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 09:57:41 -496.966747 10.231988 BFGS: 1 09:57:41 -511.100168 8.812749 BFGS: 2 09:57:41 -514.176911 8.053595 BFGS: 3 09:57:41 -515.798309 7.621338 BFGS: 4 09:57:41 -516.994105 7.392070 BFGS: 5 09:57:41 -518.053167 7.179114 BFGS: 6 09:57:41 -519.060773 7.073901 BFGS: 7 09:57:41 -520.033304 6.911985 BFGS: 8 09:57:41 -520.997146 6.848320 BFGS: 9 09:57:41 -521.949177 6.740787 BFGS: 10 09:57:41 -522.900693 6.664549 BFGS: 11 09:57:41 -523.852773 6.587581 BFGS: 12 09:57:41 -524.807504 6.515965 BFGS: 13 09:57:41 -525.765295 6.448270 BFGS: 14 09:57:41 -526.726859 6.382531 BFGS: 15 09:57:41 -527.692204 6.318684 BFGS: 16 09:57:41 -528.661714 6.257732 BFGS: 17 09:57:42 -529.635157 6.196781 BFGS: 18 09:57:42 -530.612957 6.139774 BFGS: 19 09:57:42 -531.594066 6.081050 BFGS: 20 09:57:42 -532.579165 6.022859 BFGS: 21 09:57:42 -533.567932 5.965272 BFGS: 22 09:57:42 -534.560739 5.912556 BFGS: 23 09:57:42 -535.556912 5.855804 BFGS: 24 09:57:42 -536.557025 5.799885 BFGS: 25 09:57:42 -537.560218 5.743297 BFGS: 26 09:57:42 -538.562585 5.689624 BFGS: 27 09:57:42 -539.562326 5.635718 BFGS: 28 09:57:42 -540.559073 5.581437 BFGS: 29 09:57:42 -541.552885 5.526967 BFGS: 30 09:57:42 -542.543548 5.484138 BFGS: 31 09:57:42 -543.531513 5.429988 BFGS: 32 09:57:42 -544.515091 5.379976 BFGS: 33 09:57:42 -545.495026 5.327410 BFGS: 34 09:57:42 -546.470451 5.279280 BFGS: 35 09:57:43 -547.442375 5.231483 BFGS: 36 09:57:43 -548.409566 5.204815 BFGS: 37 09:57:43 -549.373847 5.173082 BFGS: 38 09:57:43 -550.333887 5.138472 BFGS: 39 09:57:43 -551.290809 5.104042 BFGS: 40 09:57:43 -552.244345 5.069636 BFGS: 41 09:57:43 -553.195519 5.032419 BFGS: 42 09:57:43 -554.144709 4.998549 BFGS: 43 09:57:43 -555.092742 4.959569 BFGS: 44 09:57:43 -556.041271 4.934477 BFGS: 45 09:57:44 -556.989382 4.895936 BFGS: 46 09:57:44 -557.939525 4.863501 BFGS: 47 09:57:44 -558.892174 4.826614 BFGS: 48 09:57:44 -559.848119 4.804812 BFGS: 49 09:57:44 -560.807400 4.797906 BFGS: 50 09:57:44 -561.769429 4.794199 BFGS: 51 09:57:44 -562.726989 4.790557 BFGS: 52 09:57:44 -563.635409 4.758833 BFGS: 53 09:57:44 -564.665757 4.825670 BFGS: 54 09:57:44 -565.604293 4.833737 BFGS: 55 09:57:44 -566.461565 4.795791 BFGS: 56 09:57:44 -567.229305 4.735132 BFGS: 57 09:57:44 -567.963165 4.657305 BFGS: 58 09:57:44 -568.681442 4.581392 BFGS: 59 09:57:45 -569.388992 4.503673 BFGS: 60 09:57:45 -570.083906 4.428037 BFGS: 61 09:57:45 -570.768557 4.351545 BFGS: 62 09:57:45 -571.442471 4.270198 BFGS: 63 09:57:45 -572.103668 4.196015 BFGS: 64 09:57:45 -572.756590 4.113266 BFGS: 65 09:57:45 -573.399906 4.043941 BFGS: 66 09:57:45 -574.033907 3.960742 BFGS: 67 09:57:45 -574.658817 3.895345 BFGS: 68 09:57:45 -575.277527 3.819498 BFGS: 69 09:57:46 -575.884942 3.754796 BFGS: 70 09:57:46 -576.498456 3.686610 BFGS: 71 09:57:46 -577.103561 3.628609 BFGS: 72 09:57:46 -577.730450 3.582329 BFGS: 73 09:57:46 -578.522332 3.588349 BFGS: 74 09:57:46 -579.214081 3.563444 BFGS: 75 09:57:46 -580.198777 3.679229 BFGS: 76 09:57:46 -581.392207 3.860714 BFGS: 77 09:57:46 -582.352417 3.949492 BFGS: 78 09:57:47 -583.548902 4.102203 BFGS: 79 09:57:47 -585.472942 4.483304 BFGS: 80 09:57:47 -587.880900 5.083587 BFGS: 81 09:57:47 -590.886440 5.756091 BFGS: 82 09:57:47 -594.472942 6.711394 BFGS: 83 09:57:47 -598.192469 7.650469 BFGS: 84 09:57:47 -603.342112 9.477727 BFGS: 85 09:57:47 -607.950391 10.988484 BFGS: 86 09:57:47 -611.709584 12.076446 BFGS: 87 09:57:47 -615.513842 13.132990 BFGS: 88 09:57:47 -618.844501 13.905362 BFGS: 89 09:57:47 -622.228424 14.638239 BFGS: 90 09:57:47 -625.469070 15.226904 BFGS: 91 09:57:47 -628.710882 15.733150 BFGS: 92 09:57:47 -631.917105 16.136248 BFGS: 93 09:57:47 -635.128634 16.467666 BFGS: 94 09:57:47 -638.318326 16.717241 BFGS: 95 09:57:47 -641.488248 16.891384 BFGS: 96 09:57:48 -644.621754 17.000692 BFGS: 97 09:57:48 -647.641765 17.059913 BFGS: 98 09:57:48 -650.502900 17.087961 BFGS: 99 09:57:48 -653.239926 17.088690 BFGS: 100 09:57:48 -655.895278 17.074648 BFGS: 101 09:57:48 -658.508019 17.053406 BFGS: 102 09:57:48 -661.101004 17.031323 BFGS: 103 09:57:48 -663.686610 17.000852 BFGS: 104 09:57:48 -666.256241 16.963882 BFGS: 105 09:57:48 -668.803775 16.930097 BFGS: 106 09:57:48 -671.327069 16.883465 BFGS: 107 09:57:48 -673.829249 16.822465 BFGS: 108 09:57:48 -676.301034 16.757290 BFGS: 109 09:57:48 -678.753321 16.683249 BFGS: 110 09:57:48 -681.178779 16.594473 BFGS: 111 09:57:49 -683.581011 16.493073 BFGS: 112 09:57:49 -685.949891 16.388191 BFGS: 113 09:57:49 -688.279830 16.618517 BFGS: 114 09:57:49 -690.548662 18.636148 BFGS: 115 09:57:49 -692.750851 20.612812 BFGS: 116 09:57:49 -694.859636 22.552955 BFGS: 117 09:57:49 -696.871188 24.327533 BFGS: 118 09:57:49 -698.773342 25.980803 BFGS: 119 09:57:49 -700.591758 27.354280 BFGS: 120 09:57:50 -702.321375 28.634089 BFGS: 121 09:57:50 -704.018519 29.547238 BFGS: 122 09:57:50 -705.653460 30.538140 BFGS: 123 09:57:50 -707.316370 30.990531 BFGS: 124 09:57:50 -708.911253 31.879529 BFGS: 125 09:57:50 -710.577221 31.997667 BFGS: 126 09:57:50 -712.171168 32.705166 BFGS: 127 09:57:50 -713.819245 32.883251 BFGS: 128 09:57:50 -715.435822 33.301447 BFGS: 129 09:57:50 -717.070772 33.535252 BFGS: 130 09:57:51 -718.694595 33.819886 BFGS: 131 09:57:51 -720.318676 34.051967 BFGS: 132 09:57:51 -721.939824 34.286353 BFGS: 133 09:57:51 -723.556678 34.512256 BFGS: 134 09:57:51 -725.165522 34.735467 BFGS: 135 09:57:51 -726.770588 34.947671 BFGS: 136 09:57:51 -728.366997 35.161261 BFGS: 137 09:57:51 -729.956953 35.375076 BFGS: 138 09:57:51 -731.540149 35.587625 BFGS: 139 09:57:52 -733.115811 35.795281 BFGS: 140 09:57:52 -734.684925 36.019761 BFGS: 141 09:57:52 -736.247965 36.232770 BFGS: 142 09:57:52 -737.803673 36.450143 BFGS: 143 09:57:52 -739.355284 36.664218 BFGS: 144 09:57:52 -740.898737 36.883394 BFGS: 145 09:57:52 -742.439297 37.104885 BFGS: 146 09:57:52 -743.974846 37.336960 BFGS: 147 09:57:53 -745.506676 37.559368 BFGS: 148 09:57:53 -747.034822 37.792228 BFGS: 149 09:57:53 -748.562183 38.021100 BFGS: 150 09:57:53 -750.085725 38.263755 BFGS: 151 09:57:53 -751.610343 38.500753 BFGS: 152 09:57:53 -753.133463 38.758199 BFGS: 153 09:57:53 -754.660138 38.999866 BFGS: 154 09:57:54 -756.182845 39.279352 BFGS: 155 09:57:54 -757.717806 39.521511 BFGS: 156 09:57:54 -759.237422 39.844166 BFGS: 157 09:57:54 -760.788567 40.072952 BFGS: 158 09:57:54 -762.309745 40.428918 BFGS: 159 09:57:54 -763.866182 40.692531 BFGS: 160 09:57:54 -765.405774 41.041100 BFGS: 161 09:57:55 -766.967812 41.363819 BFGS: 162 09:57:55 -768.528960 41.716108 BFGS: 163 09:57:55 -770.103620 42.078365 BFGS: 164 09:57:55 -771.683685 42.460189 BFGS: 165 09:57:55 -773.274846 42.849602 BFGS: 166 09:57:55 -774.874818 43.257027 BFGS: 167 09:57:55 -776.484450 43.680757 BFGS: 168 09:57:55 -778.100843 44.122470 BFGS: 169 09:57:55 -779.726468 44.569834 BFGS: 170 09:57:56 -781.359429 45.031948 BFGS: 171 09:57:56 -783.001742 45.498439 BFGS: 172 09:57:56 -784.652266 45.987033 BFGS: 173 09:57:56 -786.310232 46.469842 BFGS: 174 09:57:56 -787.976953 46.956751 BFGS: 175 09:57:56 -789.651332 47.451835 BFGS: 176 09:57:56 -791.331825 47.932790 BFGS: 177 09:57:56 -793.021593 48.395942 BFGS: 178 09:57:56 -794.717889 48.844591 BFGS: 179 09:57:56 -796.420423 49.256646 BFGS: 180 09:57:57 -798.130482 49.647832 BFGS: 181 09:57:57 -799.849339 49.980502 BFGS: 182 09:57:57 -801.578890 50.263469 BFGS: 183 09:57:57 -803.321689 50.489306 BFGS: 184 09:57:57 -805.077120 50.645863 BFGS: 185 09:57:57 -806.852107 50.745545 BFGS: 186 09:57:57 -808.646066 50.786326 BFGS: 187 09:57:57 -810.466845 50.758647 BFGS: 188 09:57:57 -812.312723 50.682814 BFGS: 189 09:57:57 -814.195601 50.549148 BFGS: 190 09:57:57 -816.101818 50.400335 BFGS: 191 09:57:57 -818.060563 50.183689 BFGS: 192 09:57:57 -820.028273 49.994586 BFGS: 193 09:57:57 -822.075755 49.693717 BFGS: 194 09:57:57 -824.088352 49.514907 BFGS: 195 09:57:57 -826.210531 49.166225 BFGS: 196 09:57:58 -828.308106 48.931878 BFGS: 197 09:57:58 -830.469203 48.610020 BFGS: 198 09:57:58 -832.599090 48.335863 BFGS: 199 09:57:58 -834.713046 48.033639 BFGS: 200 09:57:58 -836.808692 47.752606 BFGS: 201 09:57:58 -838.886055 47.458736 BFGS: 202 09:57:58 -840.948413 47.166126 BFGS: 203 09:57:58 -842.995100 46.873648 BFGS: 204 09:57:58 -845.030271 46.580181 BFGS: 205 09:57:58 -847.050560 46.273641 BFGS: 206 09:57:58 -849.059678 45.962694 BFGS: 207 09:57:58 -851.056351 45.633873 BFGS: 208 09:57:58 -853.043619 45.292119 BFGS: 209 09:57:58 -855.019955 44.925250 BFGS: 210 09:57:58 -856.987439 44.536723 BFGS: 211 09:57:59 -858.946166 44.119851 BFGS: 212 09:57:59 -860.897500 43.683361 BFGS: 213 09:57:59 -862.841585 43.200337 BFGS: 214 09:57:59 -864.781161 42.699097 BFGS: 215 09:57:59 -866.714145 42.136391 BFGS: 216 09:57:59 -868.646716 41.560677 BFGS: 217 09:57:59 -870.572580 40.902913 BFGS: 218 09:57:59 -872.499924 40.256762 BFGS: 219 09:57:59 -874.421811 39.470874 BFGS: 220 09:57:59 -876.350473 38.762188 BFGS: 221 09:57:59 -878.268119 37.814856 BFGS: 222 09:57:59 -880.204686 37.061730 BFGS: 223 09:57:59 -882.121189 35.916149 BFGS: 224 09:57:59 -884.065309 35.090083 BFGS: 225 09:57:59 -885.988809 33.820725 BFGS: 226 09:57:59 -887.941980 32.798609 BFGS: 227 09:58:00 -889.888098 31.454732 BFGS: 228 09:58:00 -891.859960 30.215633 BFGS: 229 09:58:00 -893.838810 28.753670 BFGS: 230 09:58:00 -895.844380 27.309291 BFGS: 231 09:58:00 -897.863372 25.680389 BFGS: 232 09:58:00 -899.912778 24.027752 BFGS: 233 09:58:00 -901.984683 22.174028 BFGS: 234 09:58:00 -904.094529 20.258240 BFGS: 235 09:58:00 -906.236835 18.085300 BFGS: 236 09:58:00 -908.448337 16.591679 BFGS: 237 09:58:00 -910.750917 16.428437 BFGS: 238 09:58:00 -913.260971 15.569644 BFGS: 239 09:58:00 -914.689521 14.549904 BFGS: 240 09:58:00 -916.087781 13.326302 BFGS: 241 09:58:01 -917.296072 12.389378 BFGS: 242 09:58:01 -918.386339 11.439109 BFGS: 243 09:58:01 -919.392237 10.918842 BFGS: 244 09:58:01 -920.306441 11.355138 BFGS: 245 09:58:01 -921.156442 11.739952 BFGS: 246 09:58:01 -921.933322 12.068612 BFGS: 247 09:58:01 -922.656744 12.352330 BFGS: 248 09:58:01 -923.321316 12.574445 BFGS: 249 09:58:01 -923.940203 12.753474 BFGS: 250 09:58:01 -924.510859 12.870184 BFGS: 251 09:58:01 -925.042093 12.939325 BFGS: 252 09:58:01 -925.533294 12.951995 BFGS: 253 09:58:01 -925.990162 12.918112 BFGS: 254 09:58:01 -926.413168 12.831159 BFGS: 255 09:58:01 -926.806306 12.698347 BFGS: 256 09:58:02 -927.170549 12.515752 BFGS: 257 09:58:02 -927.508857 12.289006 BFGS: 258 09:58:02 -927.822751 12.015939 BFGS: 259 09:58:02 -928.114387 11.700372 BFGS: 260 09:58:02 -928.385485 11.341936 BFGS: 261 09:58:02 -928.638622 10.944302 BFGS: 262 09:58:02 -928.875568 10.509584 BFGS: 263 09:58:02 -929.098623 10.036086 BFGS: 264 09:58:02 -929.309729 9.526779 BFGS: 265 09:58:02 -929.511093 8.985869 BFGS: 266 09:58:02 -929.704271 8.415444 BFGS: 267 09:58:02 -929.890965 7.820542 BFGS: 268 09:58:02 -930.072091 7.205620 BFGS: 269 09:58:02 -930.248593 6.576939 BFGS: 270 09:58:03 -930.420250 5.943902 BFGS: 271 09:58:03 -930.587418 5.310611 BFGS: 272 09:58:03 -930.749581 4.689613 BFGS: 273 09:58:03 -930.906294 4.087122 BFGS: 274 09:58:03 -931.056834 3.840012 BFGS: 275 09:58:03 -931.201265 3.809463 BFGS: 276 09:58:03 -931.338959 3.761529 BFGS: 277 09:58:03 -931.470395 3.699299 BFGS: 278 09:58:03 -931.595539 3.626441 BFGS: 279 09:58:03 -931.715065 3.549288 BFGS: 280 09:58:03 -931.829141 3.463992 BFGS: 281 09:58:03 -931.938649 3.376779 BFGS: 282 09:58:03 -932.044024 3.288500 BFGS: 283 09:58:03 -932.145630 3.199127 BFGS: 284 09:58:03 -932.244146 3.116741 BFGS: 285 09:58:04 -932.340412 3.051023 BFGS: 286 09:58:04 -932.434248 3.118450 BFGS: 287 09:58:04 -932.526319 3.179827 BFGS: 288 09:58:04 -932.616978 3.430901 BFGS: 289 09:58:04 -932.706382 3.693083 BFGS: 290 09:58:04 -932.794877 3.942982 BFGS: 291 09:58:04 -932.882828 4.194706 BFGS: 292 09:58:04 -932.971616 4.445995 BFGS: 293 09:58:04 -933.061025 4.698968 BFGS: 294 09:58:04 -933.150407 4.951311 BFGS: 295 09:58:04 -933.240083 5.202601 BFGS: 296 09:58:04 -933.329940 5.457648 BFGS: 297 09:58:04 -933.419993 5.713930 BFGS: 298 09:58:04 -933.510037 5.971859 BFGS: 299 09:58:05 -933.600229 6.226329 BFGS: 300 09:58:05 -933.690590 6.485656 BFGS: 301 09:58:05 -933.781565 6.738832 BFGS: 302 09:58:05 -933.873527 7.003617 BFGS: 303 09:58:05 -933.965919 7.265040 BFGS: 304 09:58:05 -934.059273 7.528720 BFGS: 305 09:58:05 -934.153703 7.793054 BFGS: 306 09:58:05 -934.248637 8.062331 BFGS: 307 09:58:05 -934.344263 8.324990 BFGS: 308 09:58:05 -934.440471 8.599110 BFGS: 309 09:58:05 -934.537765 8.864035 BFGS: 310 09:58:05 -934.636076 9.146651 BFGS: 311 09:58:05 -934.735609 9.404789 BFGS: 312 09:58:05 -934.835471 9.711686 BFGS: 313 09:58:06 -934.929056 10.185294 BFGS: 314 09:58:06 -935.035688 10.419821 BFGS: 315 09:58:06 -935.140882 10.696258 BFGS: 316 09:58:06 -935.249219 10.957545 BFGS: 317 09:58:06 -935.357908 11.229423 BFGS: 318 09:58:06 -935.468337 11.496398 BFGS: 319 09:58:06 -935.581019 11.763308 BFGS: 320 09:58:06 -935.696112 12.035320 BFGS: 321 09:58:06 -935.812801 12.307256 BFGS: 322 09:58:06 -935.931678 12.576338 BFGS: 323 09:58:06 -936.053280 12.851126 BFGS: 324 09:58:06 -936.176732 13.126549 BFGS: 325 09:58:06 -936.302790 13.400442 BFGS: 326 09:58:07 -936.431472 13.674916 BFGS: 327 09:58:07 -936.562853 13.946866 BFGS: 328 09:58:07 -936.697476 14.222285 BFGS: 329 09:58:07 -936.835260 14.497779 BFGS: 330 09:58:07 -936.976529 14.772931 BFGS: 331 09:58:07 -937.121505 15.044219 BFGS: 332 09:58:07 -937.271301 15.319437 BFGS: 333 09:58:07 -937.424829 15.597940 BFGS: 334 09:58:07 -937.582880 15.872842 BFGS: 335 09:58:07 -937.745419 16.147570 BFGS: 336 09:58:07 -937.912994 16.420898 BFGS: 337 09:58:07 -938.086055 16.691087 BFGS: 338 09:58:07 -938.265384 16.962535 BFGS: 339 09:58:07 -938.450609 17.233853 BFGS: 340 09:58:08 -938.642490 17.503218 BFGS: 341 09:58:08 -938.841266 17.771616 BFGS: 342 09:58:08 -939.048125 18.038172 BFGS: 343 09:58:08 -939.262929 18.303284 BFGS: 344 09:58:08 -939.486482 18.566197 BFGS: 345 09:58:08 -939.718963 18.827809 BFGS: 346 09:58:08 -939.961298 19.086658 BFGS: 347 09:58:08 -940.214052 19.343389 BFGS: 348 09:58:08 -940.478369 19.596107 BFGS: 349 09:58:08 -940.754672 19.847434 BFGS: 350 09:58:08 -941.043745 20.095240 BFGS: 351 09:58:08 -941.345971 20.339584 BFGS: 352 09:58:08 -941.662420 20.579683 BFGS: 353 09:58:09 -941.993784 20.815636 BFGS: 354 09:58:09 -942.341276 21.046765 BFGS: 355 09:58:09 -942.705663 21.273459 BFGS: 356 09:58:09 -943.088059 21.490977 BFGS: 357 09:58:09 -943.488891 21.706173 BFGS: 358 09:58:09 -943.910118 21.911698 BFGS: 359 09:58:09 -944.352317 22.111781 BFGS: 360 09:58:09 -944.817171 22.305884 BFGS: 361 09:58:09 -945.305095 22.493284 BFGS: 362 09:58:09 -945.818794 22.672047 BFGS: 363 09:58:09 -946.358355 22.842269 BFGS: 364 09:58:09 -946.925283 23.002611 BFGS: 365 09:58:09 -947.520661 23.152927 BFGS: 366 09:58:09 -948.146525 23.291883 BFGS: 367 09:58:10 -948.803390 23.419844 BFGS: 368 09:58:10 -949.493793 23.536048 BFGS: 369 09:58:10 -950.217641 23.638614 BFGS: 370 09:58:10 -950.979012 23.727772 BFGS: 371 09:58:10 -951.776007 23.802871 BFGS: 372 09:58:10 -952.613982 23.862964 BFGS: 373 09:58:10 -953.489142 23.906706 BFGS: 374 09:58:10 -954.409712 23.933947 BFGS: 375 09:58:10 -955.368283 23.942379 BFGS: 376 09:58:10 -956.377647 23.933063 BFGS: 377 09:58:10 -957.423037 23.902661 BFGS: 378 09:58:10 -958.526271 23.855463 BFGS: 379 09:58:10 -959.655844 23.779453 BFGS: 380 09:58:10 -960.863876 23.695605 BFGS: 381 09:58:11 -962.025878 23.557436 BFGS: 382 09:58:11 -963.189759 23.399763 BFGS: 383 09:58:11 -964.353384 23.223608 BFGS: 384 09:58:11 -965.514662 23.032734 BFGS: 385 09:58:11 -966.672889 22.826451 BFGS: 386 09:58:11 -967.825509 22.604805 BFGS: 387 09:58:11 -968.970252 22.368972 BFGS: 388 09:58:11 -970.104979 22.119621 BFGS: 389 09:58:11 -971.226270 21.857543 BFGS: 390 09:58:11 -972.334634 21.584784 BFGS: 391 09:58:11 -973.424037 21.303276 BFGS: 392 09:58:11 -974.491847 21.014077 BFGS: 393 09:58:11 -975.537077 20.719773 BFGS: 394 09:58:11 -976.556625 20.419898 BFGS: 395 09:58:12 -977.549331 20.119075 BFGS: 396 09:58:12 -978.512583 20.674860 BFGS: 397 09:58:12 -979.446028 21.496534 BFGS: 398 09:58:12 -980.349538 22.287678 BFGS: 399 09:58:12 -981.223357 23.048426 BFGS: 400 09:58:12 -982.068327 23.784428 BFGS: 401 09:58:12 -982.884667 24.490047 BFGS: 402 09:58:12 -983.674629 25.170026 BFGS: 403 09:58:12 -984.440291 25.826073 BFGS: 404 09:58:12 -985.182467 26.459026 BFGS: 405 09:58:12 -985.903389 27.074166 BFGS: 406 09:58:12 -986.604561 27.669884 BFGS: 407 09:58:12 -987.288082 28.248945 BFGS: 408 09:58:12 -987.955800 28.812626 BFGS: 409 09:58:13 -988.609157 29.363960 BFGS: 410 09:58:13 -989.249489 29.898930 BFGS: 411 09:58:13 -989.878847 30.422614 BFGS: 412 09:58:13 -990.498302 30.934969 BFGS: 413 09:58:13 -991.109160 31.437634 BFGS: 414 09:58:13 -991.712479 31.930687 BFGS: 415 09:58:13 -992.309298 32.413443 BFGS: 416 09:58:13 -992.901009 32.891790 BFGS: 417 09:58:13 -993.487552 33.360882 BFGS: 418 09:58:13 -994.069813 33.824402 BFGS: 419 09:58:13 -994.648201 34.280533 BFGS: 420 09:58:13 -995.223249 34.730519 BFGS: 421 09:58:13 -995.795666 35.175623 BFGS: 422 09:58:14 -996.364991 35.613908 BFGS: 423 09:58:14 -996.932276 36.048399 BFGS: 424 09:58:14 -997.497172 36.476633 BFGS: 425 09:58:14 -998.060783 36.897913 BFGS: 426 09:58:14 -998.622935 37.317365 BFGS: 427 09:58:14 -999.183568 37.733685 BFGS: 428 09:58:14 -999.743163 38.143585 BFGS: 429 09:58:14 -1000.302032 38.548972 BFGS: 430 09:58:14 -1000.859391 38.953993 BFGS: 431 09:58:14 -1001.414509 39.352880 BFGS: 432 09:58:14 -1001.968232 39.746794 BFGS: 433 09:58:14 -1002.520436 40.136253 BFGS: 434 09:58:14 -1003.070868 40.521414 BFGS: 435 09:58:14 -1003.619955 40.900663 BFGS: 436 09:58:15 -1004.167619 41.274440 BFGS: 437 09:58:15 -1004.713131 41.644836 BFGS: 438 09:58:15 -1005.256767 42.005547 BFGS: 439 09:58:15 -1005.797991 42.364945 BFGS: 440 09:58:15 -1006.337356 42.715262 BFGS: 441 09:58:15 -1006.874605 43.063146 BFGS: 442 09:58:15 -1007.409557 43.403574 BFGS: 443 09:58:15 -1007.942198 43.738188 BFGS: 444 09:58:15 -1008.472326 44.066855 BFGS: 445 09:58:15 -1009.000074 44.388238 BFGS: 446 09:58:15 -1009.525116 44.703638 BFGS: 447 09:58:15 -1010.047309 45.010084 BFGS: 448 09:58:15 -1010.566590 45.310109 BFGS: 449 09:58:16 -1011.082902 45.601738 BFGS: 450 09:58:16 -1011.596268 45.885782 BFGS: 451 09:58:16 -1012.106789 46.162193 BFGS: 452 09:58:16 -1012.614201 46.429275 BFGS: 453 09:58:16 -1013.118489 46.689299 BFGS: 454 09:58:16 -1013.619686 46.940350 BFGS: 455 09:58:16 -1014.117455 47.181226 BFGS: 456 09:58:16 -1014.612161 47.413248 BFGS: 457 09:58:16 -1015.103691 47.636146 BFGS: 458 09:58:16 -1015.591761 47.849311 BFGS: 459 09:58:16 -1016.076537 48.052508 BFGS: 460 09:58:16 -1016.558003 48.245431 BFGS: 461 09:58:16 -1017.035967 48.428165 BFGS: 462 09:58:17 -1017.510461 48.600031 BFGS: 463 09:58:17 -1017.981515 48.760590 BFGS: 464 09:58:17 -1018.449208 48.910985 BFGS: 465 09:58:17 -1018.913500 49.050091 BFGS: 466 09:58:17 -1019.374418 49.176294 BFGS: 467 09:58:17 -1019.831838 49.291936 BFGS: 468 09:58:17 -1020.286085 49.395978 BFGS: 469 09:58:17 -1020.737230 49.486267 BFGS: 470 09:58:17 -1021.184917 49.566350 BFGS: 471 09:58:17 -1021.629195 49.631702 BFGS: 472 09:58:17 -1022.070108 49.685013 BFGS: 473 09:58:17 -1022.507853 49.724169 BFGS: 474 09:58:17 -1022.942345 49.748690 BFGS: 475 09:58:18 -1023.373642 49.762210 BFGS: 476 09:58:18 -1023.801822 49.760476 BFGS: 477 09:58:18 -1024.226724 49.745760 BFGS: 478 09:58:18 -1024.648526 49.716230 BFGS: 479 09:58:18 -1025.067124 49.670123 BFGS: 480 09:58:18 -1025.482722 49.610248 BFGS: 481 09:58:18 -1025.895216 49.533247 BFGS: 482 09:58:18 -1026.304684 49.442506 BFGS: 483 09:58:18 -1026.711239 49.333898 BFGS: 484 09:58:18 -1027.114922 49.209319 BFGS: 485 09:58:18 -1027.515823 49.067146 BFGS: 486 09:58:18 -1027.914012 48.907735 BFGS: 487 09:58:18 -1028.309583 48.730290 BFGS: 488 09:58:19 -1028.702627 48.534637 BFGS: 489 09:58:19 -1029.093247 48.320219 BFGS: 490 09:58:19 -1029.481553 48.086656 BFGS: 491 09:58:19 -1029.867665 47.833427 BFGS: 492 09:58:19 -1030.251852 47.557608 BFGS: 493 09:58:19 -1030.633823 47.265411 BFGS: 494 09:58:19 -1031.014112 46.946931 BFGS: 495 09:58:19 -1031.392613 46.613025 BFGS: 496 09:58:19 -1031.769788 46.252687 BFGS: 497 09:58:19 -1032.145736 45.870955 BFGS: 498 09:58:19 -1032.520699 45.464013 BFGS: 499 09:58:19 -1032.894891 45.032697 BFGS: 500 09:58:19 -1033.268593 44.575211 BFGS: 501 09:58:19 -1033.642029 44.090708 BFGS: 502 09:58:20 -1034.015548 43.578633 BFGS: 503 09:58:20 -1034.389584 43.039958 BFGS: 504 09:58:20 -1034.764279 42.466373 BFGS: 505 09:58:20 -1035.140229 41.862706 BFGS: 506 09:58:20 -1035.517829 41.225126 BFGS: 507 09:58:20 -1035.897761 40.554458 BFGS: 508 09:58:20 -1036.280189 39.842288 BFGS: 509 09:58:20 -1036.666027 39.091348 BFGS: 510 09:58:20 -1037.056075 38.296093 BFGS: 511 09:58:20 -1037.451174 37.454198 BFGS: 512 09:58:20 -1037.852306 36.560996 BFGS: 513 09:58:20 -1038.260591 35.611922 BFGS: 514 09:58:20 -1038.677343 34.601011 BFGS: 515 09:58:21 -1039.104108 33.521185 BFGS: 516 09:58:21 -1039.542738 32.363526 BFGS: 517 09:58:21 -1039.995485 31.116741 BFGS: 518 09:58:21 -1040.465159 29.766083 BFGS: 519 09:58:21 -1040.955135 28.293257 BFGS: 520 09:58:21 -1041.470299 26.667296 BFGS: 521 09:58:21 -1042.017057 24.852198 BFGS: 522 09:58:21 -1042.604543 22.778297 BFGS: 523 09:58:21 -1043.247211 20.337292 BFGS: 524 09:58:21 -1043.971656 17.295780 BFGS: 525 09:58:21 -1044.836490 13.003990 BFGS: 526 09:58:21 -1045.851293 11.719958 BFGS: 527 09:58:21 -1046.244888 11.680579 BFGS: 528 09:58:22 -1046.520919 11.616161 BFGS: 529 09:58:22 -1046.770930 11.541410 BFGS: 530 09:58:22 -1047.006787 11.462053 BFGS: 531 09:58:22 -1047.231720 11.380877 BFGS: 532 09:58:22 -1047.446989 11.299650 BFGS: 533 09:58:22 -1047.653228 11.219585 BFGS: 534 09:58:22 -1047.850652 11.141186 BFGS: 535 09:58:22 -1048.039534 11.064928 BFGS: 536 09:58:22 -1048.220022 10.990908 BFGS: 537 09:58:22 -1048.392208 10.919256 BFGS: 538 09:58:22 -1048.556138 10.849998 BFGS: 539 09:58:22 -1048.711818 10.783134 BFGS: 540 09:58:23 -1048.859225 10.718630 BFGS: 541 09:58:23 -1048.998308 10.656437 BFGS: 542 09:58:23 -1049.129051 10.596561 BFGS: 543 09:58:23 -1049.251307 10.539650 BFGS: 544 09:58:23 -1049.365017 10.484545 BFGS: 545 09:58:23 -1049.470043 10.431186 BFGS: 546 09:58:23 -1049.566307 10.379672 BFGS: 547 09:58:23 -1049.653713 10.329846 BFGS: 548 09:58:23 -1049.732192 10.282088 BFGS: 549 09:58:23 -1049.801710 10.235835 BFGS: 550 09:58:23 -1049.862616 10.191379 BFGS: 551 09:58:23 -1049.914874 10.148838 BFGS: 552 09:58:23 -1049.959871 10.108270 BFGS: 553 09:58:23 -1050.000558 10.077960 BFGS: 554 09:58:24 -1050.036137 10.064264 BFGS: 555 09:58:24 -1050.092317 10.093456 BFGS: 556 09:58:24 -1050.164455 10.177099 BFGS: 557 09:58:24 -1050.205560 10.244832 BFGS: 558 09:58:24 -1050.239445 10.302128 BFGS: 559 09:58:24 -1050.270292 10.350862 BFGS: 560 09:58:24 -1050.302108 10.385844 BFGS: 561 09:58:24 -1050.341727 10.400573 BFGS: 562 09:58:24 -1050.397770 10.381919 BFGS: 563 09:58:24 -1050.482944 10.311700 BFGS: 564 09:58:24 -1050.617118 10.151180 BFGS: 565 09:58:24 -1050.847608 9.783765 BFGS: 566 09:58:25 -1051.152468 9.021304 BFGS: 567 09:58:25 -1051.256219 8.732781 BFGS: 568 09:58:25 -1051.322080 8.572246 BFGS: 569 09:58:25 -1051.371310 8.448171 BFGS: 570 09:58:25 -1051.406930 8.337263 BFGS: 571 09:58:25 -1051.429719 8.229194 BFGS: 572 09:58:25 -1051.440686 8.116302 BFGS: 573 09:58:25 -1051.443525 8.082409 BFGS: 574 09:58:25 -1051.450357 7.981943 BFGS: 575 09:58:25 -1051.453905 7.932682 BFGS: 576 09:58:25 -1051.456323 7.906600 BFGS: 577 09:58:25 -1051.456721 7.912764 BFGS: 578 09:58:25 -1051.456829 7.918586 BFGS: 579 09:58:26 -1051.456890 7.920492 BFGS: 580 09:58:26 -1051.456944 7.919675 BFGS: 581 09:58:26 -1051.457002 7.917314 BFGS: 582 09:58:26 -1051.457114 7.913508 BFGS: 583 09:58:26 -1051.457360 7.907941 BFGS: 584 09:58:26 -1051.457948 7.900069 BFGS: 585 09:58:26 -1051.459374 7.889002 BFGS: 586 09:58:26 -1051.462910 7.873489 BFGS: 587 09:58:26 -1051.471784 7.851365 BFGS: 588 09:58:26 -1051.493963 7.813393 BFGS: 589 09:58:26 -1051.549310 7.749113 BFGS: 590 09:58:26 -1051.694555 7.603258 BFGS: 591 09:58:26 -1052.040340 7.263092 BFGS: 592 09:58:27 -1052.792565 6.388798 BFGS: 593 09:58:27 -1053.390117 5.597623 BFGS: 594 09:58:27 -1053.860520 4.927180 BFGS: 595 09:58:27 -1054.276937 4.285099 BFGS: 596 09:58:27 -1054.641687 3.659963 BFGS: 597 09:58:27 -1054.961567 3.025195 BFGS: 598 09:58:27 -1055.229224 2.382045 BFGS: 599 09:58:27 -1055.439075 1.731680 BFGS: 600 09:58:27 -1055.586230 1.074713 BFGS: 601 09:58:27 -1055.665962 0.408610 BFGS: 602 09:58:27 -1055.678870 0.034088 BFGS: 603 09:58:27 -1055.678945 0.013340 BFGS: 604 09:58:28 -1055.678967 0.003485 BFGS: 605 09:58:28 -1055.678968 0.001420 BFGS: 606 09:58:28 -1055.678969 0.000584 BFGS: 607 09:58:28 -1055.678969 0.000219 BFGS: 608 09:58:28 -1055.678969 0.000090 BFGS: 609 09:58:28 -1055.678969 0.000027 BFGS: 610 09:58:28 -1055.678969 0.000009 BFGS: 611 09:58:28 -1055.678969 0.000002 BFGS: 612 09:58:28 -1055.678969 0.000000 BFGS: 613 09:58:28 -1055.678969 0.000000 BFGS: 614 09:58:28 -1055.678969 0.000000 BFGS: 615 09:58:28 -1055.678969 0.000000 BFGS: 616 09:58:28 -1055.678969 0.000000 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.