:56:50 -563.635409 4.758833 BFGS: 53 16:56:50 -564.665757 4.825670 BFGS: 54 16:56:50 -565.604293 4.833737 BFGS: 55 16:56:50 -566.461565 4.795791 BFGS: 56 16:56:50 -567.229305 4.735132 BFGS: 57 16:56:50 -567.963165 4.657305 BFGS: 58 16:56:50 -568.681442 4.581392 BFGS: 59 16:56:50 -569.388992 4.503673 BFGS: 60 16:56:50 -570.083906 4.428037 BFGS: 61 16:56:50 -570.768557 4.351545 BFGS: 62 16:56:50 -571.442471 4.270198 BFGS: 63 16:56:50 -572.103668 4.196015 BFGS: 64 16:56:50 -572.756590 4.113266 BFGS: 65 16:56:51 -573.399906 4.043941 BFGS: 66 16:56:51 -574.033907 3.960742 BFGS: 67 16:56:51 -574.658817 3.895345 BFGS: 68 16:56:51 -575.277527 3.819498 BFGS: 69 16:56:51 -575.884942 3.754796 BFGS: 70 16:56:51 -576.498456 3.686610 BFGS: 71 16:56:51 -577.103561 3.628609 BFGS: 72 16:56:51 -577.730450 3.582329 BFGS: 73 16:56:51 -578.522332 3.588349 BFGS: 74 16:56:52 -579.214081 3.563444 BFGS: 75 16:56:52 -580.198773 3.679227 BFGS: 76 16:56:52 -581.392207 3.860714 BFGS: 77 16:56:52 -582.352394 3.949482 BFGS: 78 16:56:52 -583.548885 4.102194 BFGS: 79 16:56:52 -585.472855 4.483274 BFGS: 80 16:56:52 -587.880769 5.083536 BFGS: 81 16:56:52 -590.886248 5.756027 BFGS: 82 16:56:52 -594.472734 6.711319 BFGS: 83 16:56:52 -598.192265 7.650401 BFGS: 84 16:56:52 -603.341441 9.477677 BFGS: 85 16:56:52 -607.949585 10.988391 BFGS: 86 16:56:52 -611.708640 12.076278 BFGS: 87 16:56:52 -615.512290 13.132497 BFGS: 88 16:56:52 -618.842974 13.904850 BFGS: 89 16:56:53 -622.226682 14.637622 BFGS: 90 16:56:53 -625.467303 15.226314 BFGS: 91 16:56:53 -628.709028 15.732613 BFGS: 92 16:56:53 -631.915148 16.135804 BFGS: 93 16:56:53 -635.126535 16.467337 BFGS: 94 16:56:53 -638.316072 16.717041 BFGS: 95 16:56:53 -641.485855 16.891320 BFGS: 96 16:56:53 -644.619276 17.000765 BFGS: 97 16:56:53 -647.639656 17.060117 BFGS: 98 16:56:53 -650.501127 17.088270 BFGS: 99 16:56:53 -653.238430 17.089088 BFGS: 100 16:56:53 -655.893986 17.075127 BFGS: 101 16:56:53 -658.506873 17.053964 BFGS: 102 16:56:54 -661.099970 17.031960 BFGS: 103 16:56:54 -663.685690 17.001570 BFGS: 104 16:56:54 -666.255417 16.964681 BFGS: 105 16:56:54 -668.803038 16.930979 BFGS: 106 16:56:54 -671.326400 16.884434 BFGS: 107 16:56:54 -673.828643 16.823525 BFGS: 108 16:56:54 -676.300486 16.758445 BFGS: 109 16:56:54 -678.752832 16.684507 BFGS: 110 16:56:55 -681.178376 16.595845 BFGS: 111 16:56:55 -683.580712 16.494572 BFGS: 112 16:56:55 -685.949778 16.389834 BFGS: 113 16:56:55 -688.279986 16.600790 BFGS: 114 16:56:55 -690.549220 18.617544 BFGS: 115 16:56:55 -692.751933 20.593739 BFGS: 116 16:56:55 -694.861400 22.533735 BFGS: 117 16:56:55 -696.873691 24.308671 BFGS: 118 16:56:56 -698.776609 25.962492 BFGS: 119 16:56:56 -700.595664 27.336980 BFGS: 120 16:56:56 -702.325816 28.617542 BFGS: 121 16:56:56 -704.023250 29.531963 BFGS: 122 16:56:56 -705.658443 30.523210 BFGS: 123 16:56:56 -707.321332 30.976998 BFGS: 124 16:56:56 -708.916309 31.865942 BFGS: 125 16:56:57 -710.582182 31.984613 BFGS: 126 16:56:57 -712.175999 32.693126 BFGS: 127 16:56:57 -713.824008 32.870880 BFGS: 128 16:56:57 -715.440403 33.289837 BFGS: 129 16:56:57 -717.075218 33.523734 BFGS: 130 16:56:57 -718.698866 33.808792 BFGS: 131 16:56:58 -720.322793 34.041143 BFGS: 132 16:56:58 -721.943783 34.275895 BFGS: 133 16:56:58 -723.560486 34.502141 BFGS: 134 16:56:58 -725.169186 34.725729 BFGS: 135 16:56:58 -726.774119 34.938329 BFGS: 136 16:56:58 -728.370406 35.152329 BFGS: 137 16:56:58 -729.960249 35.366573 BFGS: 138 16:56:58 -731.543349 35.579562 BFGS: 139 16:56:58 -733.118924 35.787668 BFGS: 140 16:56:58 -734.687959 36.012607 BFGS: 141 16:56:58 -736.250925 36.226083 BFGS: 142 16:56:58 -737.806571 36.443929 BFGS: 143 16:56:59 -739.358130 36.658484 BFGS: 144 16:56:59 -740.901534 36.878142 BFGS: 145 16:56:59 -742.442050 37.100125 BFGS: 146 16:56:59 -743.977562 37.332692 BFGS: 147 16:56:59 -745.509356 37.555596 BFGS: 148 16:56:59 -747.037472 37.788963 BFGS: 149 16:56:59 -748.564807 38.018345 BFGS: 150 16:56:59 -750.088323 38.261522 BFGS: 151 16:56:59 -751.612932 38.499044 BFGS: 152 16:56:59 -753.136042 38.757036 BFGS: 153 16:56:59 -754.662705 38.999238 BFGS: 154 16:56:59 -756.185396 39.279309 BFGS: 155 16:56:59 -757.720359 39.522000 BFGS: 156 16:56:59 -759.239959 39.845311 BFGS: 157 16:57:00 -760.791118 40.074631 BFGS: 158 16:57:00 -762.312296 40.431253 BFGS: 159 16:57:00 -763.868736 40.695521 BFGS: 160 16:57:00 -765.408365 41.044741 BFGS: 161 16:57:00 -766.970429 41.368165 BFGS: 162 16:57:00 -768.531622 41.721162 BFGS: 163 16:57:00 -770.106334 42.084159 BFGS: 164 16:57:00 -771.686457 42.466741 BFGS: 165 16:57:00 -773.277683 42.856933 BFGS: 166 16:57:00 -774.877743 43.265150 BFGS: 167 16:57:00 -776.487461 43.689681 BFGS: 168 16:57:00 -778.103944 44.132202 BFGS: 169 16:57:00 -779.729665 44.580368 BFGS: 170 16:57:00 -781.362737 45.043269 BFGS: 171 16:57:01 -783.005161 45.510521 BFGS: 172 16:57:01 -784.655810 45.999839 BFGS: 173 16:57:01 -786.313920 46.483304 BFGS: 174 16:57:01 -787.980795 46.970786 BFGS: 175 16:57:01 -789.655321 47.466327 BFGS: 176 16:57:01 -791.335970 47.947584 BFGS: 177 16:57:01 -793.025907 48.410839 BFGS: 178 16:57:01 -794.722373 48.859371 BFGS: 179 16:57:01 -796.425117 49.271029 BFGS: 180 16:57:01 -798.135392 49.661554 BFGS: 181 16:57:01 -799.854509 49.993245 BFGS: 182 16:57:01 -801.584373 50.274977 BFGS: 183 16:57:01 -803.327572 50.499292 BFGS: 184 16:57:01 -805.083471 50.654184 BFGS: 185 16:57:02 -806.859071 50.751994 BFGS: 186 16:57:02 -808.653706 50.790971 BFGS: 187 16:57:02 -810.475379 50.761287 BFGS: 188 16:57:02 -812.322113 50.683877 BFGS: 189 16:57:02 -814.206267 50.548132 BFGS: 190 16:57:02 -816.113331 50.398471 BFGS: 191 16:57:02 -818.073865 50.179259 BFGS: 192 16:57:02 -820.041866 49.990914 BFGS: 193 16:57:02 -822.091423 49.686740 BFGS: 194 16:57:02 -824.104563 49.507780 BFGS: 195 16:57:02 -826.226721 49.160213 BFGS: 196 16:57:02 -828.326901 48.922927 BFGS: 197 16:57:03 -830.485447 48.602189 BFGS: 198 16:57:03 -832.613580 48.327344 BFGS: 199 16:57:03 -834.725603 48.025521 BFGS: 200 16:57:03 -836.819589 47.744514 BFGS: 201 16:57:03 -838.895351 47.450970 BFGS: 202 16:57:03 -840.956252 47.158637 BFGS: 203 16:57:03 -843.001594 46.866527 BFGS: 204 16:57:03 -845.035537 46.573446 BFGS: 205 16:57:03 -847.054709 46.267338 BFGS: 206 16:57:03 -849.062803 45.956844 BFGS: 207 16:57:03 -851.058560 45.628513 BFGS: 208 16:57:03 -853.045008 45.287276 BFGS: 209 16:57:03 -855.020628 44.920959 BFGS: 210 16:57:04 -856.987469 44.533019 BFGS: 211 16:57:04 -858.945653 44.116772 BFGS: 212 16:57:04 -860.896513 43.680956 BFGS: 213 16:57:04 -862.840208 43.198641 BFGS: 214 16:57:04 -864.779469 42.698182 BFGS: 215 16:57:04 -866.712186 42.136284 BFGS: 216 16:57:04 -868.644556 41.561475 BFGS: 217 16:57:04 -870.570285 40.904625 BFGS: 218 16:57:04 -872.497524 40.259526 BFGS: 219 16:57:04 -874.419383 39.474655 BFGS: 220 16:57:04 -876.348038 38.767202 BFGS: 221 16:57:05 -878.265756 37.820988 BFGS: 222 16:57:05 -880.202366 37.069265 BFGS: 223 16:57:05 -882.119036 35.924998 BFGS: 224 16:57:05 -884.063234 35.100370 BFGS: 225 16:57:05 -885.986936 33.832589 BFGS: 226 16:57:06 -887.940250 32.812044 BFGS: 227 16:57:06 -889.886548 31.469896 BFGS: 228 16:57:06 -891.858497 30.232582 BFGS: 229 16:57:07 -893.837397 28.772513 BFGS: 230 16:57:07 -895.842942 27.330118 BFGS: 231 16:57:07 -897.861772 25.703322 BFGS: 232 16:57:07 -899.910900 24.052892 BFGS: 233 16:57:07 -901.982334 22.201577 BFGS: 234 16:57:07 -904.091471 20.288375 BFGS: 235 16:57:07 -906.232630 18.118547 BFGS: 236 16:57:07 -908.442326 16.590893 BFGS: 237 16:57:07 -910.741649 16.430618 BFGS: 238 16:57:08 -913.251139 15.590834 BFGS: 239 16:57:08 -914.687321 14.569638 BFGS: 240 16:57:08 -916.093428 13.327068 BFGS: 241 16:57:08 -917.302718 12.384543 BFGS: 242 16:57:08 -918.392263 11.431008 BFGS: 243 16:57:08 -919.396982 10.866623 BFGS: 244 16:57:08 -920.310297 11.305098 BFGS: 245 16:57:08 -921.158970 11.691532 BFGS: 246 16:57:08 -921.934860 12.023058 BFGS: 247 16:57:08 -922.657045 12.309674 BFGS: 248 16:57:08 -923.320597 12.534907 BFGS: 249 16:57:08 -923.938384 12.717262 BFGS: 250 16:57:09 -924.508130 12.837178 BFGS: 251 16:57:09 -925.038454 12.909734 BFGS: 252 16:57:09 -925.528881 12.925638 BFGS: 253 16:57:09 -925.985057 12.895111 BFGS: 254 16:57:09 -926.407493 12.811285 BFGS: 255 16:57:09 -926.800169 12.681659 BFGS: 256 16:57:09 -927.164062 12.501988 BFGS: 257 16:57:09 -927.502144 12.278145 BFGS: 258 16:57:09 -927.815897 12.007702 BFGS: 259 16:57:09 -928.107511 11.694694 BFGS: 260 16:57:09 -928.378662 11.338502 BFGS: 261 16:57:09 -928.631916 10.943043 BFGS: 262 16:57:09 -928.869011 10.510185 BFGS: 263 16:57:10 -929.092225 10.038450 BFGS: 264 16:57:10 -929.303465 9.530598 BFGS: 265 16:57:10 -929.504927 8.991061 BFGS: 266 16:57:10 -929.698133 8.421716 BFGS: 267 16:57:10 -929.884788 7.827795 BFGS: 268 16:57:10 -930.065787 7.213589 BFGS: 269 16:57:10 -930.242073 6.585504 BFGS: 270 16:57:10 -930.413467 5.952820 BFGS: 271 16:57:10 -930.580333 5.319759 BFGS: 272 16:57:10 -930.742152 4.698839 BFGS: 273 16:57:10 -930.898523 4.096144 BFGS: 274 16:57:10 -931.048741 3.835782 BFGS: 275 16:57:10 -931.192891 3.806504 BFGS: 276 16:57:10 -931.330334 3.759902 BFGS: 277 16:57:10 -931.461558 3.699018 BFGS: 278 16:57:11 -931.586552 3.627484 BFGS: 279 16:57:11 -931.705951 3.551638 BFGS: 280 16:57:11 -931.819974 3.467596 BFGS: 281 16:57:11 -931.929478 3.381587 BFGS: 282 16:57:11 -932.034874 3.294413 BFGS: 283 16:57:11 -932.136527 3.210140 BFGS: 284 16:57:11 -932.235430 3.123368 BFGS: 285 16:57:11 -932.331739 3.050277 BFGS: 286 16:57:11 -932.425623 3.117032 BFGS: 287 16:57:11 -932.517813 3.179432 BFGS: 288 16:57:11 -932.608558 3.424401 BFGS: 289 16:57:11 -932.698106 3.682346 BFGS: 290 16:57:11 -932.786702 3.936005 BFGS: 291 16:57:11 -932.874824 4.186445 BFGS: 292 16:57:12 -932.962812 4.434413 BFGS: 293 16:57:12 -933.051189 4.685583 BFGS: 294 16:57:12 -933.140399 4.928817 BFGS: 295 16:57:12 -933.231254 5.167309 BFGS: 296 16:57:12 -933.324983 5.398695 BFGS: 297 16:57:12 -933.422119 5.626247 BFGS: 298 16:57:12 -933.523238 5.842724 BFGS: 299 16:57:12 -933.628963 6.047505 BFGS: 300 16:57:12 -933.739847 6.242452 BFGS: 301 16:57:12 -933.856423 6.425774 BFGS: 302 16:57:12 -933.979616 6.594163 BFGS: 303 16:57:12 -934.109781 6.758649 BFGS: 304 16:57:12 -934.247231 6.909790 BFGS: 305 16:57:12 -934.392194 7.048381 BFGS: 306 16:57:13 -934.545272 7.174784 BFGS: 307 16:57:13 -934.706527 7.298442 BFGS: 308 16:57:13 -934.876737 7.397446 BFGS: 309 16:57:13 -935.055774 7.503222 BFGS: 310 16:57:13 -935.244966 7.579166 BFGS: 311 16:57:13 -935.443960 7.669941 BFGS: 312 16:57:13 -935.654151 7.723377 BFGS: 313 16:57:13 -935.874664 7.801794 BFGS: 314 16:57:13 -936.108062 7.829090 BFGS: 315 16:57:13 -936.352712 7.903898 BFGS: 316 16:57:13 -936.612363 7.896867 BFGS: 317 16:57:13 -936.882662 7.991156 BFGS: 318 16:57:13 -937.174651 7.872936 BFGS: 319 16:57:13 -937.481342 8.376678 BFGS: 320 16:57:13 -937.797619 8.691515 BFGS: 321 16:57:14 -938.145672 8.689979 BFGS: 322 16:57:14 -938.509617 8.675934 BFGS: 323 16:57:14 -938.890375 8.649119 BFGS: 324 16:57:14 -939.288647 8.615557 BFGS: 325 16:57:14 -939.705263 8.576504 BFGS: 326 16:57:14 -940.141212 8.533804 BFGS: 327 16:57:14 -940.597486 8.488185 BFGS: 328 16:57:14 -941.075302 8.440563 BFGS: 329 16:57:14 -941.575989 8.392193 BFGS: 330 16:57:14 -942.099874 8.342779 BFGS: 331 16:57:14 -942.647676 8.289683 BFGS: 332 16:57:14 -943.220951 8.238847 BFGS: 333 16:57:14 -943.819833 8.190107 BFGS: 334 16:57:14 -944.446380 8.141692 BFGS: 335 16:57:14 -945.100035 8.092709 BFGS: 336 16:57:15 -945.781178 8.047714 BFGS: 337 16:57:15 -946.490669 8.005084 BFGS: 338 16:57:15 -947.228936 7.965125 BFGS: 339 16:57:15 -947.996249 7.928431 BFGS: 340 16:57:15 -948.792864 7.894516 BFGS: 341 16:57:15 -949.619808 7.864109 BFGS: 342 16:57:15 -950.475725 7.836560 BFGS: 343 16:57:15 -951.360283 7.813735 BFGS: 344 16:57:15 -952.272410 7.794174 BFGS: 345 16:57:15 -953.211068 7.816086 BFGS: 346 16:57:15 -954.175007 7.941706 BFGS: 347 16:57:15 -955.162669 8.063909 BFGS: 348 16:57:15 -956.172330 8.186829 BFGS: 349 16:57:15 -957.202026 8.300967 BFGS: 350 16:57:16 -958.249526 8.410840 BFGS: 351 16:57:16 -959.311858 8.515874 BFGS: 352 16:57:16 -960.386732 8.616538 BFGS: 353 16:57:16 -961.471252 8.712550 BFGS: 354 16:57:16 -962.562869 8.804445 BFGS: 355 16:57:16 -963.658936 8.895056 BFGS: 356 16:57:16 -964.756740 8.979604 BFGS: 357 16:57:16 -965.853291 9.061145 BFGS: 358 16:57:16 -966.945462 9.142585 BFGS: 359 16:57:16 -968.049743 9.210643 BFGS: 360 16:57:16 -969.206216 9.234947 BFGS: 361 16:57:16 -970.213499 9.303096 BFGS: 362 16:57:16 -971.232970 9.371634 BFGS: 363 16:57:17 -972.247076 9.433171 BFGS: 364 16:57:17 -973.250798 9.490727 BFGS: 365 16:57:17 -974.243966 9.538816 BFGS: 366 16:57:17 -975.226917 9.586720 BFGS: 367 16:57:17 -976.199614 9.629995 BFGS: 368 16:57:17 -977.162575 9.669482 BFGS: 369 16:57:17 -978.116119 9.705272 BFGS: 370 16:57:17 -979.060617 9.737762 BFGS: 371 16:57:17 -979.996320 9.767115 BFGS: 372 16:57:17 -980.923507 9.793591 BFGS: 373 16:57:17 -981.842398 9.817344 BFGS: 374 16:57:17 -982.753248 9.837543 BFGS: 375 16:57:17 -983.656416 9.856555 BFGS: 376 16:57:18 -984.551836 9.873181 BFGS: 377 16:57:18 -985.439675 9.887742 BFGS: 378 16:57:18 -986.320164 9.900182 BFGS: 379 16:57:18 -987.193412 9.910760 BFGS: 380 16:57:18 -988.059613 9.919437 BFGS: 381 16:57:18 -988.919030 9.926186 BFGS: 382 16:57:18 -989.771607 9.933124 BFGS: 383 16:57:18 -990.618525 9.937845 BFGS: 384 16:57:18 -991.459059 9.939368 BFGS: 385 16:57:18 -992.295112 9.947769 BFGS: 386 16:57:18 -993.124551 9.949279 BFGS: 387 16:57:18 -993.948689 9.960948 BFGS: 388 16:57:18 -994.765833 9.966968 BFGS: 389 16:57:19 -995.578883 9.969832 BFGS: 390 16:57:19 -996.387295 9.973160 BFGS: 391 16:57:19 -997.192554 9.977595 BFGS: 392 16:57:19 -997.990234 9.969628 BFGS: 393 16:57:19 -998.784941 9.963093 BFGS: 394 16:57:19 -999.572155 9.956659 BFGS: 395 16:57:19 -1000.356572 9.943061 BFGS: 396 16:57:19 -1001.133549 9.934281 BFGS: 397 16:57:19 -1001.907697 9.919517 BFGS: 398 16:57:19 -1002.674544 9.906977 BFGS: 399 16:57:19 -1003.438903 9.890552 BFGS: 400 16:57:19 -1004.195909 9.878446 BFGS: 401 16:57:19 -1004.949875 9.859965 BFGS: 402 16:57:20 -1005.696921 9.846081 BFGS: 403 16:57:20 -1006.441166 9.823846 BFGS: 404 16:57:20 -1007.178439 9.814222 BFGS: 405 16:57:20 -1007.913498 9.791126 BFGS: 406 16:57:20 -1008.641625 9.774364 BFGS: 407 16:57:20 -1009.367246 9.762036 BFGS: 408 16:57:20 -1010.086543 9.740614 BFGS: 409 16:57:20 -1010.802397 9.716663 BFGS: 410 16:57:20 -1011.513040 9.692292 BFGS: 411 16:57:20 -1012.221033 9.666282 BFGS: 412 16:57:20 -1012.922712 9.643569 BFGS: 413 16:57:20 -1013.621588 9.616175 BFGS: 414 16:57:21 -1014.314308 9.591726 BFGS: 415 16:57:21 -1015.004239 9.562712 BFGS: 416 16:57:21 -1015.688091 9.536676 BFGS: 417 16:57:21 -1016.369197 9.505943 BFGS: 418 16:57:21 -1017.044215 9.478402 BFGS: 419 16:57:21 -1017.716568 9.445839 BFGS: 420 16:57:21 -1018.383366 9.413675 BFGS: 421 16:57:21 -1019.048052 9.384159 BFGS: 422 16:57:21 -1019.710059 9.352060 BFGS: 423 16:57:21 -1020.368036 9.330615 BFGS: 424 16:57:21 -1021.022538 9.296942 BFGS: 425 16:57:21 -1021.672114 9.268016 BFGS: 426 16:57:21 -1022.316883 9.232686 BFGS: 427 16:57:21 -1022.957264 9.198962 BFGS: 428 16:57:21 -1023.593468 9.158076 BFGS: 429 16:57:22 -1024.225411 9.125269 BFGS: 430 16:57:22 -1024.853607 9.087905 BFGS: 431 16:57:22 -1025.475757 9.050522 BFGS: 432 16:57:22 -1026.096218 9.009053 BFGS: 433 16:57:22 -1026.709803 8.973868 BFGS: 434 16:57:22 -1027.322515 8.924771 BFGS: 435 16:57:22 -1027.926611 8.886842 BFGS: 436 16:57:22 -1028.529027 8.836597 BFGS: 437 16:57:22 -1029.123997 8.800840 BFGS: 438 16:57:22 -1029.716025 8.748911 BFGS: 439 16:57:22 -1030.301419 8.700908 BFGS: 440 16:57:22 -1030.883051 8.647975 BFGS: 441 16:57:22 -1031.458206 8.600759 BFGS: 442 16:57:22 -1032.028349 8.545147 BFGS: 443 16:57:23 -1032.592625 8.493244 BFGS: 444 16:57:23 -1033.151897 8.439621 BFGS: 445 16:57:23 -1033.705088 8.380309 BFGS: 446 16:57:23 -1034.252708 8.318826 BFGS: 447 16:57:23 -1034.794138 8.260173 BFGS: 448 16:57:23 -1035.330067 8.194304 BFGS: 449 16:57:23 -1035.859922 8.132441 BFGS: 450 16:57:23 -1036.383899 8.063168 BFGS: 451 16:57:23 -1036.900788 7.993881 BFGS: 452 16:57:23 -1037.411927 7.920631 BFGS: 453 16:57:23 -1037.915554 7.847346 BFGS: 454 16:57:23 -1038.413600 7.773554 BFGS: 455 16:57:23 -1038.903801 7.696415 BFGS: 456 16:57:23 -1039.388518 7.614596 BFGS: 457 16:57:23 -1039.864292 7.537357 BFGS: 458 16:57:24 -1040.335339 7.449657 BFGS: 459 16:57:24 -1040.796185 7.364154 BFGS: 460 16:57:24 -1041.253066 7.271959 BFGS: 461 16:57:24 -1041.698943 7.183041 BFGS: 462 16:57:24 -1042.140894 7.086214 BFGS: 463 16:57:24 -1042.571825 6.992600 BFGS: 464 16:57:24 -1042.998162 6.892573 BFGS: 465 16:57:24 -1043.414239 6.793182 BFGS: 466 16:57:24 -1043.824294 6.688756 BFGS: 467 16:57:24 -1044.225103 6.584065 BFGS: 468 16:57:24 -1044.618966 6.479681 BFGS: 469 16:57:24 -1045.003856 6.373802 BFGS: 470 16:57:24 -1045.381581 6.259945 BFGS: 471 16:57:24 -1045.750354 6.145668 BFGS: 472 16:57:25 -1046.111381 6.027141 BFGS: 473 16:57:25 -1046.463473 5.908276 BFGS: 474 16:57:25 -1046.807646 5.784358 BFGS: 475 16:57:25 -1047.142782 5.661575 BFGS: 476 16:57:25 -1047.470040 5.531444 BFGS: 477 16:57:25 -1047.787936 5.406032 BFGS: 478 16:57:25 -1048.098277 5.268255 BFGS: 479 16:57:25 -1048.398686 5.141692 BFGS: 480 16:57:25 -1048.691982 4.996516 BFGS: 481 16:57:25 -1048.975103 4.936272 BFGS: 482 16:57:25 -1049.250881 4.957421 BFGS: 483 16:57:25 -1049.516985 4.975658 BFGS: 484 16:57:25 -1049.775167 4.992206 BFGS: 485 16:57:25 -1050.024206 5.007309 BFGS: 486 16:57:26 -1050.265015 5.019585 BFGS: 487 16:57:26 -1050.496964 5.030970 BFGS: 488 16:57:26 -1050.720575 5.039106 BFGS: 489 16:57:26 -1050.935495 5.046424 BFGS: 490 16:57:26 -1051.142070 5.050366 BFGS: 491 16:57:26 -1051.340084 5.053362 BFGS: 492 16:57:26 -1051.529798 5.052955 BFGS: 493 16:57:26 -1051.711077 5.051399 BFGS: 494 16:57:26 -1051.884136 5.046424 BFGS: 495 16:57:26 -1052.048893 5.040075 BFGS: 496 16:57:26 -1052.205536 5.030263 BFGS: 497 16:57:26 -1052.354026 5.018854 BFGS: 498 16:57:26 -1052.494535 5.003887 BFGS: 499 16:57:26 -1052.627230 4.987103 BFGS: 500 16:57:26 -1052.752121 4.966428 BFGS: 501 16:57:27 -1052.869351 4.942853 BFGS: 502 16:57:27 -1052.978949 4.917548 BFGS: 503 16:57:27 -1053.081125 4.888015 BFGS: 504 16:57:27 -1053.176037 4.855470 BFGS: 505 16:57:27 -1053.263671 4.819690 BFGS: 506 16:57:27 -1053.344247 4.779448 BFGS: 507 16:57:27 -1053.417933 4.735937 BFGS: 508 16:57:27 -1053.485040 4.686821 BFGS: 509 16:57:27 -1053.545835 4.633431 BFGS: 510 16:57:27 -1053.600794 4.573547 BFGS: 511 16:57:27 -1053.650453 4.508450 BFGS: 512 16:57:27 -1053.695727 4.432961 BFGS: 513 16:57:27 -1053.737710 4.351422 BFGS: 514 16:57:27 -1053.778628 4.247585 BFGS: 515 16:57:28 -1053.821925 4.133823 BFGS: 516 16:57:28 -1053.875392 3.955034 BFGS: 517 16:57:28 -1053.956843 3.726247 BFGS: 518 16:57:28 -1054.054443 3.383908 BFGS: 519 16:57:28 -1054.166901 3.252743 BFGS: 520 16:57:28 -1054.236672 3.160459 BFGS: 521 16:57:28 -1054.300045 3.128346 BFGS: 522 16:57:28 -1054.361968 3.088804 BFGS: 523 16:57:28 -1054.425265 3.045302 BFGS: 524 16:57:28 -1054.491879 2.986762 BFGS: 525 16:57:28 -1054.563909 2.907937 BFGS: 526 16:57:28 -1054.643734 2.800318 BFGS: 527 16:57:28 -1054.734494 2.661576 BFGS: 528 16:57:28 -1054.840772 2.637378 BFGS: 529 16:57:29 -1054.970730 2.628227 BFGS: 530 16:57:29 -1055.143081 2.669829 BFGS: 531 16:57:29 -1055.299578 2.781266 BFGS: 532 16:57:29 -1055.374083 2.747498 BFGS: 533 16:57:29 -1055.424171 2.661746 BFGS: 534 16:57:29 -1055.463551 2.554928 BFGS: 535 16:57:29 -1055.493747 2.427320 BFGS: 536 16:57:29 -1055.515412 2.276419 BFGS: 537 16:57:29 -1055.529809 2.088371 BFGS: 538 16:57:29 -1055.539086 1.919786 BFGS: 539 16:57:29 -1055.556078 1.635164 BFGS: 540 16:57:29 -1055.590887 1.082054 BFGS: 541 16:57:29 -1055.634837 0.437260 BFGS: 542 16:57:29 -1055.661376 0.316214 BFGS: 543 16:57:30 -1055.674813 0.206242 BFGS: 544 16:57:30 -1055.678124 0.088692 BFGS: 545 16:57:30 -1055.678677 0.044633 BFGS: 546 16:57:30 -1055.678932 0.020410 BFGS: 547 16:57:30 -1055.678962 0.013320 BFGS: 548 16:57:30 -1055.678967 0.004936 BFGS: 549 16:57:30 -1055.678968 0.002196 BFGS: 550 16:57:30 -1055.678968 0.000961 BFGS: 551 16:57:30 -1055.678969 0.000308 BFGS: 552 16:57:30 -1055.678969 0.000067 BFGS: 553 16:57:30 -1055.678969 0.000016 BFGS: 554 16:57:30 -1055.678969 0.000011 BFGS: 555 16:57:30 -1055.678969 0.000004 BFGS: 556 16:57:30 -1055.678969 0.000001 BFGS: 557 16:57:31 -1055.678969 0.000001 BFGS: 558 16:57:31 -1055.678969 0.000000 BFGS: 559 16:57:31 -1055.678969 0.000000 BFGS: 560 16:57:31 -1055.678969 0.000000 BFGS: 561 16:57:31 -1055.678969 0.000000 BFGS: 562 16:57:31 -1055.678969 0.000000 BFGS: 563 16:57:31 -1055.678969 0.000000 BFGS: 564 16:57:31 -1055.678969 0.000000 BFGS: 565 16:57:31 -1055.678969 0.000000 Minimization converged after 565 steps. Maximum force component: 6.6581477726221456e-09 eV/Angstrom Maximum stress component: 5.271005103185242e-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([[5.546998336023924, -4.69296038087171e-37, 9.612820495673901e-37], [1.723449524922681e-35, 5.546998336023797, 4.73997392300203e-18], [1.8262190041169507e-36, 3.0616833219848292e-18, 5.395162604232688]]) forces = [[ 1.16358386e-09 1.16358386e-09 -6.65814777e-09] [-1.16358386e-09 -1.16358386e-09 -6.65814777e-09] [-1.16358386e-09 1.16358386e-09 -6.65814777e-09] [ 1.16358386e-09 -1.16358386e-09 -6.65814777e-09] [-1.16358386e-09 1.16358386e-09 6.65814777e-09] [ 1.16358386e-09 -1.16358386e-09 6.65814777e-09] [ 1.16358386e-09 1.16358386e-09 6.65814777e-09] [-1.16358386e-09 -1.16358386e-09 6.65814777e-09] [ 2.32314353e-09 2.32314353e-09 6.22872392e-09] [-2.32314353e-09 -2.32314353e-09 6.22872392e-09] [-2.32314353e-09 2.32314353e-09 6.22872392e-09] [ 2.32314353e-09 -2.32314353e-09 6.22872392e-09] [-2.32314353e-09 2.32314353e-09 -6.22872392e-09] [ 2.32314353e-09 -2.32314353e-09 -6.22872392e-09] [ 2.32314353e-09 2.32314353e-09 -6.22872392e-09] [-2.32314353e-09 -2.32314353e-09 -6.22872392e-09] [ 5.03395660e-09 4.02956956e-09 -2.28750937e-09] [-5.03395660e-09 -4.02956956e-09 -2.28750937e-09] [-4.02956956e-09 5.03395660e-09 -2.28750937e-09] [ 4.02956956e-09 -5.03395660e-09 -2.28750937e-09] [-5.03395660e-09 4.02956956e-09 2.28750937e-09] [ 5.03395660e-09 -4.02956956e-09 2.28750937e-09] [ 4.02956956e-09 5.03395660e-09 2.28750937e-09] [-4.02956956e-09 -5.03395660e-09 2.28750937e-09] [-5.03395660e-09 -4.02956956e-09 2.28750937e-09] [ 5.03395660e-09 4.02956956e-09 2.28750937e-09] [ 4.02956956e-09 -5.03395660e-09 2.28750937e-09] [-4.02956956e-09 5.03395660e-09 2.28750937e-09] [ 5.03395660e-09 -4.02956956e-09 -2.28750937e-09] [-5.03395660e-09 4.02956956e-09 -2.28750937e-09] [-4.02956956e-09 -5.03395660e-09 -2.28750937e-09] [ 4.02956956e-09 5.03395660e-09 -2.28750937e-09] [-4.70733629e-09 -3.20790139e-09 4.40171941e-09] [ 4.70733629e-09 3.20790139e-09 4.40171941e-09] [ 3.20790139e-09 -4.70733629e-09 4.40171941e-09] [-3.20790139e-09 4.70733629e-09 4.40171941e-09] [ 4.70733629e-09 -3.20790139e-09 -4.40171941e-09] [-4.70733629e-09 3.20790139e-09 -4.40171941e-09] [-3.20790139e-09 -4.70733629e-09 -4.40171941e-09] [ 3.20790139e-09 4.70733629e-09 -4.40171941e-09] [ 4.70733629e-09 3.20790139e-09 -4.40171941e-09] [-4.70733629e-09 -3.20790139e-09 -4.40171941e-09] [-3.20790139e-09 4.70733629e-09 -4.40171941e-09] [ 3.20790139e-09 -4.70733629e-09 -4.40171941e-09] [-4.70733629e-09 3.20790139e-09 4.40171941e-09] [ 4.70733629e-09 -3.20790139e-09 4.40171941e-09] [ 3.20790139e-09 4.70733629e-09 4.40171941e-09] [-3.20790139e-09 -4.70733629e-09 4.40171941e-09]] stress = [ 5.27100510e-10 5.27100510e-10 3.09567686e-10 -2.19424035e-26 -5.27190839e-32 2.26430667e-48] energy per atom = -21.993311845470455 =============================================== 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.