element(s): ['B'] AFLOW prototype label: A_tP50_134_a2m2n Parameter names: ['a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.8519', '0.55774466', '0.12129004', '0.14232422', '0.0042195408', '0.3254531', '0.079671614', '0.33606782', '0.6547272', '0.97830738', '0.33279554', '0.3386069'] Parameter values for parameter set 1: ['8.6218', '0.58752233', '0.62050686', '0.13377229', '0.50415651', '0.3341878', '0.57867604', '0.83218603', '0.65377966', '0.47734083', '0.83146523', '0.34300915'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.37129004 0.37129004 0.39232422] [0.25421954 0.25421954 0.5754531 ] [0.82967161 0.58606782 0.4047272 ] [0.72830738 0.58279554 0.0886069 ]] spacegroup = 134 cell = [[8.8519, 0, 0], [0, 8.8519, 0], [0, 0, 4.9371]] ========================================= Step Time Energy fmax BFGS: 0 18:00:21 -516.656254 10.555319 BFGS: 1 18:00:22 -530.691462 9.511679 BFGS: 2 18:00:22 -534.921025 8.921875 BFGS: 3 18:00:22 -537.278313 8.267424 BFGS: 4 18:00:23 -539.059298 7.943296 BFGS: 5 18:00:23 -540.517266 7.617463 BFGS: 6 18:00:23 -541.806324 7.394249 BFGS: 7 18:00:24 -542.994309 7.217293 BFGS: 8 18:00:24 -544.116313 7.053402 BFGS: 9 18:00:24 -545.200810 6.935585 BFGS: 10 18:00:24 -546.254400 6.814126 BFGS: 11 18:00:24 -547.287464 6.713461 BFGS: 12 18:00:25 -548.306836 6.623433 BFGS: 13 18:00:25 -549.316088 6.538336 BFGS: 14 18:00:25 -550.319062 6.468077 BFGS: 15 18:00:26 -551.316404 6.397119 BFGS: 16 18:00:26 -552.310628 6.335001 BFGS: 17 18:00:26 -553.301137 6.269575 BFGS: 18 18:00:26 -554.289700 6.211077 BFGS: 19 18:00:27 -555.276155 6.155872 BFGS: 20 18:00:27 -556.261138 6.101208 BFGS: 21 18:00:28 -557.244155 6.044771 BFGS: 22 18:00:28 -558.226227 5.995429 BFGS: 23 18:00:28 -559.206632 5.941377 BFGS: 24 18:00:28 -560.186323 5.891580 BFGS: 25 18:00:28 -561.165143 5.838680 BFGS: 26 18:00:28 -562.143223 5.791846 BFGS: 27 18:00:29 -563.120473 5.738424 BFGS: 28 18:00:29 -564.097153 5.689799 BFGS: 29 18:00:29 -565.072856 5.638854 BFGS: 30 18:00:30 -566.048502 5.588526 BFGS: 31 18:00:30 -567.023763 5.534400 BFGS: 32 18:00:31 -567.999984 5.484926 BFGS: 33 18:00:31 -568.977107 5.430120 BFGS: 34 18:00:31 -569.956014 5.380421 BFGS: 35 18:00:31 -570.936321 5.325521 BFGS: 36 18:00:32 -571.919525 5.275647 BFGS: 37 18:00:32 -572.905158 5.221826 BFGS: 38 18:00:33 -573.893988 5.172786 BFGS: 39 18:00:33 -574.883505 5.120657 BFGS: 40 18:00:33 -575.873855 5.071488 BFGS: 41 18:00:34 -576.864161 5.020656 BFGS: 42 18:00:34 -577.853896 4.972816 BFGS: 43 18:00:35 -578.842344 4.922848 BFGS: 44 18:00:35 -579.829731 4.874431 BFGS: 45 18:00:36 -580.815492 4.825293 BFGS: 46 18:00:36 -581.799766 4.779259 BFGS: 47 18:00:36 -582.782523 4.730471 BFGS: 48 18:00:37 -583.763765 4.681909 BFGS: 49 18:00:37 -584.743646 4.633527 BFGS: 50 18:00:38 -585.722449 4.588290 BFGS: 51 18:00:38 -586.700330 4.540348 BFGS: 52 18:00:39 -587.677716 4.493016 BFGS: 53 18:00:39 -588.655846 4.454107 BFGS: 54 18:00:40 -589.633693 4.427785 BFGS: 55 18:00:40 -590.612781 4.412503 BFGS: 56 18:00:40 -591.592477 4.394498 BFGS: 57 18:00:41 -592.573094 4.381957 BFGS: 58 18:00:41 -593.557699 4.367513 BFGS: 59 18:00:42 -594.544069 4.343387 BFGS: 60 18:00:42 -595.533030 4.357665 BFGS: 61 18:00:43 -596.523144 4.359409 BFGS: 62 18:00:43 -597.520374 4.342842 BFGS: 63 18:00:43 -598.521902 4.327796 BFGS: 64 18:00:44 -599.529222 4.322263 BFGS: 65 18:00:44 -600.543348 4.441341 BFGS: 66 18:00:45 -601.564740 4.723415 BFGS: 67 18:00:45 -602.593950 5.015679 BFGS: 68 18:00:45 -603.632152 5.280072 BFGS: 69 18:00:46 -604.680134 5.601967 BFGS: 70 18:00:46 -605.630098 6.285339 BFGS: 71 18:00:46 -606.723226 6.542502 BFGS: 72 18:00:47 -607.808869 6.809989 BFGS: 73 18:00:47 -608.916227 7.086201 BFGS: 74 18:00:48 -610.037085 7.344135 BFGS: 75 18:00:48 -611.176985 7.617928 BFGS: 76 18:00:48 -612.333365 7.866585 BFGS: 77 18:00:49 -613.510578 8.143630 BFGS: 78 18:00:49 -614.707241 8.376654 BFGS: 79 18:00:49 -615.927837 8.670177 BFGS: 80 18:00:50 -617.169829 8.859067 BFGS: 81 18:00:50 -618.440648 9.249369 BFGS: 82 18:00:51 -619.675098 10.233273 BFGS: 83 18:00:51 -621.002847 10.441404 BFGS: 84 18:00:51 -622.353629 10.660853 BFGS: 85 18:00:52 -623.739682 10.869087 BFGS: 86 18:00:52 -625.156844 11.078879 BFGS: 87 18:00:52 -626.609580 11.280928 BFGS: 88 18:00:53 -628.097903 11.482203 BFGS: 89 18:00:53 -629.624878 11.676319 BFGS: 90 18:00:54 -631.191351 11.866176 BFGS: 91 18:00:54 -632.800415 12.042829 BFGS: 92 18:00:54 -634.454552 12.219405 BFGS: 93 18:00:55 -636.155418 12.382105 BFGS: 94 18:00:55 -637.906486 12.535326 BFGS: 95 18:00:55 -639.709365 12.678083 BFGS: 96 18:00:56 -641.567543 12.807326 BFGS: 97 18:00:56 -643.484134 12.921748 BFGS: 98 18:00:56 -645.462672 13.018081 BFGS: 99 18:00:57 -647.507385 13.100667 BFGS: 100 18:00:57 -649.622728 13.156101 BFGS: 101 18:00:58 -651.813051 13.199762 BFGS: 102 18:00:58 -654.085160 13.202188 BFGS: 103 18:00:58 -656.443112 13.200241 BFGS: 104 18:00:59 -658.894498 13.139005 BFGS: 105 18:00:59 -661.445001 13.075258 BFGS: 106 18:01:00 -664.104253 12.945235 BFGS: 107 18:01:00 -666.880673 12.807636 BFGS: 108 18:01:00 -669.782299 12.597824 BFGS: 109 18:01:01 -672.817000 12.390077 BFGS: 110 18:01:01 -675.995436 12.086503 BFGS: 111 18:01:01 -679.323936 11.814107 BFGS: 112 18:01:01 -682.814452 11.403653 BFGS: 113 18:01:02 -686.462349 11.069248 BFGS: 114 18:01:02 -690.272811 10.554654 BFGS: 115 18:01:02 -694.232950 10.189361 BFGS: 116 18:01:03 -698.343056 9.690239 BFGS: 117 18:01:03 -702.562208 9.921511 BFGS: 118 18:01:04 -706.875027 10.375494 BFGS: 119 18:01:04 -711.206416 10.853206 BFGS: 120 18:01:04 -715.541073 11.228382 BFGS: 121 18:01:05 -719.845201 11.662138 BFGS: 122 18:01:05 -724.056121 12.082470 BFGS: 123 18:01:05 -728.132416 12.479620 BFGS: 124 18:01:06 -732.054098 12.862492 BFGS: 125 18:01:06 -735.812464 13.222050 BFGS: 126 18:01:06 -739.410777 13.560656 BFGS: 127 18:01:07 -742.862013 13.883093 BFGS: 128 18:01:07 -746.184317 14.192280 BFGS: 129 18:01:07 -749.399091 14.483583 BFGS: 130 18:01:08 -752.528058 14.763091 BFGS: 131 18:01:08 -755.587785 15.023125 BFGS: 132 18:01:08 -758.598429 15.275593 BFGS: 133 18:01:09 -761.573929 15.516597 BFGS: 134 18:01:09 -764.526773 15.750984 BFGS: 135 18:01:09 -767.467966 15.971783 BFGS: 136 18:01:09 -770.408044 16.187542 BFGS: 137 18:01:09 -773.353270 16.389671 BFGS: 138 18:01:09 -776.345583 16.593798 BFGS: 139 18:01:09 -779.395628 16.798712 BFGS: 140 18:01:10 -782.521198 16.999491 BFGS: 141 18:01:10 -785.728854 17.188430 BFGS: 142 18:01:10 -789.038758 17.383316 BFGS: 143 18:01:11 -792.463554 17.564728 BFGS: 144 18:01:11 -796.025353 17.736257 BFGS: 145 18:01:11 -799.744309 17.898296 BFGS: 146 18:01:12 -803.646210 18.048311 BFGS: 147 18:01:12 -807.764347 18.186975 BFGS: 148 18:01:12 -812.136208 18.316450 BFGS: 149 18:01:13 -816.803135 18.428387 BFGS: 150 18:01:13 -821.820705 18.527630 BFGS: 151 18:01:14 -827.234856 18.600517 BFGS: 152 18:01:14 -833.120800 18.648728 BFGS: 153 18:01:14 -839.512796 18.655107 BFGS: 154 18:01:15 -846.358248 18.592810 BFGS: 155 18:01:15 -850.363967 18.521705 BFGS: 156 18:01:15 -855.041102 18.417945 BFGS: 157 18:01:16 -859.026267 18.280323 BFGS: 158 18:01:16 -862.813991 18.113498 BFGS: 159 18:01:17 -866.570524 17.881182 BFGS: 160 18:01:17 -870.259887 17.579950 BFGS: 161 18:01:17 -873.591870 17.213992 BFGS: 162 18:01:18 -876.449135 16.839394 BFGS: 163 18:01:18 -878.837138 16.472611 BFGS: 164 18:01:18 -880.839071 16.145506 BFGS: 165 18:01:18 -882.503120 15.848414 BFGS: 166 18:01:19 -884.014927 15.593313 BFGS: 167 18:01:19 -885.325478 15.358432 BFGS: 168 18:01:20 -886.522230 15.142380 BFGS: 169 18:01:20 -887.622530 14.949473 BFGS: 170 18:01:20 -888.655405 14.768954 BFGS: 171 18:01:21 -889.639556 14.602437 BFGS: 172 18:01:21 -890.589299 14.447146 BFGS: 173 18:01:21 -891.516474 14.299608 BFGS: 174 18:01:21 -892.433356 14.159790 BFGS: 175 18:01:22 -893.351934 14.024689 BFGS: 176 18:01:22 -894.287645 13.890559 BFGS: 177 18:01:22 -895.264539 13.759340 BFGS: 178 18:01:23 -896.318598 13.630224 BFGS: 179 18:01:23 -897.518406 13.488035 BFGS: 180 18:01:24 -899.020276 13.319917 BFGS: 181 18:01:24 -900.675236 13.119250 BFGS: 182 18:01:24 -902.268010 12.898221 BFGS: 183 18:01:24 -903.812863 12.662686 BFGS: 184 18:01:25 -905.330061 12.407710 BFGS: 185 18:01:25 -906.834930 12.133937 BFGS: 186 18:01:25 -908.332960 11.843006 BFGS: 187 18:01:26 -909.824811 11.530243 BFGS: 188 18:01:26 -911.312440 11.192104 BFGS: 189 18:01:26 -912.745337 10.850364 BFGS: 190 18:01:27 -914.082682 10.506663 BFGS: 191 18:01:27 -915.336008 10.157415 BFGS: 192 18:01:27 -916.518409 9.811480 BFGS: 193 18:01:28 -917.639405 9.460078 BFGS: 194 18:01:28 -918.704952 9.099079 BFGS: 195 18:01:28 -919.717036 8.732043 BFGS: 196 18:01:29 -920.676607 8.358724 BFGS: 197 18:01:29 -921.583501 7.983738 BFGS: 198 18:01:29 -922.436495 7.740690 BFGS: 199 18:01:30 -923.235014 7.531235 BFGS: 200 18:01:30 -923.976641 7.317804 BFGS: 201 18:01:30 -924.660650 7.097757 BFGS: 202 18:01:31 -925.287311 6.879691 BFGS: 203 18:01:31 -925.858059 6.652776 BFGS: 204 18:01:31 -926.373917 6.419039 BFGS: 205 18:01:32 -926.836414 6.185135 BFGS: 206 18:01:32 -927.248959 5.944793 BFGS: 207 18:01:32 -927.614879 5.706792 BFGS: 208 18:01:33 -927.937506 5.463085 BFGS: 209 18:01:33 -928.220524 5.216311 BFGS: 210 18:01:33 -928.468325 4.973686 BFGS: 211 18:01:34 -928.685626 4.792805 BFGS: 212 18:01:34 -928.876646 4.933238 BFGS: 213 18:01:34 -929.045550 5.039558 BFGS: 214 18:01:35 -929.196081 5.146835 BFGS: 215 18:01:35 -929.331814 5.197664 BFGS: 216 18:01:36 -929.455284 5.270282 BFGS: 217 18:01:36 -929.569403 5.273422 BFGS: 218 18:01:36 -929.676007 5.301822 BFGS: 219 18:01:37 -929.777258 5.274495 BFGS: 220 18:01:37 -929.874276 5.247547 BFGS: 221 18:01:37 -929.968576 5.187770 BFGS: 222 18:01:38 -930.060814 5.115266 BFGS: 223 18:01:38 -930.151939 5.019522 BFGS: 224 18:01:39 -930.243012 4.906506 BFGS: 225 18:01:39 -930.334870 4.771589 BFGS: 226 18:01:39 -930.430225 4.621550 BFGS: 227 18:01:40 -930.529132 4.444140 BFGS: 228 18:01:40 -930.640775 4.262901 BFGS: 229 18:01:40 -930.756719 3.993516 BFGS: 230 18:01:41 -930.956367 4.164885 BFGS: 231 18:01:41 -931.120689 4.051499 BFGS: 232 18:01:41 -931.280150 3.896754 BFGS: 233 18:01:42 -931.435826 3.732132 BFGS: 234 18:01:42 -931.585839 3.555880 BFGS: 235 18:01:42 -931.730621 3.378529 BFGS: 236 18:01:43 -931.869783 3.193054 BFGS: 237 18:01:43 -932.003524 3.007769 BFGS: 238 18:01:43 -932.131669 2.816625 BFGS: 239 18:01:44 -932.254652 2.627767 BFGS: 240 18:01:44 -932.372310 2.433092 BFGS: 241 18:01:44 -932.485211 2.238919 BFGS: 242 18:01:45 -932.593241 2.043478 BFGS: 243 18:01:45 -932.696556 1.848995 BFGS: 244 18:01:45 -932.795701 1.655507 BFGS: 245 18:01:46 -932.890775 1.460678 BFGS: 246 18:01:46 -932.982090 1.279757 BFGS: 247 18:01:46 -933.069898 1.298165 BFGS: 248 18:01:46 -933.154345 1.319568 BFGS: 249 18:01:47 -933.236447 1.341625 BFGS: 250 18:01:47 -933.315438 1.368688 BFGS: 251 18:01:47 -933.392531 1.395377 BFGS: 252 18:01:48 -933.467551 1.428718 BFGS: 253 18:01:48 -933.540680 1.463159 BFGS: 254 18:01:48 -933.612666 1.495320 BFGS: 255 18:01:49 -933.682721 1.530624 BFGS: 256 18:01:49 -933.751717 1.566588 BFGS: 257 18:01:49 -933.819545 1.604584 BFGS: 258 18:01:49 -933.886510 1.643390 BFGS: 259 18:01:50 -933.952637 1.683818 BFGS: 260 18:01:50 -934.018148 1.724825 BFGS: 261 18:01:50 -934.083034 1.767080 BFGS: 262 18:01:51 -934.147468 1.894110 BFGS: 263 18:01:51 -934.211393 2.095104 BFGS: 264 18:01:51 -934.274938 2.296437 BFGS: 265 18:01:51 -934.337992 2.500812 BFGS: 266 18:01:52 -934.400654 2.705488 BFGS: 267 18:01:52 -934.462749 2.913602 BFGS: 268 18:01:52 -934.524364 3.121794 BFGS: 269 18:01:52 -934.585255 3.333985 BFGS: 270 18:01:52 -934.645525 3.545719 BFGS: 271 18:01:53 -934.704848 3.762315 BFGS: 272 18:01:53 -934.763646 3.974381 BFGS: 273 18:01:53 -934.820940 4.199576 BFGS: 274 18:01:54 -934.878262 4.411418 BFGS: 275 18:01:54 -934.933308 4.646714 BFGS: 276 18:01:54 -934.988295 4.856815 BFGS: 277 18:01:54 -935.040852 5.100112 BFGS: 278 18:01:55 -935.093599 5.308811 BFGS: 279 18:01:55 -935.143776 5.558339 BFGS: 280 18:01:55 -935.194936 5.768274 BFGS: 281 18:01:56 -935.244331 6.021462 BFGS: 282 18:01:56 -935.295569 6.237481 BFGS: 283 18:01:56 -935.347376 6.484872 BFGS: 284 18:01:57 -935.402086 6.708418 BFGS: 285 18:01:57 -935.458933 6.954598 BFGS: 286 18:01:57 -935.522499 7.172464 BFGS: 287 18:01:57 -935.590645 7.414009 BFGS: 288 18:01:58 -935.667512 7.631003 BFGS: 289 18:01:58 -935.751211 7.865082 BFGS: 290 18:01:58 -935.845803 8.079990 BFGS: 291 18:01:59 -935.949055 8.306194 BFGS: 292 18:01:59 -936.062996 8.522535 BFGS: 293 18:01:59 -936.187257 8.736983 BFGS: 294 18:01:59 -936.322358 8.944987 BFGS: 295 18:02:00 -936.467227 9.155546 BFGS: 296 18:02:00 -936.621900 9.357009 BFGS: 297 18:02:00 -936.785171 9.558302 BFGS: 298 18:02:00 -936.955020 9.760112 BFGS: 299 18:02:01 -937.133019 9.954207 BFGS: 300 18:02:01 -937.316010 10.151960 BFGS: 301 18:02:01 -937.507700 10.337773 BFGS: 302 18:02:01 -937.702029 10.530269 BFGS: 303 18:02:01 -937.902357 10.717390 BFGS: 304 18:02:02 -938.107637 10.906940 BFGS: 305 18:02:02 -938.316703 11.090312 BFGS: 306 18:02:02 -938.530375 11.271730 BFGS: 307 18:02:02 -938.746635 11.456192 BFGS: 308 18:02:03 -938.968582 11.632664 BFGS: 309 18:02:03 -939.191314 11.815774 BFGS: 310 18:02:03 -939.417647 11.990283 BFGS: 311 18:02:04 -939.645719 12.166153 BFGS: 312 18:02:04 -939.878013 12.336010 BFGS: 313 18:02:04 -940.110985 12.510915 BFGS: 314 18:02:04 -940.348835 12.676124 BFGS: 315 18:02:05 -940.586931 12.847237 BFGS: 316 18:02:05 -940.829118 13.010095 BFGS: 317 18:02:05 -941.072371 13.175605 BFGS: 318 18:02:05 -941.318820 13.335005 BFGS: 319 18:02:06 -941.566977 13.495052 BFGS: 320 18:02:06 -941.818124 13.649795 BFGS: 321 18:02:06 -942.071159 13.805077 BFGS: 322 18:02:06 -942.327641 13.949857 BFGS: 323 18:02:07 -942.583752 14.103009 BFGS: 324 18:02:07 -942.845291 14.242070 BFGS: 325 18:02:07 -943.106410 14.387573 BFGS: 326 18:02:07 -943.373038 14.518836 BFGS: 327 18:02:08 -943.639312 14.655810 BFGS: 328 18:02:08 -943.911445 14.777859 BFGS: 329 18:02:08 -944.182322 14.907060 BFGS: 330 18:02:08 -944.460122 15.017163 BFGS: 331 18:02:08 -944.736789 15.134423 BFGS: 332 18:02:08 -945.020278 15.232515 BFGS: 333 18:02:09 -945.303056 15.336028 BFGS: 334 18:02:09 -945.592604 15.419926 BFGS: 335 18:02:09 -945.881914 15.505656 BFGS: 336 18:02:10 -946.177432 15.572988 BFGS: 337 18:02:10 -946.472364 15.645159 BFGS: 338 18:02:10 -946.775313 15.689351 BFGS: 339 18:02:11 -947.075493 15.741732 BFGS: 340 18:02:11 -947.386115 15.760998 BFGS: 341 18:02:11 -947.694654 15.786348 BFGS: 342 18:02:12 -948.013870 15.775817 BFGS: 343 18:02:12 -948.331727 15.767059 BFGS: 344 18:02:13 -948.659812 15.721823 BFGS: 345 18:02:13 -948.986778 15.675125 BFGS: 346 18:02:13 -949.325593 15.584020 BFGS: 347 18:02:14 -949.662827 15.489460 BFGS: 348 18:02:14 -950.013775 15.341685 BFGS: 349 18:02:14 -950.363694 15.181711 BFGS: 350 18:02:15 -950.719670 14.964279 BFGS: 351 18:02:15 -951.069938 14.740492 BFGS: 352 18:02:15 -951.416278 14.451762 BFGS: 353 18:02:16 -951.760689 14.144883 BFGS: 354 18:02:16 -952.105802 13.758912 BFGS: 355 18:02:16 -952.453181 13.353710 BFGS: 356 18:02:16 -952.806401 12.848396 BFGS: 357 18:02:17 -953.170832 12.312135 BFGS: 358 18:02:17 -953.560048 11.625861 BFGS: 359 18:02:17 -953.989002 10.878915 BFGS: 360 18:02:17 -954.499414 9.835388 BFGS: 361 18:02:18 -955.174372 8.544049 BFGS: 362 18:02:18 -955.951643 8.971146 BFGS: 363 18:02:18 -956.790546 9.189139 BFGS: 364 18:02:18 -957.494416 9.196835 BFGS: 365 18:02:19 -958.310301 9.114633 BFGS: 366 18:02:19 -959.082324 8.978767 BFGS: 367 18:02:19 -959.851191 8.817775 BFGS: 368 18:02:20 -960.628739 8.738025 BFGS: 369 18:02:20 -961.417754 8.700419 BFGS: 370 18:02:20 -962.222772 8.617167 BFGS: 371 18:02:20 -963.041484 8.503321 BFGS: 372 18:02:21 -963.873145 8.360179 BFGS: 373 18:02:21 -964.715001 8.189285 BFGS: 374 18:02:21 -965.566208 7.996661 BFGS: 375 18:02:21 -966.423110 7.782274 BFGS: 376 18:02:22 -967.285190 7.540164 BFGS: 377 18:02:22 -968.146696 7.281210 BFGS: 378 18:02:22 -969.006932 7.001396 BFGS: 379 18:02:23 -969.861379 6.692073 BFGS: 380 18:02:23 -970.703738 6.357457 BFGS: 381 18:02:23 -971.529044 5.998881 BFGS: 382 18:02:23 -972.332483 5.615827 BFGS: 383 18:02:24 -973.108565 5.208657 BFGS: 384 18:02:24 -973.850829 4.774537 BFGS: 385 18:02:24 -974.553455 4.327213 BFGS: 386 18:02:24 -975.213155 3.828775 BFGS: 387 18:02:25 -975.816736 3.315433 BFGS: 388 18:02:25 -976.359859 2.758829 BFGS: 389 18:02:25 -976.831735 2.186884 BFGS: 390 18:02:26 -977.226994 1.574118 BFGS: 391 18:02:26 -977.535469 1.175076 BFGS: 392 18:02:26 -977.749471 0.824759 BFGS: 393 18:02:27 -977.861129 0.541829 BFGS: 394 18:02:27 -977.884412 0.526105 BFGS: 395 18:02:27 -977.912885 0.499312 BFGS: 396 18:02:28 -977.929359 0.258036 BFGS: 397 18:02:28 -977.933154 0.257489 BFGS: 398 18:02:28 -977.933963 0.062192 BFGS: 399 18:02:29 -977.934118 0.027921 BFGS: 400 18:02:29 -977.934221 0.026974 BFGS: 401 18:02:29 -977.934266 0.019345 BFGS: 402 18:02:29 -977.934276 0.009453 BFGS: 403 18:02:30 -977.934278 0.005859 BFGS: 404 18:02:30 -977.934279 0.003929 BFGS: 405 18:02:30 -977.934280 0.002744 BFGS: 406 18:02:31 -977.934280 0.000617 BFGS: 407 18:02:31 -977.934280 0.000292 BFGS: 408 18:02:32 -977.934280 0.000170 BFGS: 409 18:02:32 -977.934280 0.000063 BFGS: 410 18:02:32 -977.934280 0.000022 BFGS: 411 18:02:33 -977.934280 0.000008 BFGS: 412 18:02:33 -977.934280 0.000004 BFGS: 413 18:02:33 -977.934280 0.000002 BFGS: 414 18:02:34 -977.934280 0.000001 BFGS: 415 18:02:34 -977.934280 0.000001 BFGS: 416 18:02:34 -977.934280 0.000001 BFGS: 417 18:02:35 -977.934280 0.000000 BFGS: 418 18:02:35 -977.934280 0.000000 BFGS: 419 18:02:35 -977.934280 0.000000 BFGS: 420 18:02:36 -977.934280 0.000000 BFGS: 421 18:02:36 -977.934280 0.000000 BFGS: 422 18:02:37 -977.934280 0.000000 BFGS: 423 18:02:37 -977.934280 0.000000 BFGS: 424 18:02:37 -977.934280 0.000000 BFGS: 425 18:02:38 -977.934280 0.000000 Minimization converged after 425 steps. Maximum force component: 6.231287130743486e-09 eV/Angstrom Maximum stress component: 6.540003199431871e-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', 'B', 'B'] basis = [[4.64795824e-33 1.44947782e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.67394587e-01 3.67394587e-01 2.48125851e-01] [6.32605413e-01 6.32605413e-01 2.48125851e-01] [1.32605413e-01 8.67394587e-01 7.48125851e-01] [8.67394587e-01 1.32605413e-01 7.48125851e-01] [6.32605413e-01 3.67394587e-01 7.51874149e-01] [3.67394587e-01 6.32605413e-01 7.51874149e-01] [8.67394587e-01 8.67394587e-01 2.51874149e-01] [1.32605413e-01 1.32605413e-01 2.51874149e-01] [3.67394587e-01 3.67394587e-01 7.51874149e-01] [6.32605413e-01 6.32605413e-01 7.51874149e-01] [1.32605413e-01 8.67394587e-01 2.51874149e-01] [8.67394587e-01 1.32605413e-01 2.51874149e-01] [6.32605413e-01 3.67394587e-01 2.48125851e-01] [3.67394587e-01 6.32605413e-01 2.48125851e-01] [8.67394587e-01 8.67394587e-01 7.48125851e-01] [1.32605413e-01 1.32605413e-01 7.48125851e-01] [8.41265066e-01 5.00000000e-01 2.49633744e-01] [1.58734934e-01 5.00000000e-01 2.49633744e-01] [1.00000000e+00 3.41265066e-01 7.49633744e-01] [3.40760817e-13 6.58734934e-01 7.49633744e-01] [1.58734934e-01 5.00000000e-01 7.50366256e-01] [8.41265066e-01 5.00000000e-01 7.50366256e-01] [3.40760408e-13 3.41265066e-01 2.50366256e-01] [1.00000000e+00 6.58734934e-01 2.50366256e-01] [6.58734934e-01 1.00000000e+00 2.50366256e-01] [3.41265066e-01 3.40766205e-13 2.50366256e-01] [5.00000000e-01 1.58734934e-01 7.50366256e-01] [5.00000000e-01 8.41265066e-01 7.50366256e-01] [3.41265066e-01 1.00000000e+00 7.49633744e-01] [6.58734934e-01 3.40766584e-13 7.49633744e-01] [5.00000000e-01 1.58734934e-01 2.49633744e-01] [5.00000000e-01 8.41265066e-01 2.49633744e-01] [8.21584381e-01 6.79032135e-01 2.85603979e-12] [1.78415619e-01 3.20967865e-01 2.85601011e-12] [8.20967865e-01 3.21584381e-01 5.00000000e-01] [1.79032135e-01 6.78415619e-01 5.00000000e-01] [1.78415619e-01 6.79032135e-01 1.00000000e+00] [8.21584381e-01 3.20967865e-01 1.00000000e+00] [1.79032135e-01 3.21584381e-01 5.00000000e-01] [8.20967865e-01 6.78415619e-01 5.00000000e-01] [6.78415619e-01 8.20967865e-01 5.00000000e-01] [3.21584381e-01 1.79032135e-01 5.00000000e-01] [6.79032135e-01 1.78415619e-01 1.00000000e+00] [3.20967865e-01 8.21584381e-01 1.00000000e+00] [3.21584381e-01 8.20967865e-01 5.00000000e-01] [6.78415619e-01 1.79032135e-01 5.00000000e-01] [3.20967865e-01 1.78415619e-01 2.85603411e-12] [6.79032135e-01 8.21584381e-01 2.85602867e-12]] cellpar = Cell([[7.59920746053125, -8.857559726971006e-36, -7.748229714590848e-37], [-3.716219040766305e-36, 7.599207460531248, -4.7894534098431966e-18], [5.735240500842912e-36, -5.548032794433529e-18, 3.342552725000111]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.00251582e-67 2.99735884e-30 3.29601146e-31] [-4.75939522e-09 -4.75939522e-09 -1.46763054e-09] [ 4.75939522e-09 4.75939522e-09 -1.46763054e-09] [ 4.75939522e-09 -4.75939522e-09 -1.46763054e-09] [-4.75939522e-09 4.75939522e-09 -1.46763054e-09] [ 4.75939522e-09 -4.75939522e-09 1.46763054e-09] [-4.75939522e-09 4.75939522e-09 1.46763054e-09] [-4.75939522e-09 -4.75939522e-09 1.46763054e-09] [ 4.75939522e-09 4.75939522e-09 1.46763054e-09] [ 6.23128713e-09 6.23128713e-09 5.83394103e-10] [-6.23128713e-09 -6.23128713e-09 5.83394103e-10] [-6.23128713e-09 6.23128713e-09 5.83394103e-10] [ 6.23128713e-09 -6.23128713e-09 5.83394103e-10] [-6.23128713e-09 6.23128713e-09 -5.83394103e-10] [ 6.23128713e-09 -6.23128713e-09 -5.83394103e-10] [ 6.23128713e-09 6.23128713e-09 -5.83394103e-10] [-6.23128713e-09 -6.23128713e-09 -5.83394103e-10] [-3.31035231e-09 -6.16629780e-09 6.16377559e-09] [ 3.31035231e-09 6.16629780e-09 6.16377559e-09] [ 6.16629780e-09 -3.31035231e-09 6.16377559e-09] [-6.16629780e-09 3.31035231e-09 6.16377559e-09] [ 3.31035231e-09 -6.16629780e-09 -6.16377559e-09] [-3.31035231e-09 6.16629780e-09 -6.16377559e-09] [-6.16629780e-09 -3.31035231e-09 -6.16377559e-09] [ 6.16629780e-09 3.31035231e-09 -6.16377559e-09] [ 3.31035231e-09 6.16629780e-09 -6.16377559e-09] [-3.31035231e-09 -6.16629780e-09 -6.16377559e-09] [-6.16629780e-09 3.31035231e-09 -6.16377559e-09] [ 6.16629780e-09 -3.31035231e-09 -6.16377559e-09] [-3.31035231e-09 6.16629780e-09 6.16377559e-09] [ 3.31035231e-09 -6.16629780e-09 6.16377559e-09] [ 6.16629780e-09 3.31035231e-09 6.16377559e-09] [-6.16629780e-09 -3.31035231e-09 6.16377559e-09] [ 2.56334964e-09 5.64289561e-09 -3.22555704e-09] [-2.56334964e-09 -5.64289561e-09 -3.22555704e-09] [-5.64289561e-09 2.56334964e-09 -3.22555704e-09] [ 5.64289561e-09 -2.56334964e-09 -3.22555704e-09] [-2.56334964e-09 5.64289561e-09 3.22555704e-09] [ 2.56334964e-09 -5.64289561e-09 3.22555704e-09] [ 5.64289561e-09 2.56334964e-09 3.22555704e-09] [-5.64289561e-09 -2.56334964e-09 3.22555704e-09] [-2.56334964e-09 -5.64289561e-09 3.22555704e-09] [ 2.56334964e-09 5.64289561e-09 3.22555704e-09] [ 5.64289561e-09 -2.56334964e-09 3.22555704e-09] [-5.64289561e-09 2.56334964e-09 3.22555704e-09] [ 2.56334964e-09 -5.64289561e-09 -3.22555704e-09] [-2.56334964e-09 5.64289561e-09 -3.22555704e-09] [-5.64289561e-09 -2.56334964e-09 -3.22555704e-09] [ 5.64289561e-09 2.56334964e-09 -3.22555704e-09]] stress = [-6.54000320e-10 -6.54000320e-10 3.27768096e-11 -3.97961577e-26 1.55282985e-32 -4.78390941e-49] energy per atom = -19.558685608121536 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.87050686 0.87050686 0.38377229] [0.75415651 0.75415651 0.5841878 ] [0.32867604 0.08218603 0.40377966] [0.22734083 0.08146523 0.09300915]] spacegroup = 134 cell = [[8.6218, 0, 0], [0, 8.6218, 0], [0, 0, 5.0655]] ========================================= Step Time Energy fmax BFGS: 0 18:02:43 -522.987895 11.103552 BFGS: 1 18:02:44 -536.686559 9.625470 BFGS: 2 18:02:44 -540.145716 9.040873 BFGS: 3 18:02:44 -542.369161 8.625330 BFGS: 4 18:02:44 -544.178142 8.313437 BFGS: 5 18:02:44 -545.750647 8.136055 BFGS: 6 18:02:45 -547.165606 7.939394 BFGS: 7 18:02:45 -548.491949 7.825527 BFGS: 8 18:02:45 -549.754427 7.708523 BFGS: 9 18:02:45 -550.973769 7.612739 BFGS: 10 18:02:45 -552.167991 7.544737 BFGS: 11 18:02:45 -553.340954 7.475813 BFGS: 12 18:02:45 -554.502923 7.430295 BFGS: 13 18:02:45 -555.654148 7.380028 BFGS: 14 18:02:45 -556.799130 7.343149 BFGS: 15 18:02:45 -557.938373 7.305676 BFGS: 16 18:02:45 -559.074267 7.277399 BFGS: 17 18:02:46 -560.206555 7.246932 BFGS: 18 18:02:46 -561.336747 7.220911 BFGS: 19 18:02:46 -562.465366 7.201108 BFGS: 20 18:02:46 -563.592782 7.177163 BFGS: 21 18:02:46 -564.719270 7.154780 BFGS: 22 18:02:46 -565.844687 7.133380 BFGS: 23 18:02:46 -566.969196 7.112645 BFGS: 24 18:02:46 -568.092895 7.093228 BFGS: 25 18:02:46 -569.216392 7.075475 BFGS: 26 18:02:47 -570.339191 7.058087 BFGS: 27 18:02:47 -571.461657 7.038347 BFGS: 28 18:02:47 -572.583806 7.024081 BFGS: 29 18:02:47 -573.707306 7.006156 BFGS: 30 18:02:47 -574.829884 6.987424 BFGS: 31 18:02:47 -575.952287 6.969734 BFGS: 32 18:02:47 -577.074134 6.952595 BFGS: 33 18:02:47 -578.195685 6.937202 BFGS: 34 18:02:47 -579.316810 6.923899 BFGS: 35 18:02:47 -580.437289 6.909210 BFGS: 36 18:02:48 -581.557705 6.893765 BFGS: 37 18:02:48 -582.680053 6.889422 BFGS: 38 18:02:48 -583.802465 6.869821 BFGS: 39 18:02:48 -584.923867 6.834556 BFGS: 40 18:02:48 -586.036016 6.772007 BFGS: 41 18:02:48 -587.198360 6.901687 BFGS: 42 18:02:48 -588.339913 6.936515 BFGS: 43 18:02:48 -589.481297 6.961150 BFGS: 44 18:02:48 -590.622724 6.985642 BFGS: 45 18:02:48 -591.764710 7.013158 BFGS: 46 18:02:49 -592.904139 7.037136 BFGS: 47 18:02:49 -594.031378 7.042992 BFGS: 48 18:02:49 -595.143684 7.024991 BFGS: 49 18:02:49 -596.251981 7.001181 BFGS: 50 18:02:49 -597.357511 6.977166 BFGS: 51 18:02:49 -598.459527 6.947283 BFGS: 52 18:02:49 -599.559122 6.916865 BFGS: 53 18:02:49 -600.655541 6.884258 BFGS: 54 18:02:49 -601.749954 6.849528 BFGS: 55 18:02:50 -602.840407 6.812759 BFGS: 56 18:02:50 -603.927703 6.777335 BFGS: 57 18:02:50 -605.009701 6.737179 BFGS: 58 18:02:50 -606.087845 6.696675 BFGS: 59 18:02:50 -607.161122 6.730552 BFGS: 60 18:02:50 -608.228840 6.797475 BFGS: 61 18:02:50 -609.290902 6.854058 BFGS: 62 18:02:50 -610.346731 6.906427 BFGS: 63 18:02:50 -611.396141 6.947281 BFGS: 64 18:02:51 -612.438549 6.985732 BFGS: 65 18:02:51 -613.473819 7.010367 BFGS: 66 18:02:51 -614.501337 7.036105 BFGS: 67 18:02:51 -615.521073 7.043903 BFGS: 68 18:02:51 -616.532341 7.058742 BFGS: 69 18:02:51 -617.535341 7.049401 BFGS: 70 18:02:51 -618.529285 7.054692 BFGS: 71 18:02:51 -619.513917 7.029310 BFGS: 72 18:02:51 -620.490255 7.022544 BFGS: 73 18:02:52 -621.457962 6.986740 BFGS: 74 18:02:52 -622.418013 6.972093 BFGS: 75 18:02:52 -623.372131 6.935291 BFGS: 76 18:02:52 -624.319275 6.915713 BFGS: 77 18:02:52 -625.266089 6.881684 BFGS: 78 18:02:52 -626.208289 6.859740 BFGS: 79 18:02:52 -627.163377 6.844008 BFGS: 80 18:02:52 -628.168607 6.896686 BFGS: 81 18:02:53 -629.175322 6.918323 BFGS: 82 18:02:53 -630.172855 6.803610 BFGS: 83 18:02:53 -631.191807 6.946803 BFGS: 84 18:02:53 -632.208405 7.070530 BFGS: 85 18:02:53 -633.224006 7.191411 BFGS: 86 18:02:53 -634.238854 7.312058 BFGS: 87 18:02:53 -635.252547 7.435317 BFGS: 88 18:02:53 -636.263902 7.556568 BFGS: 89 18:02:53 -637.272625 7.681565 BFGS: 90 18:02:54 -638.278639 7.809089 BFGS: 91 18:02:54 -639.282084 7.939815 BFGS: 92 18:02:54 -640.283459 8.078819 BFGS: 93 18:02:54 -641.283318 8.228774 BFGS: 94 18:02:54 -642.281565 8.387527 BFGS: 95 18:02:54 -643.279597 8.561352 BFGS: 96 18:02:54 -644.277340 8.747906 BFGS: 97 18:02:54 -645.275650 8.947812 BFGS: 98 18:02:55 -646.274813 9.162331 BFGS: 99 18:02:55 -647.270423 9.376820 BFGS: 100 18:02:55 -648.180608 9.121297 BFGS: 101 18:02:55 -649.337402 9.848553 BFGS: 102 18:02:55 -650.507202 10.322414 BFGS: 103 18:02:55 -651.807635 10.997708 BFGS: 104 18:02:55 -653.129621 11.558942 BFGS: 105 18:02:55 -654.494084 12.091860 BFGS: 106 18:02:56 -655.935124 12.613298 BFGS: 107 18:02:56 -657.491170 13.007519 BFGS: 108 18:02:56 -659.177794 13.530085 BFGS: 109 18:02:56 -660.294468 13.546358 BFGS: 110 18:02:56 -662.215514 13.811040 BFGS: 111 18:02:56 -663.669165 13.518545 BFGS: 112 18:02:56 -664.871117 13.314404 BFGS: 113 18:02:56 -665.963668 13.158613 BFGS: 114 18:02:57 -667.123837 13.102145 BFGS: 115 18:02:57 -668.189889 13.075081 BFGS: 116 18:02:57 -669.163667 13.087391 BFGS: 117 18:02:57 -670.108067 13.105373 BFGS: 118 18:02:57 -671.019868 13.142136 BFGS: 119 18:02:57 -671.898072 13.184023 BFGS: 120 18:02:57 -672.779080 13.233327 BFGS: 121 18:02:57 -673.646819 13.286307 BFGS: 122 18:02:58 -674.508527 13.346631 BFGS: 123 18:02:58 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18:03:35 -958.040465 5.767368 BFGS: 419 18:03:35 -958.089087 5.912158 BFGS: 420 18:03:35 -958.140029 6.056721 BFGS: 421 18:03:35 -958.193703 6.198520 BFGS: 422 18:03:35 -958.250535 6.339378 BFGS: 423 18:03:35 -958.310410 6.475798 BFGS: 424 18:03:36 -958.374694 6.612399 BFGS: 425 18:03:36 -958.442393 6.745129 BFGS: 426 18:03:36 -958.514249 6.874667 BFGS: 427 18:03:36 -958.589723 6.999945 BFGS: 428 18:03:36 -958.669191 7.120831 BFGS: 429 18:03:36 -958.752979 7.240647 BFGS: 430 18:03:36 -958.840753 7.358499 BFGS: 431 18:03:36 -958.932439 7.471471 BFGS: 432 18:03:36 -959.027907 7.582255 BFGS: 433 18:03:36 -959.127181 7.688580 BFGS: 434 18:03:36 -959.230182 7.792443 BFGS: 435 18:03:36 -959.336815 7.894531 BFGS: 436 18:03:36 -959.447055 7.990414 BFGS: 437 18:03:36 -959.562376 8.083406 BFGS: 438 18:03:36 -959.680833 8.171848 BFGS: 439 18:03:36 -959.800191 8.259691 BFGS: 440 18:03:37 -959.921240 8.345384 BFGS: 441 18:03:37 -960.043801 8.427511 BFGS: 442 18:03:37 -960.168397 8.504707 BFGS: 443 18:03:37 -960.294557 8.580412 BFGS: 444 18:03:37 -960.422595 8.649998 BFGS: 445 18:03:37 -960.553003 8.716608 BFGS: 446 18:03:37 -960.686197 8.776207 BFGS: 447 18:03:37 -960.821426 8.834818 BFGS: 448 18:03:37 -960.959617 8.885040 BFGS: 449 18:03:37 -961.099779 8.934415 BFGS: 450 18:03:37 -961.242791 8.976171 BFGS: 451 18:03:37 -961.386989 9.014104 BFGS: 452 18:03:37 -961.534257 9.044104 BFGS: 453 18:03:37 -961.682671 9.076519 BFGS: 454 18:03:37 -961.833684 9.099124 BFGS: 455 18:03:37 -961.984048 9.119495 BFGS: 456 18:03:38 -962.136534 9.125807 BFGS: 457 18:03:38 -962.286507 9.135067 BFGS: 458 18:03:38 -962.438182 9.130626 BFGS: 459 18:03:38 -962.586417 9.131391 BFGS: 460 18:03:38 -962.735838 9.112087 BFGS: 461 18:03:38 -962.879793 9.100572 BFGS: 462 18:03:38 -963.023391 9.069475 BFGS: 463 18:03:38 -963.160972 9.042413 BFGS: 464 18:03:38 -963.296043 9.002379 BFGS: 465 18:03:38 -963.423627 8.959517 BFGS: 466 18:03:38 -963.547634 8.902369 BFGS: 467 18:03:38 -963.663856 8.841000 BFGS: 468 18:03:38 -963.773971 8.770756 BFGS: 469 18:03:38 -963.876787 8.686944 BFGS: 470 18:03:38 -963.974316 8.588125 BFGS: 471 18:03:38 -964.064287 8.478930 BFGS: 472 18:03:39 -964.151655 8.351546 BFGS: 473 18:03:39 -964.237766 8.195384 BFGS: 474 18:03:39 -964.331707 8.029954 BFGS: 475 18:03:39 -964.442923 7.799309 BFGS: 476 18:03:39 -964.592230 7.574036 BFGS: 477 18:03:39 -964.803765 7.255231 BFGS: 478 18:03:39 -965.123301 7.569459 BFGS: 479 18:03:39 -965.673501 8.492798 BFGS: 480 18:03:39 -966.060505 8.645211 BFGS: 481 18:03:39 -966.370933 8.927061 BFGS: 482 18:03:39 -966.623449 8.933648 BFGS: 483 18:03:39 -966.850921 9.017008 BFGS: 484 18:03:39 -967.048545 8.991557 BFGS: 485 18:03:39 -967.225367 9.007398 BFGS: 486 18:03:39 -967.377518 8.961457 BFGS: 487 18:03:39 -967.510007 8.941874 BFGS: 488 18:03:40 -967.623000 8.884461 BFGS: 489 18:03:40 -967.717305 8.844564 BFGS: 490 18:03:40 -967.800252 8.781271 BFGS: 491 18:03:40 -967.877350 8.731250 BFGS: 492 18:03:40 -967.954861 8.664121 BFGS: 493 18:03:40 -968.040351 8.608712 BFGS: 494 18:03:40 -968.141217 8.545403 BFGS: 495 18:03:40 -968.263814 8.489908 BFGS: 496 18:03:40 -968.414655 8.435684 BFGS: 497 18:03:40 -968.595857 8.388020 BFGS: 498 18:03:40 -968.813653 8.343410 BFGS: 499 18:03:40 -969.071919 8.307437 BFGS: 500 18:03:40 -969.370893 8.276632 BFGS: 501 18:03:40 -969.716078 8.284299 BFGS: 502 18:03:41 -970.106609 8.307556 BFGS: 503 18:03:41 -970.548517 8.336727 BFGS: 504 18:03:41 -971.042472 8.369992 BFGS: 505 18:03:41 -971.583823 8.412289 BFGS: 506 18:03:41 -972.183444 8.451551 BFGS: 507 18:03:41 -972.839388 8.489814 BFGS: 508 18:03:41 -973.556950 8.525201 BFGS: 509 18:03:41 -974.338162 8.560557 BFGS: 510 18:03:41 -975.186965 8.587709 BFGS: 511 18:03:41 -976.108601 8.603515 BFGS: 512 18:03:41 -977.105481 8.606725 BFGS: 513 18:03:41 -978.193891 8.592244 BFGS: 514 18:03:41 -979.383686 8.547654 BFGS: 515 18:03:41 -980.684908 8.472580 BFGS: 516 18:03:41 -982.127617 8.356651 BFGS: 517 18:03:42 -983.733994 8.179966 BFGS: 518 18:03:42 -985.579849 7.921774 BFGS: 519 18:03:42 -987.739369 7.543014 BFGS: 520 18:03:42 -990.429142 7.033306 BFGS: 521 18:03:42 -994.017399 7.073175 BFGS: 522 18:03:42 -998.498986 6.832491 BFGS: 523 18:03:42 -1000.723813 6.413202 BFGS: 524 18:03:42 -1002.523606 6.325574 BFGS: 525 18:03:42 -1004.196831 6.874362 BFGS: 526 18:03:42 -1005.502976 7.074734 BFGS: 527 18:03:42 -1006.752586 7.306923 BFGS: 528 18:03:42 -1007.841350 7.343193 BFGS: 529 18:03:42 -1008.912989 7.408194 BFGS: 530 18:03:42 -1009.909661 7.378526 BFGS: 531 18:03:42 -1010.881412 7.340249 BFGS: 532 18:03:43 -1011.812234 7.253598 BFGS: 533 18:03:43 -1012.718629 7.149041 BFGS: 534 18:03:43 -1013.595336 7.019001 BFGS: 535 18:03:43 -1014.445407 6.867528 BFGS: 536 18:03:43 -1015.269152 6.686068 BFGS: 537 18:03:43 -1016.070082 6.486737 BFGS: 538 18:03:43 -1016.844099 6.271864 BFGS: 539 18:03:43 -1017.588232 6.030721 BFGS: 540 18:03:43 -1018.305219 5.784436 BFGS: 541 18:03:43 -1018.987097 5.502108 BFGS: 542 18:03:43 -1019.642183 5.222257 BFGS: 543 18:03:43 -1020.258870 4.908675 BFGS: 544 18:03:43 -1020.841841 4.580157 BFGS: 545 18:03:43 -1021.385582 4.237481 BFGS: 546 18:03:43 -1021.888147 3.867914 BFGS: 547 18:03:44 -1022.349459 3.471610 BFGS: 548 18:03:44 -1022.767539 3.057116 BFGS: 549 18:03:44 -1023.138127 2.624843 BFGS: 550 18:03:44 -1023.457218 2.173179 BFGS: 551 18:03:44 -1023.721727 1.704962 BFGS: 552 18:03:44 -1023.924695 1.214138 BFGS: 553 18:03:44 -1024.064626 0.706366 BFGS: 554 18:03:44 -1024.136831 0.194855 BFGS: 555 18:03:44 -1024.146074 0.173648 BFGS: 556 18:03:44 -1024.146542 0.128641 BFGS: 557 18:03:44 -1024.147052 0.065374 BFGS: 558 18:03:44 -1024.147080 0.061012 BFGS: 559 18:03:44 -1024.147109 0.046837 BFGS: 560 18:03:44 -1024.147115 0.044292 BFGS: 561 18:03:44 -1024.147119 0.042470 BFGS: 562 18:03:44 -1024.147122 0.041492 BFGS: 563 18:03:45 -1024.147125 0.041697 BFGS: 564 18:03:45 -1024.147126 0.042520 BFGS: 565 18:03:45 -1024.147126 0.043927 BFGS: 566 18:03:45 -1024.147127 0.044742 BFGS: 567 18:03:45 -1024.147127 0.045950 BFGS: 568 18:03:45 -1024.147127 0.046114 BFGS: 569 18:03:45 -1024.147127 0.046178 BFGS: 570 18:03:45 -1024.147127 0.045994 BFGS: 571 18:03:45 -1024.147127 0.045749 BFGS: 572 18:03:45 -1024.147127 0.045627 BFGS: 573 18:03:45 -1024.147127 0.045538 BFGS: 574 18:03:45 -1024.147127 0.045521 BFGS: 575 18:03:45 -1024.147127 0.045490 BFGS: 576 18:03:45 -1024.147127 0.045478 BFGS: 577 18:03:45 -1024.147127 0.045442 BFGS: 578 18:03:46 -1024.147127 0.045393 BFGS: 579 18:03:46 -1024.147127 0.045300 BFGS: 580 18:03:46 -1024.147127 0.045138 BFGS: 581 18:03:46 -1024.147128 0.044828 BFGS: 582 18:03:46 -1024.147129 0.044214 BFGS: 583 18:03:46 -1024.147132 0.042935 BFGS: 584 18:03:46 -1024.147138 0.040215 BFGS: 585 18:03:46 -1024.147154 0.034600 BFGS: 586 18:03:46 -1024.147185 0.029684 BFGS: 587 18:03:46 -1024.147225 0.020765 BFGS: 588 18:03:46 -1024.147252 0.008542 BFGS: 589 18:03:46 -1024.147259 0.002596 BFGS: 590 18:03:46 -1024.147259 0.000428 BFGS: 591 18:03:46 -1024.147259 0.000028 BFGS: 592 18:03:46 -1024.147259 0.000001 BFGS: 593 18:03:46 -1024.147259 0.000000 BFGS: 594 18:03:47 -1024.147259 0.000000 Minimization converged after 594 steps. Maximum force component: 2.5400097994679716e-09 eV/Angstrom Maximum stress component: 1.959111950869109e-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', 'B', 'B'] basis = [[2.29325321e-32 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.22912679e-01 8.22912679e-01 5.00000000e-01] [1.77087321e-01 1.77087321e-01 5.00000000e-01] [6.77087321e-01 3.22912679e-01 1.00000000e+00] [3.22912679e-01 6.77087321e-01 1.00000000e+00] [1.77087321e-01 8.22912679e-01 5.00000000e-01] [8.22912679e-01 1.77087321e-01 5.00000000e-01] [3.22912679e-01 3.22912679e-01 2.50996359e-12] [6.77087321e-01 6.77087321e-01 2.50994418e-12] [6.74131300e-01 6.74131300e-01 5.00000000e-01] [3.25868700e-01 3.25868700e-01 5.00000000e-01] [8.25868700e-01 1.74131300e-01 6.76226130e-13] [1.74131300e-01 8.25868700e-01 6.76189650e-13] [3.25868700e-01 6.74131300e-01 5.00000000e-01] [6.74131300e-01 3.25868700e-01 5.00000000e-01] [1.74131300e-01 1.74131300e-01 1.00000000e+00] [8.25868700e-01 8.25868700e-01 1.00000000e+00] [3.89940587e-01 1.10388021e-01 5.00000000e-01] [6.10059413e-01 8.89611979e-01 5.00000000e-01] [3.89611979e-01 8.89940587e-01 1.00000000e+00] [6.10388021e-01 1.10059413e-01 1.00000000e+00] [6.10059413e-01 1.10388021e-01 5.00000000e-01] [3.89940587e-01 8.89611979e-01 5.00000000e-01] [6.10388021e-01 8.89940587e-01 2.16995453e-13] [3.89611979e-01 1.10059413e-01 2.16995818e-13] [1.10059413e-01 3.89611979e-01 2.17001455e-13] [8.89940587e-01 6.10388021e-01 2.16988693e-13] [1.10388021e-01 6.10059413e-01 5.00000000e-01] [8.89611979e-01 3.89940587e-01 5.00000000e-01] [8.89940587e-01 3.89611979e-01 1.00000000e+00] [1.10059413e-01 6.10388021e-01 1.00000000e+00] [8.89611979e-01 6.10059413e-01 5.00000000e-01] [1.10388021e-01 3.89940587e-01 5.00000000e-01] [2.31150559e-01 1.00000000e+00 2.50482897e-01] [7.68849441e-01 4.81836793e-14 2.50482897e-01] [5.00000000e-01 7.31150559e-01 7.50482897e-01] [5.00000000e-01 2.68849441e-01 7.50482897e-01] [7.68849441e-01 1.00000000e+00 7.49517103e-01] [2.31150559e-01 4.81836793e-14 7.49517103e-01] [5.00000000e-01 7.31150559e-01 2.49517103e-01] [5.00000000e-01 2.68849441e-01 2.49517103e-01] [2.68849441e-01 5.00000000e-01 2.49517103e-01] [7.31150559e-01 5.00000000e-01 2.49517103e-01] [1.00000000e+00 7.68849441e-01 7.49517103e-01] [4.72955008e-14 2.31150559e-01 7.49517103e-01] [7.31150559e-01 5.00000000e-01 7.50482897e-01] [2.68849441e-01 5.00000000e-01 7.50482897e-01] [4.72955008e-14 7.68849441e-01 2.50482897e-01] [1.00000000e+00 2.31150559e-01 2.50482897e-01]] cellpar = Cell([[7.519719063412585, -3.395253769695347e-35, -8.826706910773452e-36], [3.4093931686449667e-35, 7.519719063412585, 1.3271658854393962e-18], [-8.782822929955691e-35, -6.372088176713177e-19, 3.3105323863825378]]) forces = [[-5.56126161e-31 2.51098403e-66 6.52785375e-67] [ 3.70750774e-31 3.14168203e-50 -1.63221848e-31] [-2.07768532e-10 -2.07768532e-10 2.54000980e-09] [ 2.07768532e-10 2.07768532e-10 2.54000980e-09] [ 2.07768532e-10 -2.07768532e-10 2.54000980e-09] [-2.07768532e-10 2.07768532e-10 2.54000980e-09] [ 2.07768532e-10 -2.07768532e-10 -2.54000980e-09] [-2.07768532e-10 2.07768532e-10 -2.54000980e-09] [-2.07768532e-10 -2.07768532e-10 -2.54000980e-09] [ 2.07768532e-10 2.07768532e-10 -2.54000980e-09] [-9.66621305e-10 -9.66621305e-10 1.09276692e-09] [ 9.66621305e-10 9.66621305e-10 1.09276692e-09] [ 9.66621305e-10 -9.66621305e-10 1.09276692e-09] [-9.66621305e-10 9.66621305e-10 1.09276692e-09] [ 9.66621305e-10 -9.66621305e-10 -1.09276692e-09] [-9.66621305e-10 9.66621305e-10 -1.09276692e-09] [-9.66621305e-10 -9.66621305e-10 -1.09276692e-09] [ 9.66621305e-10 9.66621305e-10 -1.09276692e-09] [ 7.28854234e-10 1.86088410e-09 3.62970253e-10] [-7.28854234e-10 -1.86088410e-09 3.62970253e-10] [-1.86088410e-09 7.28854234e-10 3.62970253e-10] [ 1.86088410e-09 -7.28854234e-10 3.62970253e-10] [-7.28854234e-10 1.86088410e-09 -3.62970253e-10] [ 7.28854234e-10 -1.86088410e-09 -3.62970253e-10] [ 1.86088410e-09 7.28854234e-10 -3.62970253e-10] [-1.86088410e-09 -7.28854234e-10 -3.62970253e-10] [-7.28854234e-10 -1.86088410e-09 -3.62970253e-10] [ 7.28854234e-10 1.86088410e-09 -3.62970253e-10] [ 1.86088410e-09 -7.28854234e-10 -3.62970253e-10] [-1.86088410e-09 7.28854234e-10 -3.62970253e-10] [ 7.28854234e-10 -1.86088410e-09 3.62970253e-10] [-7.28854234e-10 1.86088410e-09 3.62970253e-10] [-1.86088410e-09 -7.28854234e-10 3.62970253e-10] [ 1.86088410e-09 7.28854234e-10 3.62970253e-10] [-5.05814561e-10 -8.02305553e-10 -1.18983067e-09] [ 5.05814561e-10 8.02305553e-10 -1.18983067e-09] [ 8.02305553e-10 -5.05814561e-10 -1.18983067e-09] [-8.02305553e-10 5.05814561e-10 -1.18983067e-09] [ 5.05814561e-10 -8.02305553e-10 1.18983067e-09] [-5.05814561e-10 8.02305553e-10 1.18983067e-09] [-8.02305553e-10 -5.05814561e-10 1.18983067e-09] [ 8.02305553e-10 5.05814561e-10 1.18983067e-09] [ 5.05814561e-10 8.02305553e-10 1.18983067e-09] [-5.05814561e-10 -8.02305553e-10 1.18983067e-09] [-8.02305553e-10 5.05814561e-10 1.18983067e-09] [ 8.02305553e-10 -5.05814561e-10 1.18983067e-09] [-5.05814561e-10 8.02305553e-10 -1.18983067e-09] [ 5.05814561e-10 -8.02305553e-10 -1.18983067e-09] [ 8.02305553e-10 5.05814561e-10 -1.18983067e-09] [-8.02305553e-10 -5.05814561e-10 -1.18983067e-09]] stress = [1.34260967e-10 1.34260967e-10 1.95911195e-10 3.95864737e-26 2.55456793e-45 3.03725273e-61] energy per atom = -20.482945185694216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP50_134_a2m2n, while relaxed is A_tI50_139_almn. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP50_134_a2m2n, while relaxed is A_tI50_139_a2hln. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.