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 19:18:20 -516.656254 10.555319 BFGS: 1 19:18:21 -530.691462 9.511679 BFGS: 2 19:18:21 -534.921025 8.921875 BFGS: 3 19:18:22 -537.278313 8.267424 BFGS: 4 19:18:23 -539.059298 7.943296 BFGS: 5 19:18:24 -540.517266 7.617463 BFGS: 6 19:18:24 -541.806324 7.394249 BFGS: 7 19:18:25 -542.994309 7.217293 BFGS: 8 19:18:26 -544.116313 7.053402 BFGS: 9 19:18:27 -545.200810 6.935585 BFGS: 10 19:18:27 -546.254400 6.814126 BFGS: 11 19:18:28 -547.287464 6.713461 BFGS: 12 19:18:29 -548.306836 6.623433 BFGS: 13 19:18:30 -549.316088 6.538336 BFGS: 14 19:18:31 -550.319062 6.468077 BFGS: 15 19:18:31 -551.316404 6.397119 BFGS: 16 19:18:32 -552.310628 6.335001 BFGS: 17 19:18:33 -553.301137 6.269575 BFGS: 18 19:18:34 -554.289700 6.211077 BFGS: 19 19:18:35 -555.276155 6.155872 BFGS: 20 19:18:36 -556.261138 6.101208 BFGS: 21 19:18:36 -557.244155 6.044771 BFGS: 22 19:18:37 -558.226227 5.995429 BFGS: 23 19:18:38 -559.206632 5.941377 BFGS: 24 19:18:39 -560.186323 5.891580 BFGS: 25 19:18:40 -561.165143 5.838680 BFGS: 26 19:18:41 -562.143223 5.791846 BFGS: 27 19:18:42 -563.120473 5.738424 BFGS: 28 19:18:43 -564.097153 5.689799 BFGS: 29 19:18:44 -565.072856 5.638854 BFGS: 30 19:18:45 -566.048502 5.588526 BFGS: 31 19:18:47 -567.023763 5.534400 BFGS: 32 19:18:48 -567.999984 5.484926 BFGS: 33 19:18:49 -568.977107 5.430120 BFGS: 34 19:18:50 -569.956014 5.380421 BFGS: 35 19:18:51 -570.936321 5.325521 BFGS: 36 19:18:52 -571.919525 5.275647 BFGS: 37 19:18:53 -572.905158 5.221826 BFGS: 38 19:18:54 -573.893988 5.172786 BFGS: 39 19:18:56 -574.883505 5.120657 BFGS: 40 19:18:57 -575.873855 5.071488 BFGS: 41 19:18:58 -576.864161 5.020656 BFGS: 42 19:18:59 -577.853896 4.972816 BFGS: 43 19:19:00 -578.842344 4.922848 BFGS: 44 19:19:01 -579.829731 4.874431 BFGS: 45 19:19:02 -580.815492 4.825293 BFGS: 46 19:19:03 -581.799766 4.779259 BFGS: 47 19:19:04 -582.782523 4.730471 BFGS: 48 19:19:05 -583.763765 4.681909 BFGS: 49 19:19:06 -584.743646 4.633527 BFGS: 50 19:19:07 -585.722449 4.588290 BFGS: 51 19:19:07 -586.700330 4.540348 BFGS: 52 19:19:08 -587.677716 4.493016 BFGS: 53 19:19:09 -588.655846 4.454107 BFGS: 54 19:19:10 -589.633693 4.427785 BFGS: 55 19:19:11 -590.612781 4.412503 BFGS: 56 19:19:12 -591.592477 4.394498 BFGS: 57 19:19:13 -592.573094 4.381957 BFGS: 58 19:19:14 -593.557699 4.367513 BFGS: 59 19:19:15 -594.544069 4.343387 BFGS: 60 19:19:16 -595.533030 4.357665 BFGS: 61 19:19:17 -596.523144 4.359409 BFGS: 62 19:19:18 -597.520374 4.342842 BFGS: 63 19:19:20 -598.521902 4.327796 BFGS: 64 19:19:20 -599.529222 4.322263 BFGS: 65 19:19:21 -600.543348 4.441341 BFGS: 66 19:19:22 -601.564740 4.723415 BFGS: 67 19:19:23 -602.593950 5.015679 BFGS: 68 19:19:24 -603.632152 5.280072 BFGS: 69 19:19:25 -604.680134 5.601967 BFGS: 70 19:19:26 -605.630098 6.285338 BFGS: 71 19:19:26 -606.723226 6.542502 BFGS: 72 19:19:27 -607.808869 6.809989 BFGS: 73 19:19:28 -608.916227 7.086201 BFGS: 74 19:19:29 -610.037085 7.344135 BFGS: 75 19:19:30 -611.176985 7.617928 BFGS: 76 19:19:31 -612.333365 7.866585 BFGS: 77 19:19:32 -613.510578 8.143630 BFGS: 78 19:19:33 -614.707241 8.376654 BFGS: 79 19:19:34 -615.927837 8.670177 BFGS: 80 19:19:36 -617.169830 8.859067 BFGS: 81 19:19:37 -618.440648 9.249368 BFGS: 82 19:19:38 -619.675121 10.233142 BFGS: 83 19:19:40 -621.002864 10.441295 BFGS: 84 19:19:41 -622.353644 10.660744 BFGS: 85 19:19:42 -623.739695 10.868984 BFGS: 86 19:19:44 -625.156854 11.078779 BFGS: 87 19:19:45 -626.609587 11.280833 BFGS: 88 19:19:46 -628.097907 11.482110 BFGS: 89 19:19:47 -629.624879 11.676231 BFGS: 90 19:19:48 -631.191349 11.866090 BFGS: 91 19:19:50 -632.800410 12.042747 BFGS: 92 19:19:51 -634.454544 12.219325 BFGS: 93 19:19:52 -636.155407 12.382028 BFGS: 94 19:19:54 -637.906472 12.535252 BFGS: 95 19:19:55 -639.709348 12.678012 BFGS: 96 19:19:56 -641.567522 12.807258 BFGS: 97 19:19:58 -643.484110 12.921682 BFGS: 98 19:19:59 -645.462644 13.018018 BFGS: 99 19:20:01 -647.507353 13.100608 BFGS: 100 19:20:02 -649.622693 13.156043 BFGS: 101 19:20:03 -651.813011 13.199707 BFGS: 102 19:20:05 -654.085116 13.202136 BFGS: 103 19:20:06 -656.443063 13.200192 BFGS: 104 19:20:08 -658.894445 13.138958 BFGS: 105 19:20:09 -661.444942 13.075216 BFGS: 106 19:20:11 -664.104189 12.945194 BFGS: 107 19:20:12 -666.880603 12.807600 BFGS: 108 19:20:14 -669.782223 12.597789 BFGS: 109 19:20:15 -672.816917 12.390049 BFGS: 110 19:20:16 -675.995345 12.086474 BFGS: 111 19:20:18 -679.323838 11.814088 BFGS: 112 19:20:19 -682.814346 11.403629 BFGS: 113 19:20:21 -686.462234 11.069241 BFGS: 114 19:20:22 -690.272688 10.554633 BFGS: 115 19:20:24 -694.232818 10.189369 BFGS: 116 19:20:26 -698.342918 9.690245 BFGS: 117 19:20:27 -702.562063 9.921487 BFGS: 118 19:20:28 -706.874882 10.375467 BFGS: 119 19:20:30 -711.206260 10.853188 BFGS: 120 19:20:31 -715.540741 11.228182 BFGS: 121 19:20:33 -719.844820 11.661946 BFGS: 122 19:20:34 -724.055715 12.082277 BFGS: 123 19:20:35 -728.131976 12.479428 BFGS: 124 19:20:37 -732.053623 12.862302 BFGS: 125 19:20:38 -735.811957 13.221864 BFGS: 126 19:20:39 -739.410245 13.560476 BFGS: 127 19:20:41 -742.861465 13.882922 BFGS: 128 19:20:42 -746.183763 14.192119 BFGS: 129 19:20:44 -749.398540 14.483435 BFGS: 130 19:20:45 -752.527516 14.762955 BFGS: 131 19:20:46 -755.587258 15.023003 BFGS: 132 19:20:48 -758.597919 15.275485 BFGS: 133 19:20:49 -761.573439 15.516503 BFGS: 134 19:20:50 -764.526301 15.750904 BFGS: 135 19:20:52 -767.467514 15.971717 BFGS: 136 19:20:53 -770.407611 16.187490 BFGS: 137 19:20:55 -773.352853 16.389631 BFGS: 138 19:20:56 -776.344834 16.593710 BFGS: 139 19:20:58 -779.394367 16.798588 BFGS: 140 19:20:59 -782.519230 16.999330 BFGS: 141 19:21:01 -785.726049 17.188254 BFGS: 142 19:21:02 -789.034960 17.383140 BFGS: 143 19:21:04 -792.458633 17.564574 BFGS: 144 19:21:05 -796.019126 17.736139 BFGS: 145 19:21:06 -799.736582 17.898232 BFGS: 146 19:21:07 -803.636765 18.048316 BFGS: 147 19:21:08 -807.752934 18.187063 BFGS: 148 19:21:09 -812.122594 18.316634 BFGS: 149 19:21:11 -816.787135 18.428685 BFGS: 150 19:21:12 -821.802214 18.528061 BFGS: 151 19:21:13 -827.214066 18.601116 BFGS: 152 19:21:14 -833.098365 18.649544 BFGS: 153 19:21:16 -839.490448 18.656214 BFGS: 154 19:21:17 -846.342213 18.594224 BFGS: 155 19:21:18 -850.315430 18.524178 BFGS: 156 19:21:20 -855.060211 18.418472 BFGS: 157 19:21:21 -859.091981 18.277451 BFGS: 158 19:21:22 -862.897940 18.107294 BFGS: 159 19:21:24 -866.654548 17.872108 BFGS: 160 19:21:25 -870.341341 17.567513 BFGS: 161 19:21:26 -873.685700 17.193315 BFGS: 162 19:21:27 -876.547730 16.810140 BFGS: 163 19:21:27 -878.893445 16.442769 BFGS: 164 19:21:28 -880.846573 16.115664 BFGS: 165 19:21:30 -882.478902 15.821941 BFGS: 166 19:21:32 -883.937295 15.569078 BFGS: 167 19:21:33 -885.213560 15.338769 BFGS: 168 19:21:35 -886.386608 15.128406 BFGS: 169 19:21:36 -887.471153 14.940514 BFGS: 170 19:21:38 -888.492116 14.764593 BFGS: 171 19:21:40 -889.467771 14.602088 BFGS: 172 19:21:41 -890.412244 14.450339 BFGS: 173 19:21:42 -891.337470 14.305856 BFGS: 174 19:21:43 -892.256008 14.168627 BFGS: 175 19:21:45 -893.180687 14.035636 BFGS: 176 19:21:46 -894.128532 13.903087 BFGS: 177 19:21:48 -895.126761 13.772769 BFGS: 178 19:21:49 -896.219285 13.643379 BFGS: 179 19:21:51 -897.494779 13.497976 BFGS: 180 19:21:53 -899.130898 13.318079 BFGS: 181 19:21:55 -900.779864 13.111606 BFGS: 182 19:21:56 -902.353034 12.890222 BFGS: 183 19:21:58 -903.888347 12.653804 BFGS: 184 19:21:59 -905.401861 12.396918 BFGS: 185 19:22:00 -906.906392 12.121231 BFGS: 186 19:22:01 -908.405661 11.828093 BFGS: 187 19:22:03 -909.899090 11.513221 BFGS: 188 19:22:04 -911.387601 11.173067 BFGS: 189 19:22:05 -912.814965 10.831012 BFGS: 190 19:22:06 -914.148589 10.486703 BFGS: 191 19:22:07 -915.399922 10.136469 BFGS: 192 19:22:08 -916.581651 9.789153 BFGS: 193 19:22:10 -917.702714 9.436037 BFGS: 194 19:22:11 -918.768498 9.073066 BFGS: 195 19:22:13 -919.780633 8.703890 BFGS: 196 19:22:14 -920.739749 8.328349 BFGS: 197 19:22:16 -921.645579 7.951134 BFGS: 198 19:22:17 -922.496736 7.732993 BFGS: 199 19:22:18 -923.292734 7.521944 BFGS: 200 19:22:20 -924.031292 7.306866 BFGS: 201 19:22:21 -924.711661 7.085193 BFGS: 202 19:22:23 -925.334310 6.865499 BFGS: 203 19:22:24 -925.900662 6.637017 BFGS: 204 19:22:25 -926.411891 6.401995 BFGS: 205 19:22:27 -926.869423 6.166509 BFGS: 206 19:22:28 -927.277409 5.924868 BFGS: 207 19:22:29 -927.638390 5.685634 BFGS: 208 19:22:31 -927.956311 5.440830 BFGS: 209 19:22:32 -928.234812 5.193319 BFGS: 210 19:22:34 -928.478493 4.949914 BFGS: 211 19:22:35 -928.692038 4.834264 BFGS: 212 19:22:37 -928.879750 4.973191 BFGS: 213 19:22:38 -929.045862 5.078182 BFGS: 214 19:22:40 -929.194052 5.182970 BFGS: 215 19:22:41 -929.327896 5.231635 BFGS: 216 19:22:42 -929.449887 5.301571 BFGS: 217 19:22:43 -929.562871 5.301289 BFGS: 218 19:22:44 -929.668664 5.327313 BFGS: 219 19:22:45 -929.769327 5.296424 BFGS: 220 19:22:46 -929.865964 5.266687 BFGS: 221 19:22:48 -929.960010 5.202932 BFGS: 222 19:22:49 -930.052317 5.128757 BFGS: 223 19:22:51 -930.143683 5.028305 BFGS: 224 19:22:52 -930.235229 4.912534 BFGS: 225 19:22:54 -930.327901 4.772475 BFGS: 226 19:22:55 -930.424532 4.618990 BFGS: 227 19:22:56 -930.525449 4.434777 BFGS: 228 19:22:57 -930.640552 4.248874 BFGS: 229 19:22:58 -930.761499 3.964490 BFGS: 230 19:22:59 -930.973847 4.173508 BFGS: 231 19:23:00 -931.145769 4.057376 BFGS: 232 19:23:01 -931.311951 3.894041 BFGS: 233 19:23:02 -931.473439 3.720265 BFGS: 234 19:23:03 -931.628452 3.534718 BFGS: 235 19:23:04 -931.777609 3.348910 BFGS: 236 19:23:06 -931.920293 3.154980 BFGS: 237 19:23:07 -932.056918 2.962128 BFGS: 238 19:23:08 -932.187270 2.763299 BFGS: 239 19:23:10 -932.311940 2.567547 BFGS: 240 19:23:11 -932.430563 2.365842 BFGS: 241 19:23:12 -932.543953 2.166941 BFGS: 242 19:23:13 -932.651880 1.962582 BFGS: 243 19:23:14 -932.754671 1.764033 BFGS: 244 19:23:15 -932.852657 1.563033 BFGS: 245 19:23:16 -932.946235 1.364117 BFGS: 246 19:23:17 -933.035488 1.162590 BFGS: 247 19:23:18 -933.120953 1.163310 BFGS: 248 19:23:19 -933.202575 1.181986 BFGS: 249 19:23:20 -933.281516 1.200950 BFGS: 250 19:23:21 -933.357051 1.228865 BFGS: 251 19:23:22 -933.430490 1.256178 BFGS: 252 19:23:23 -933.501633 1.283114 BFGS: 253 19:23:24 -933.570291 1.312185 BFGS: 254 19:23:25 -933.637263 1.343341 BFGS: 255 19:23:26 -933.702400 1.376502 BFGS: 256 19:23:28 -933.766089 1.411180 BFGS: 257 19:23:29 -933.828452 1.447356 BFGS: 258 19:23:30 -933.889658 1.484967 BFGS: 259 19:23:31 -933.949872 1.523715 BFGS: 260 19:23:32 -934.009202 1.642256 BFGS: 261 19:23:33 -934.067771 1.842643 BFGS: 262 19:23:35 -934.125633 2.044478 BFGS: 263 19:23:36 -934.182866 2.247219 BFGS: 264 19:23:37 -934.239474 2.451632 BFGS: 265 19:23:38 -934.295491 2.657050 BFGS: 266 19:23:39 -934.350872 2.864357 BFGS: 267 19:23:40 -934.405620 3.072688 BFGS: 268 19:23:42 -934.459649 3.283116 BFGS: 269 19:23:43 -934.512943 3.494449 BFGS: 270 19:23:44 -934.565386 3.708108 BFGS: 271 19:23:46 -934.617156 3.920396 BFGS: 272 19:23:47 -934.667982 4.138346 BFGS: 273 19:23:49 -934.718088 4.354544 BFGS: 274 19:23:50 -934.767176 4.574330 BFGS: 275 19:23:51 -934.815279 4.795600 BFGS: 276 19:23:53 -934.862599 5.015366 BFGS: 277 19:23:54 -934.909138 5.238569 BFGS: 278 19:23:55 -934.955402 5.458286 BFGS: 279 19:23:56 -935.001487 5.684416 BFGS: 280 19:23:58 -935.048510 5.901036 BFGS: 281 19:23:59 -935.096398 6.133306 BFGS: 282 19:24:00 -935.146999 6.343300 BFGS: 283 19:24:02 -935.200058 6.579493 BFGS: 284 19:24:03 -935.258331 6.779423 BFGS: 285 19:24:04 -935.319065 7.023142 BFGS: 286 19:24:06 -935.388508 7.208995 BFGS: 287 19:24:07 -935.461242 7.452644 BFGS: 288 19:24:08 -935.544798 7.634725 BFGS: 289 19:24:10 -935.633343 7.862853 BFGS: 290 19:24:11 -935.732883 8.053614 BFGS: 291 19:24:12 -935.839450 8.264974 BFGS: 292 19:24:14 -935.955852 8.462414 BFGS: 293 19:24:15 -936.080908 8.660264 BFGS: 294 19:24:16 -936.215268 8.851521 BFGS: 295 19:24:17 -936.357837 9.045814 BFGS: 296 19:24:19 -936.508548 9.233090 BFGS: 297 19:24:20 -936.664828 9.423436 BFGS: 298 19:24:21 -936.829599 9.603606 BFGS: 299 19:24:22 -936.998316 9.793257 BFGS: 300 19:24:23 -937.175007 9.971719 BFGS: 301 19:24:24 -937.355182 10.154689 BFGS: 302 19:24:25 -937.541818 10.330568 BFGS: 303 19:24:26 -937.731713 10.510837 BFGS: 304 19:24:27 -937.926378 10.688545 BFGS: 305 19:24:28 -938.125488 10.867024 BFGS: 306 19:24:30 -938.326836 11.044624 BFGS: 307 19:24:31 -938.533522 11.216557 BFGS: 308 19:24:32 -938.741563 11.392677 BFGS: 309 19:24:33 -938.954174 11.563530 BFGS: 310 19:24:34 -939.166816 11.737484 BFGS: 311 19:24:35 -939.384040 11.902923 BFGS: 312 19:24:36 -939.602415 12.072722 BFGS: 313 19:24:38 -939.825053 12.236516 BFGS: 314 19:24:39 -940.048717 12.402304 BFGS: 315 19:24:40 -940.275136 12.565487 BFGS: 316 19:24:41 -940.503302 12.728015 BFGS: 317 19:24:42 -940.734097 12.887533 BFGS: 318 19:24:44 -940.966539 13.046542 BFGS: 319 19:24:45 -941.201605 13.202233 BFGS: 320 19:24:47 -941.438308 13.357406 BFGS: 321 19:24:48 -941.677320 13.509610 BFGS: 322 19:24:49 -941.918568 13.660446 BFGS: 323 19:24:50 -942.162452 13.805354 BFGS: 324 19:24:52 -942.407507 13.951376 BFGS: 325 19:24:53 -942.655456 14.092662 BFGS: 326 19:24:54 -942.904920 14.232706 BFGS: 327 19:24:56 -943.157602 14.366457 BFGS: 328 19:24:57 -943.411502 14.499576 BFGS: 329 19:24:58 -943.669188 14.624389 BFGS: 330 19:25:00 -943.927548 14.749818 BFGS: 331 19:25:01 -944.190728 14.863574 BFGS: 332 19:25:02 -944.452854 14.982663 BFGS: 333 19:25:03 -944.722349 15.081393 BFGS: 334 19:25:04 -944.988788 15.188626 BFGS: 335 19:25:05 -945.263458 15.274388 BFGS: 336 19:25:06 -945.534856 15.370142 BFGS: 337 19:25:07 -945.816068 15.436801 BFGS: 338 19:25:08 -946.090953 15.521667 BFGS: 339 19:25:09 -946.377748 15.568721 BFGS: 340 19:25:10 -946.659854 15.630083 BFGS: 341 19:25:11 -946.952288 15.661018 BFGS: 342 19:25:12 -947.242751 15.695631 BFGS: 343 19:25:13 -947.541746 15.702586 BFGS: 344 19:25:15 -947.840809 15.706112 BFGS: 345 19:25:16 -948.147400 15.683009 BFGS: 346 19:25:18 -948.455574 15.650128 BFGS: 347 19:25:19 -948.770971 15.589308 BFGS: 348 19:25:20 -949.089255 15.514462 BFGS: 349 19:25:22 -949.414803 15.406134 BFGS: 350 19:25:23 -949.742722 15.279516 BFGS: 351 19:25:24 -950.076856 15.114535 BFGS: 352 19:25:25 -950.416488 14.919421 BFGS: 353 19:25:27 -950.756153 14.681270 BFGS: 354 19:25:28 -951.093078 14.410952 BFGS: 355 19:25:29 -951.428097 14.099758 BFGS: 356 19:25:31 -951.764104 13.740824 BFGS: 357 19:25:32 -952.103156 13.334071 BFGS: 358 19:25:33 -952.449748 12.867917 BFGS: 359 19:25:34 -952.809691 12.338502 BFGS: 360 19:25:35 -953.191702 11.732412 BFGS: 361 19:25:36 -953.610066 11.032495 BFGS: 362 19:25:38 -954.089864 10.196448 BFGS: 363 19:25:39 -954.680447 9.158319 BFGS: 364 19:25:40 -955.507406 8.144061 BFGS: 365 19:25:42 -956.543029 8.673661 BFGS: 366 19:25:43 -957.373677 8.850575 BFGS: 367 19:25:44 -958.312384 8.876733 BFGS: 368 19:25:46 -959.253377 8.805697 BFGS: 369 19:25:47 -960.134485 8.684449 BFGS: 370 19:25:48 -960.999551 8.530521 BFGS: 371 19:25:49 -961.860136 8.357890 BFGS: 372 19:25:50 -962.723114 8.165631 BFGS: 373 19:25:52 -963.589991 7.957039 BFGS: 374 19:25:53 -964.460306 7.737483 BFGS: 375 19:25:54 -965.329484 7.505898 BFGS: 376 19:25:55 -966.198989 7.259060 BFGS: 377 19:25:56 -967.066498 7.001881 BFGS: 378 19:25:58 -967.928201 6.732731 BFGS: 379 19:25:58 -968.779210 6.454686 BFGS: 380 19:25:59 -969.617056 6.160479 BFGS: 381 19:26:01 -970.436955 5.854662 BFGS: 382 19:26:02 -971.235352 5.537104 BFGS: 383 19:26:02 -972.009876 5.206963 BFGS: 384 19:26:03 -972.754163 4.867549 BFGS: 385 19:26:04 -973.464001 4.513263 BFGS: 386 19:26:05 -974.137726 4.146371 BFGS: 387 19:26:06 -974.771639 3.765923 BFGS: 388 19:26:07 -975.356541 3.373586 BFGS: 389 19:26:08 -975.889994 2.969144 BFGS: 390 19:26:09 -976.368083 2.552800 BFGS: 391 19:26:10 -976.788081 2.123822 BFGS: 392 19:26:11 -977.145153 1.683012 BFGS: 393 19:26:12 -977.436204 1.294713 BFGS: 394 19:26:14 -977.657764 0.976309 BFGS: 395 19:26:15 -977.806960 0.676408 BFGS: 396 19:26:16 -977.879562 0.531703 BFGS: 397 19:26:18 -977.895166 0.549184 BFGS: 398 19:26:19 -977.924392 0.399841 BFGS: 399 19:26:21 -977.932266 0.173254 BFGS: 400 19:26:22 -977.933704 0.145305 BFGS: 401 19:26:24 -977.933996 0.051605 BFGS: 402 19:26:25 -977.934123 0.030085 BFGS: 403 19:26:27 -977.934262 0.018572 BFGS: 404 19:26:28 -977.934276 0.010509 BFGS: 405 19:26:30 -977.934279 0.004311 BFGS: 406 19:26:31 -977.934280 0.003425 BFGS: 407 19:26:32 -977.934280 0.001827 BFGS: 408 19:26:34 -977.934280 0.001072 BFGS: 409 19:26:35 -977.934280 0.000677 BFGS: 410 19:26:36 -977.934280 0.000312 BFGS: 411 19:26:37 -977.934280 0.000136 BFGS: 412 19:26:38 -977.934280 0.000043 BFGS: 413 19:26:39 -977.934280 0.000013 BFGS: 414 19:26:40 -977.934280 0.000003 BFGS: 415 19:26:40 -977.934280 0.000001 BFGS: 416 19:26:41 -977.934280 0.000001 BFGS: 417 19:26:42 -977.934280 0.000000 BFGS: 418 19:26:43 -977.934280 0.000000 BFGS: 419 19:26:44 -977.934280 0.000000 BFGS: 420 19:26:45 -977.934280 0.000000 BFGS: 421 19:26:46 -977.934280 0.000000 BFGS: 422 19:26:46 -977.934280 0.000000 BFGS: 423 19:26:47 -977.934280 0.000000 BFGS: 424 19:26:48 -977.934280 0.000000 Minimization converged after 424 steps. Maximum force component: 8.868407435354917e-09 eV/Angstrom Maximum stress component: 5.770366997281698e-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 = [[0.00000000e+00 5.43474185e-34 2.87413506e-32] [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] [6.03226901e-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] [6.03228670e-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 6.03170082e-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 6.03173113e-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 2.18517755e-12] [1.78415619e-01 3.20967865e-01 2.18517594e-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 2.18516368e-12] [6.79032135e-01 8.21584381e-01 2.18517847e-12]] cellpar = Cell([[7.599207460525562, 4.535290087481074e-35, -8.265008801446398e-37], [-1.619663154841775e-35, 7.5992074605255615, 4.647978418060333e-18], [-1.2673223414979577e-35, 9.970379444930207e-19, 3.342552725005491]]) forces = [[ 7.91497971e-65 -8.99207651e-30 -1.58208550e-29] [-4.77678262e-65 5.99471768e-30 9.22883209e-30] [-6.55150065e-09 -6.55150065e-09 5.08861366e-10] [ 6.55150065e-09 6.55150065e-09 5.08861366e-10] [ 6.55150065e-09 -6.55150065e-09 5.08861366e-10] [-6.55150065e-09 6.55150065e-09 5.08861366e-10] [ 6.55150065e-09 -6.55150065e-09 -5.08861366e-10] [-6.55150065e-09 6.55150065e-09 -5.08861366e-10] [-6.55150065e-09 -6.55150065e-09 -5.08861366e-10] [ 6.55150065e-09 6.55150065e-09 -5.08861366e-10] [ 6.16918261e-09 6.16918261e-09 9.20981746e-10] [-6.16918261e-09 -6.16918261e-09 9.20981746e-10] [-6.16918261e-09 6.16918261e-09 9.20981746e-10] [ 6.16918261e-09 -6.16918261e-09 9.20981746e-10] [-6.16918261e-09 6.16918261e-09 -9.20981746e-10] [ 6.16918261e-09 -6.16918261e-09 -9.20981746e-10] [ 6.16918261e-09 6.16918261e-09 -9.20981746e-10] [-6.16918261e-09 -6.16918261e-09 -9.20981746e-10] [-2.13608259e-09 -6.80238344e-09 8.86840744e-09] [ 2.13608259e-09 6.80238344e-09 8.86840744e-09] [ 6.80238344e-09 -2.13608259e-09 8.86840744e-09] [-6.80238344e-09 2.13608259e-09 8.86840744e-09] [ 2.13608259e-09 -6.80238344e-09 -8.86840744e-09] [-2.13608259e-09 6.80238344e-09 -8.86840744e-09] [-6.80238344e-09 -2.13608259e-09 -8.86840744e-09] [ 6.80238344e-09 2.13608259e-09 -8.86840744e-09] [ 2.13608259e-09 6.80238344e-09 -8.86840744e-09] [-2.13608259e-09 -6.80238344e-09 -8.86840744e-09] [-6.80238344e-09 2.13608259e-09 -8.86840744e-09] [ 6.80238344e-09 -2.13608259e-09 -8.86840744e-09] [-2.13608259e-09 6.80238344e-09 8.86840744e-09] [ 2.13608259e-09 -6.80238344e-09 8.86840744e-09] [ 6.80238344e-09 2.13608259e-09 8.86840744e-09] [-6.80238344e-09 -2.13608259e-09 8.86840744e-09] [-1.10424460e-10 8.69535442e-09 -1.65059527e-09] [ 1.10424460e-10 -8.69535442e-09 -1.65059527e-09] [-8.69535442e-09 -1.10424460e-10 -1.65059527e-09] [ 8.69535442e-09 1.10424460e-10 -1.65059527e-09] [ 1.10424460e-10 8.69535442e-09 1.65059527e-09] [-1.10424460e-10 -8.69535442e-09 1.65059527e-09] [ 8.69535442e-09 -1.10424460e-10 1.65059527e-09] [-8.69535442e-09 1.10424460e-10 1.65059527e-09] [ 1.10424460e-10 -8.69535442e-09 1.65059527e-09] [-1.10424460e-10 8.69535442e-09 1.65059527e-09] [ 8.69535442e-09 1.10424460e-10 1.65059527e-09] [-8.69535442e-09 -1.10424460e-10 1.65059527e-09] [-1.10424460e-10 -8.69535442e-09 -1.65059527e-09] [ 1.10424460e-10 8.69535442e-09 -1.65059527e-09] [-8.69535442e-09 1.10424460e-10 -1.65059527e-09] [ 8.69535442e-09 -1.10424460e-10 -1.65059527e-09]] stress = [-5.77036700e-10 -5.77036700e-10 4.57673419e-11 8.48428689e-28 -2.22139594e-45 1.30196598e-61] energy per atom = -19.55868560812155 =============================================== ==== 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 19:27:17 -522.987895 11.103552 BFGS: 1 19:27:17 -536.686559 9.625470 BFGS: 2 19:27:18 -540.145716 9.040873 BFGS: 3 19:27:19 -542.369161 8.625330 BFGS: 4 19:27:19 -544.178142 8.313437 BFGS: 5 19:27:20 -545.750647 8.136055 BFGS: 6 19:27:21 -547.165606 7.939394 BFGS: 7 19:27:21 -548.491949 7.825527 BFGS: 8 19:27:22 -549.754427 7.708523 BFGS: 9 19:27:23 -550.973769 7.612739 BFGS: 10 19:27:24 -552.167991 7.544737 BFGS: 11 19:27:24 -553.340954 7.475813 BFGS: 12 19:27:25 -554.502923 7.430295 BFGS: 13 19:27:25 -555.654148 7.380028 BFGS: 14 19:27:26 -556.799130 7.343149 BFGS: 15 19:27:27 -557.938373 7.305676 BFGS: 16 19:27:27 -559.074267 7.277399 BFGS: 17 19:27:28 -560.206555 7.246932 BFGS: 18 19:27:28 -561.336747 7.220911 BFGS: 19 19:27:29 -562.465366 7.201108 BFGS: 20 19:27:30 -563.592782 7.177163 BFGS: 21 19:27:30 -564.719270 7.154780 BFGS: 22 19:27:31 -565.844687 7.133380 BFGS: 23 19:27:31 -566.969196 7.112645 BFGS: 24 19:27:32 -568.092895 7.093228 BFGS: 25 19:27:33 -569.216392 7.075475 BFGS: 26 19:27:33 -570.339191 7.058087 BFGS: 27 19:27:34 -571.461657 7.038347 BFGS: 28 19:27:35 -572.583806 7.024081 BFGS: 29 19:27:35 -573.707306 7.006156 BFGS: 30 19:27:36 -574.829884 6.987424 BFGS: 31 19:27:36 -575.952287 6.969734 BFGS: 32 19:27:37 -577.074134 6.952595 BFGS: 33 19:27:38 -578.195685 6.937202 BFGS: 34 19:27:38 -579.316810 6.923899 BFGS: 35 19:27:39 -580.437289 6.909210 BFGS: 36 19:27:40 -581.557705 6.893765 BFGS: 37 19:27:40 -582.680053 6.889422 BFGS: 38 19:27:41 -583.802465 6.869821 BFGS: 39 19:27:42 -584.923867 6.834556 BFGS: 40 19:27:43 -586.036016 6.772007 BFGS: 41 19:27:43 -587.198360 6.901687 BFGS: 42 19:27:44 -588.339913 6.936515 BFGS: 43 19:27:45 -589.481297 6.961150 BFGS: 44 19:27:46 -590.622724 6.985642 BFGS: 45 19:27:47 -591.764710 7.013158 BFGS: 46 19:27:48 -592.904139 7.037136 BFGS: 47 19:27:49 -594.031378 7.042992 BFGS: 48 19:27:50 -595.143684 7.024991 BFGS: 49 19:27:51 -596.251981 7.001181 BFGS: 50 19:27:51 -597.357511 6.977166 BFGS: 51 19:27:52 -598.459527 6.947283 BFGS: 52 19:27:53 -599.559122 6.916865 BFGS: 53 19:27:54 -600.655541 6.884258 BFGS: 54 19:27:55 -601.749954 6.849528 BFGS: 55 19:27:56 -602.840407 6.812759 BFGS: 56 19:27:57 -603.927703 6.777335 BFGS: 57 19:27:58 -605.009701 6.737179 BFGS: 58 19:27:58 -606.087845 6.696675 BFGS: 59 19:27:59 -607.161122 6.730552 BFGS: 60 19:28:00 -608.228840 6.797475 BFGS: 61 19:28:01 -609.290902 6.854058 BFGS: 62 19:28:02 -610.346731 6.906427 BFGS: 63 19:28:03 -611.396141 6.947281 BFGS: 64 19:28:04 -612.438549 6.985732 BFGS: 65 19:28:05 -613.473819 7.010367 BFGS: 66 19:28:06 -614.501337 7.036105 BFGS: 67 19:28:07 -615.521073 7.043903 BFGS: 68 19:28:08 -616.532341 7.058742 BFGS: 69 19:28:09 -617.535341 7.049401 BFGS: 70 19:28:10 -618.529285 7.054692 BFGS: 71 19:28:11 -619.513917 7.029310 BFGS: 72 19:28:12 -620.490255 7.022544 BFGS: 73 19:28:13 -621.457962 6.986740 BFGS: 74 19:28:14 -622.418013 6.972093 BFGS: 75 19:28:15 -623.372132 6.935291 BFGS: 76 19:28:16 -624.319275 6.915713 BFGS: 77 19:28:17 -625.266089 6.881684 BFGS: 78 19:28:18 -626.208289 6.859740 BFGS: 79 19:28:19 -627.163378 6.844008 BFGS: 80 19:28:20 -628.168609 6.896688 BFGS: 81 19:28:21 -629.175325 6.918331 BFGS: 82 19:28:22 -630.172881 6.803715 BFGS: 83 19:28:23 -631.191820 6.946942 BFGS: 84 19:28:24 -632.208405 7.070665 BFGS: 85 19:28:25 -633.223994 7.191540 BFGS: 86 19:28:26 -634.238831 7.312179 BFGS: 87 19:28:27 -635.252514 7.435428 BFGS: 88 19:28:28 -636.263859 7.556665 BFGS: 89 19:28:29 -637.272572 7.681645 BFGS: 90 19:28:29 -638.278575 7.809147 BFGS: 91 19:28:30 -639.282008 7.939846 BFGS: 92 19:28:32 -640.283370 8.078817 BFGS: 93 19:28:33 -641.283214 8.228734 BFGS: 94 19:28:34 -642.281444 8.387445 BFGS: 95 19:28:35 -643.279456 8.561222 BFGS: 96 19:28:36 -644.277177 8.747728 BFGS: 97 19:28:37 -645.275464 8.947583 BFGS: 98 19:28:38 -646.274603 9.162055 BFGS: 99 19:28:39 -647.270285 9.376735 BFGS: 100 19:28:40 -648.181422 9.123645 BFGS: 101 19:28:41 -649.339529 9.857231 BFGS: 102 19:28:43 -650.512112 10.331977 BFGS: 103 19:28:44 -651.811766 11.007877 BFGS: 104 19:28:44 -653.132700 11.567740 BFGS: 105 19:28:45 -654.497326 12.102347 BFGS: 106 19:28:46 -655.939245 12.619728 BFGS: 107 19:28:47 -657.494528 13.031184 BFGS: 108 19:28:48 -659.180198 13.542687 BFGS: 109 19:28:49 -660.707725 13.399827 BFGS: 110 19:28:51 -662.222694 13.231233 BFGS: 111 19:28:52 -664.624297 13.932936 BFGS: 112 19:28:53 -667.743130 17.180602 BFGS: 113 19:28:54 -670.836696 20.762036 BFGS: 114 19:28:55 -674.057101 24.286412 BFGS: 115 19:28:56 -677.643753 27.383177 BFGS: 116 19:28:57 -682.025501 29.455019 BFGS: 117 19:28:58 -687.553480 29.646759 BFGS: 118 19:28:59 -693.829931 27.845177 BFGS: 119 19:29:00 -700.736701 24.328124 BFGS: 120 19:29:01 -707.973094 19.641133 BFGS: 121 19:29:03 -715.162217 17.202569 BFGS: 122 19:29:04 -720.636339 15.406447 BFGS: 123 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-809.062167 10.813132 BFGS: 221 19:30:39 -809.948505 10.592846 BFGS: 222 19:30:39 -810.849627 10.314138 BFGS: 223 19:30:40 -811.767451 10.010164 BFGS: 224 19:30:41 -812.700401 9.628414 BFGS: 225 19:30:42 -813.652957 9.216568 BFGS: 226 19:30:43 -814.621604 8.804214 BFGS: 227 19:30:44 -815.617423 8.226095 BFGS: 228 19:30:44 -816.632090 7.965574 BFGS: 229 19:30:45 -817.697542 7.463042 BFGS: 230 19:30:46 -818.777212 7.541324 BFGS: 231 19:30:48 -819.942468 6.533966 BFGS: 232 19:30:49 -820.511551 7.646901 BFGS: 233 19:30:50 -821.097718 6.657275 BFGS: 234 19:30:51 -821.609196 6.355335 BFGS: 235 19:30:52 -822.088424 6.120773 BFGS: 236 19:30:53 -822.540793 5.915998 BFGS: 237 19:30:54 -822.964775 5.703060 BFGS: 238 19:30:55 -823.359335 5.498386 BFGS: 239 19:30:56 -823.722727 5.287928 BFGS: 240 19:30:57 -824.053423 5.078546 BFGS: 241 19:30:59 -824.350219 4.862234 BFGS: 242 19:31:00 -824.612314 4.717191 BFGS: 243 19:31:01 -824.839313 4.824604 BFGS: 244 19:31:02 -825.031414 4.923414 BFGS: 245 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19:31:57 -846.286099 8.534889 BFGS: 296 19:31:58 -848.952858 8.990587 BFGS: 297 19:31:59 -851.680808 9.357386 BFGS: 298 19:32:00 -854.381128 9.627999 BFGS: 299 19:32:01 -856.999338 9.802829 BFGS: 300 19:32:02 -859.525469 9.895241 BFGS: 301 19:32:03 -862.026117 9.936643 BFGS: 302 19:32:04 -864.469803 9.935017 BFGS: 303 19:32:05 -866.863361 9.910262 BFGS: 304 19:32:06 -868.734749 9.835763 BFGS: 305 19:32:08 -871.008092 9.802849 BFGS: 306 19:32:09 -872.916298 9.751811 BFGS: 307 19:32:10 -874.688930 9.699817 BFGS: 308 19:32:11 -876.308504 9.650005 BFGS: 309 19:32:12 -877.784155 9.597585 BFGS: 310 19:32:13 -879.129447 9.545080 BFGS: 311 19:32:14 -880.358395 9.492691 BFGS: 312 19:32:15 -881.487115 9.439355 BFGS: 313 19:32:16 -882.528553 9.384770 BFGS: 314 19:32:18 -883.495068 9.332839 BFGS: 315 19:32:19 -884.397054 9.276438 BFGS: 316 19:32:20 -885.241652 9.220149 BFGS: 317 19:32:21 -886.037951 9.170595 BFGS: 318 19:32:22 -886.790265 9.116344 BFGS: 319 19:32:23 -887.505494 9.064933 BFGS: 320 19:32:24 -888.190677 9.015455 BFGS: 321 19:32:25 -888.848820 8.982648 BFGS: 322 19:32:26 -889.482842 8.940539 BFGS: 323 19:32:27 -890.097503 8.907306 BFGS: 324 19:32:28 -890.692589 8.870078 BFGS: 325 19:32:30 -891.272653 8.836971 BFGS: 326 19:32:31 -891.840650 8.813179 BFGS: 327 19:32:32 -892.398456 8.788751 BFGS: 328 19:32:33 -892.949801 8.773797 BFGS: 329 19:32:34 -893.495275 8.759745 BFGS: 330 19:32:35 -894.042444 8.751227 BFGS: 331 19:32:37 -894.588523 8.746497 BFGS: 332 19:32:38 -895.141257 8.742992 BFGS: 333 19:32:39 -895.697247 8.741248 BFGS: 334 19:32:40 -896.284791 8.754948 BFGS: 335 19:32:42 -896.900615 8.788818 BFGS: 336 19:32:43 -897.598085 8.847261 BFGS: 337 19:32:44 -898.340463 8.921130 BFGS: 338 19:32:45 -899.269449 9.052250 BFGS: 339 19:32:46 -900.138971 9.236183 BFGS: 340 19:32:47 -901.272245 9.375565 BFGS: 341 19:32:48 -902.105593 9.458896 BFGS: 342 19:32:49 -903.573505 9.648881 BFGS: 343 19:32:50 -905.328158 9.857624 BFGS: 344 19:32:51 -907.417843 10.083474 BFGS: 345 19:32:53 -909.859354 10.324857 BFGS: 346 19:32:54 -912.626089 10.548607 BFGS: 347 19:32:55 -915.661834 10.747847 BFGS: 348 19:32:56 -918.852161 10.905544 BFGS: 349 19:32:57 -922.041983 11.008086 BFGS: 350 19:32:58 -925.049388 11.050329 BFGS: 351 19:32:59 -927.657342 11.029877 BFGS: 352 19:33:00 -930.265313 10.972264 BFGS: 353 19:33:01 -932.822091 10.870244 BFGS: 354 19:33:02 -935.218468 10.710666 BFGS: 355 19:33:03 -937.378833 10.491601 BFGS: 356 19:33:04 -939.230814 10.198699 BFGS: 357 19:33:05 -940.752138 10.066733 BFGS: 358 19:33:06 -941.948428 10.268658 BFGS: 359 19:33:07 -942.878434 10.389702 BFGS: 360 19:33:09 -943.599543 10.417818 BFGS: 361 19:33:10 -944.183088 10.407212 BFGS: 362 19:33:11 -944.659933 10.301531 BFGS: 363 19:33:12 -945.081007 10.219906 BFGS: 364 19:33:13 -945.437703 9.997304 BFGS: 365 19:33:14 -945.775731 9.850262 BFGS: 366 19:33:15 -946.082754 9.603082 BFGS: 367 19:33:16 -946.387732 9.364582 BFGS: 368 19:33:17 -946.694859 9.089226 BFGS: 369 19:33:19 -947.019898 8.817223 BFGS: 370 19:33:20 -947.371653 8.519522 BFGS: 371 19:33:21 -947.763179 8.217609 BFGS: 372 19:33:22 -948.201791 7.911123 BFGS: 373 19:33:24 -948.677606 7.988007 BFGS: 374 19:33:25 -949.250231 8.063322 BFGS: 375 19:33:26 -950.010389 8.077166 BFGS: 376 19:33:27 -951.097274 8.003733 BFGS: 377 19:33:29 -952.676639 7.813574 BFGS: 378 19:33:30 -954.959799 7.469006 BFGS: 379 19:33:31 -958.134714 7.150972 BFGS: 380 19:33:32 -962.290884 8.734747 BFGS: 381 19:33:33 -967.339860 9.641948 BFGS: 382 19:33:34 -972.096691 9.828709 BFGS: 383 19:33:35 -976.489969 9.049662 BFGS: 384 19:33:36 -980.487320 9.596114 BFGS: 385 19:33:37 -984.068407 10.404498 BFGS: 386 19:33:39 -987.252122 11.178581 BFGS: 387 19:33:40 -990.089900 11.944922 BFGS: 388 19:33:41 -992.596781 12.384869 BFGS: 389 19:33:43 -994.794799 12.758968 BFGS: 390 19:33:44 -996.672306 12.916091 BFGS: 391 19:33:46 -998.260746 12.829158 BFGS: 392 19:33:47 -999.586024 12.293716 BFGS: 393 19:33:48 -1000.382049 11.805085 BFGS: 394 19:33:49 -1000.966908 11.291630 BFGS: 395 19:33:50 -1001.508257 10.878853 BFGS: 396 19:33:51 -1002.001235 10.452712 BFGS: 397 19:33:52 -1002.465765 10.046010 BFGS: 398 19:33:53 -1002.888511 9.633049 BFGS: 399 19:33:55 -1003.270351 9.211890 BFGS: 400 19:33:56 -1003.603904 8.783042 BFGS: 401 19:33:57 -1003.890375 8.488315 BFGS: 402 19:33:59 -1004.130469 8.689253 BFGS: 403 19:34:00 -1004.331763 8.891569 BFGS: 404 19:34:02 -1004.503362 9.102886 BFGS: 405 19:34:03 -1004.657921 9.319846 BFGS: 406 19:34:05 -1004.806247 9.551771 BFGS: 407 19:34:06 -1004.959475 9.794467 BFGS: 408 19:34:07 -1005.123521 10.060300 BFGS: 409 19:34:09 -1005.306966 10.343839 BFGS: 410 19:34:10 -1005.514793 10.670735 BFGS: 411 19:34:11 -1005.697546 10.873120 BFGS: 412 19:34:12 -1005.819269 10.887290 BFGS: 413 19:34:14 -1005.897399 10.725760 BFGS: 414 19:34:15 -1005.925752 10.691288 BFGS: 415 19:34:16 -1005.940477 10.625266 BFGS: 416 19:34:17 -1005.949653 10.631424 BFGS: 417 19:34:19 -1005.956555 10.668805 BFGS: 418 19:34:20 -1005.959449 10.707514 BFGS: 419 19:34:21 -1005.960954 10.751304 BFGS: 420 19:34:23 -1005.961390 10.765566 BFGS: 421 19:34:24 -1005.962348 10.800029 BFGS: 422 19:34:25 -1005.963332 10.819659 BFGS: 423 19:34:26 -1005.967502 10.870378 BFGS: 424 19:34:28 -1005.977215 10.941320 BFGS: 425 19:34:29 -1006.003686 11.056466 BFGS: 426 19:34:30 -1006.071825 11.228837 BFGS: 427 19:34:31 -1006.200078 11.398354 BFGS: 428 19:34:32 -1006.392700 11.529074 BFGS: 429 19:34:34 -1006.655494 11.618887 BFGS: 430 19:34:35 -1006.985349 11.672025 BFGS: 431 19:34:36 -1007.375209 11.692574 BFGS: 432 19:34:38 -1007.823607 11.681408 BFGS: 433 19:34:39 -1008.324447 11.640608 BFGS: 434 19:34:41 -1008.874058 11.570065 BFGS: 435 19:34:42 -1009.464240 11.475350 BFGS: 436 19:34:43 -1010.097408 11.350695 BFGS: 437 19:34:45 -1010.763016 11.199686 BFGS: 438 19:34:46 -1011.461460 11.019427 BFGS: 439 19:34:48 -1012.179293 10.813854 BFGS: 440 19:34:49 -1012.910642 10.582002 BFGS: 441 19:34:50 -1013.658837 10.314237 BFGS: 442 19:34:52 -1014.410252 10.010224 BFGS: 443 19:34:53 -1015.151251 9.668229 BFGS: 444 19:34:54 -1015.868452 9.279949 BFGS: 445 19:34:55 -1016.538873 8.839943 BFGS: 446 19:34:57 -1017.132400 8.317753 BFGS: 447 19:34:58 -1017.538434 7.756339 BFGS: 448 19:34:59 -1017.716955 7.204501 BFGS: 449 19:35:01 -1017.767241 7.086259 BFGS: 450 19:35:02 -1017.867263 6.853152 BFGS: 451 19:35:04 -1017.912715 6.723522 BFGS: 452 19:35:05 -1017.933018 6.684160 BFGS: 453 19:35:06 -1017.964603 6.668545 BFGS: 454 19:35:07 -1018.043083 6.643748 BFGS: 455 19:35:09 -1018.231163 6.554553 BFGS: 456 19:35:10 -1018.590292 6.331777 BFGS: 457 19:35:11 -1019.319823 5.796586 BFGS: 458 19:35:12 -1020.085242 5.178841 BFGS: 459 19:35:13 -1020.734897 4.644746 BFGS: 460 19:35:14 -1021.324833 4.154502 BFGS: 461 19:35:16 -1021.863977 3.687828 BFGS: 462 19:35:17 -1022.352058 3.238575 BFGS: 463 19:35:18 -1022.785907 2.800968 BFGS: 464 19:35:19 -1023.162387 2.377102 BFGS: 465 19:35:20 -1023.478743 1.961110 BFGS: 466 19:35:21 -1023.734450 1.545080 BFGS: 467 19:35:22 -1023.928591 1.125438 BFGS: 468 19:35:23 -1024.061288 0.707919 BFGS: 469 19:35:24 -1024.132949 0.294107 BFGS: 470 19:35:25 -1024.147221 0.022513 BFGS: 471 19:35:26 -1024.147252 0.013271 BFGS: 472 19:35:27 -1024.147259 0.003423 BFGS: 473 19:35:28 -1024.147259 0.001314 BFGS: 474 19:35:30 -1024.147259 0.000437 BFGS: 475 19:35:31 -1024.147259 0.000209 BFGS: 476 19:35:32 -1024.147259 0.000101 BFGS: 477 19:35:33 -1024.147259 0.000028 BFGS: 478 19:35:34 -1024.147259 0.000007 BFGS: 479 19:35:35 -1024.147259 0.000001 BFGS: 480 19:35:36 -1024.147259 0.000000 BFGS: 481 19:35:37 -1024.147259 0.000000 BFGS: 482 19:35:39 -1024.147259 0.000000 BFGS: 483 19:35:40 -1024.147259 0.000000 BFGS: 484 19:35:41 -1024.147259 0.000000 BFGS: 485 19:35:42 -1024.147259 0.000000 Minimization converged after 485 steps. Maximum force component: 7.896164835199506e-09 eV/Angstrom Maximum stress component: 1.4332724914868e-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 = [[1.03654852e-31 0.00000000e+00 4.09455565e-31] [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 1.18137927e-11] [6.77087321e-01 6.77087321e-01 1.18137232e-11] [6.74131300e-01 6.74131300e-01 5.00000000e-01] [3.25868700e-01 3.25868700e-01 5.00000000e-01] [8.25868700e-01 1.74131300e-01 1.36968102e-11] [1.74131300e-01 8.25868700e-01 1.36967758e-11] [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 1.16616473e-12] [3.89611979e-01 1.10059413e-01 1.16617778e-12] [1.10059413e-01 3.89611979e-01 1.16618706e-12] [8.89940587e-01 6.10388021e-01 1.16617819e-12] [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 9.12385283e-13 2.50482897e-01] [7.68849441e-01 1.00000000e+00 2.50482897e-01] [5.00000000e-01 7.31150559e-01 7.50482897e-01] [5.00000000e-01 2.68849441e-01 7.50482897e-01] [7.68849441e-01 9.12380557e-13 7.49517103e-01] [2.31150559e-01 1.00000000e+00 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] [9.12461917e-13 7.68849441e-01 7.49517103e-01] [1.00000000e+00 2.31150559e-01 7.49517103e-01] [7.31150559e-01 5.00000000e-01 7.50482897e-01] [2.68849441e-01 5.00000000e-01 7.50482897e-01] [1.00000000e+00 7.68849441e-01 2.50482897e-01] [9.12476714e-13 2.31150559e-01 2.50482897e-01]] cellpar = Cell([[7.519719063419195, -6.396109649562056e-35, -1.3224626999413574e-39], [8.097267715634368e-36, 7.519719063419173, 1.386626278606452e-18], [1.52530015747606e-37, 1.091093564306297e-18, 3.310532386379062]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.70750774e-31 3.15352553e-66 6.52024452e-71] [ 1.20153325e-09 1.20153325e-09 5.62536485e-09] [-1.20153325e-09 -1.20153325e-09 5.62536485e-09] [-1.20153325e-09 1.20153325e-09 5.62536485e-09] [ 1.20153325e-09 -1.20153325e-09 5.62536485e-09] [-1.20153325e-09 1.20153325e-09 -5.62536485e-09] [ 1.20153325e-09 -1.20153325e-09 -5.62536485e-09] [ 1.20153325e-09 1.20153325e-09 -5.62536485e-09] [-1.20153325e-09 -1.20153325e-09 -5.62536485e-09] [-3.72399669e-09 -3.72399669e-09 -6.45449162e-09] [ 3.72399669e-09 3.72399669e-09 -6.45449162e-09] [ 3.72399669e-09 -3.72399669e-09 -6.45449162e-09] [-3.72399669e-09 3.72399669e-09 -6.45449162e-09] [ 3.72399669e-09 -3.72399669e-09 6.45449162e-09] [-3.72399669e-09 3.72399669e-09 6.45449162e-09] [-3.72399669e-09 -3.72399669e-09 6.45449162e-09] [ 3.72399669e-09 3.72399669e-09 6.45449162e-09] [-1.56140874e-09 -7.89616484e-09 2.97846304e-09] [ 1.56140874e-09 7.89616484e-09 2.97846304e-09] [ 7.89616484e-09 -1.56140874e-09 2.97846304e-09] [-7.89616484e-09 1.56140874e-09 2.97846304e-09] [ 1.56140874e-09 -7.89616484e-09 -2.97846304e-09] [-1.56140874e-09 7.89616484e-09 -2.97846304e-09] [-7.89616484e-09 -1.56140874e-09 -2.97846304e-09] [ 7.89616484e-09 1.56140874e-09 -2.97846304e-09] [ 1.56140874e-09 7.89616484e-09 -2.97846304e-09] [-1.56140874e-09 -7.89616484e-09 -2.97846304e-09] [-7.89616484e-09 1.56140874e-09 -2.97846304e-09] [ 7.89616484e-09 -1.56140874e-09 -2.97846304e-09] [-1.56140874e-09 7.89616484e-09 2.97846304e-09] [ 1.56140874e-09 -7.89616484e-09 2.97846304e-09] [ 7.89616484e-09 1.56140874e-09 2.97846304e-09] [-7.89616484e-09 -1.56140874e-09 2.97846304e-09] [-1.50639311e-09 -2.52604531e-09 -1.72794735e-10] [ 1.50639311e-09 2.52604531e-09 -1.72794735e-10] [ 2.52604531e-09 -1.50639311e-09 -1.72794735e-10] [-2.52604531e-09 1.50639311e-09 -1.72794735e-10] [ 1.50639311e-09 -2.52604531e-09 1.72794735e-10] [-1.50639311e-09 2.52604531e-09 1.72794735e-10] [-2.52604531e-09 -1.50639311e-09 1.72794735e-10] [ 2.52604531e-09 1.50639311e-09 1.72794735e-10] [ 1.50639311e-09 2.52604531e-09 1.72794735e-10] [-1.50639311e-09 -2.52604531e-09 1.72794735e-10] [-2.52604531e-09 1.50639311e-09 1.72794735e-10] [ 2.52604531e-09 -1.50639311e-09 1.72794735e-10] [-1.50639311e-09 2.52604531e-09 -1.72794735e-10] [ 1.50639311e-09 -2.52604531e-09 -1.72794735e-10] [ 2.52604531e-09 1.50639311e-09 -1.72794735e-10] [-2.52604531e-09 -1.50639311e-09 -1.72794735e-10]] stress = [ 1.36615355e-10 1.36615355e-10 1.43327249e-10 -1.43768133e-28 -5.01453062e-48 -2.25249229e-62] energy per atom = -20.48294518569365 =============================================== 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.