element(s): ['B', 'O'] AFLOW prototype label: A6B_hR14_166_2h_c Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3924321', '2.2841279', '0.37747337', '0.79887759', '0.32372595', '0.99766476', '0.66683042'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'O'] representative atom coordinates = [[0.15838388 0.84161612 0.64049371] [0.11027811 0.88972189 0.88738665] [0. 0. 0.37747337]] spacegroup = 166 cell = [[5.3924, 0, 0], [-2.6962, 4.6699553873672, 0], [0, 0, 12.317]] ========================================= Step Time Energy fmax BFGS: 0 15:51:02 -436.925690 10.998260 BFGS: 1 15:51:03 -449.323127 8.208728 BFGS: 2 15:51:03 -451.219461 7.643632 BFGS: 3 15:51:03 -452.611972 7.304029 BFGS: 4 15:51:03 -453.826519 7.033525 BFGS: 5 15:51:03 -454.961612 6.829344 BFGS: 6 15:51:03 -456.052192 6.673862 BFGS: 7 15:51:03 -457.093645 6.528176 BFGS: 8 15:51:03 -458.102660 6.438714 BFGS: 9 15:51:04 -459.077538 6.350403 BFGS: 10 15:51:04 -460.022290 6.282708 BFGS: 11 15:51:04 -460.938393 6.217330 BFGS: 12 15:51:04 -461.825492 6.158630 BFGS: 13 15:51:04 -462.681878 6.102299 BFGS: 14 15:51:05 -463.507735 6.046254 BFGS: 15 15:51:05 -464.303504 5.990412 BFGS: 16 15:51:05 -465.070025 5.932541 BFGS: 17 15:51:06 -465.807721 5.876226 BFGS: 18 15:51:06 -466.516780 5.812707 BFGS: 19 15:51:06 -467.198131 5.744634 BFGS: 20 15:51:07 -467.852716 5.673791 BFGS: 21 15:51:07 -468.481323 5.599071 BFGS: 22 15:51:07 -469.084910 5.521456 BFGS: 23 15:51:07 -469.664647 5.440964 BFGS: 24 15:51:08 -470.221065 5.356563 BFGS: 25 15:51:08 -470.755581 5.277088 BFGS: 26 15:51:08 -471.270894 5.186642 BFGS: 27 15:51:08 -471.767105 5.101849 BFGS: 28 15:51:09 -472.244949 5.007371 BFGS: 29 15:51:09 -472.706392 4.915253 BFGS: 30 15:51:09 -473.153479 4.824423 BFGS: 31 15:51:10 -473.588920 4.732260 BFGS: 32 15:51:10 -474.015269 4.631685 BFGS: 33 15:51:10 -474.436857 4.548721 BFGS: 34 15:51:10 -474.856993 4.449069 BFGS: 35 15:51:10 -475.279701 4.354672 BFGS: 36 15:51:11 -475.706448 4.261144 BFGS: 37 15:51:11 -476.120209 4.150555 BFGS: 38 15:51:11 -476.495155 4.055479 BFGS: 39 15:51:11 -476.832569 3.943815 BFGS: 40 15:51:12 -477.151454 3.832808 BFGS: 41 15:51:12 -477.458722 3.724205 BFGS: 42 15:51:12 -477.755007 3.606279 BFGS: 43 15:51:13 -478.044656 3.492569 BFGS: 44 15:51:13 -478.326234 3.374933 BFGS: 45 15:51:14 -478.601583 3.262705 BFGS: 46 15:51:14 -478.870211 3.147675 BFGS: 47 15:51:14 -479.134179 3.038788 BFGS: 48 15:51:15 -479.392012 2.928852 BFGS: 49 15:51:15 -479.645940 2.895813 BFGS: 50 15:51:15 -479.894054 3.012651 BFGS: 51 15:51:16 -480.138734 3.130058 BFGS: 52 15:51:16 -480.378707 3.244984 BFGS: 53 15:51:17 -480.616587 3.358448 BFGS: 54 15:51:18 -480.857551 3.474269 BFGS: 55 15:51:18 -481.167270 3.649560 BFGS: 56 15:51:18 -481.422054 3.790375 BFGS: 57 15:51:18 -481.710081 3.935072 BFGS: 58 15:51:19 -482.106534 4.176962 BFGS: 59 15:51:19 -482.499069 4.388897 BFGS: 60 15:51:19 -482.848648 4.588573 BFGS: 61 15:51:19 -484.148989 4.919257 BFGS: 62 15:51:19 -485.348772 5.203488 BFGS: 63 15:51:19 -486.534196 5.315276 BFGS: 64 15:51:19 -487.678938 5.317147 BFGS: 65 15:51:19 -488.745882 5.245709 BFGS: 66 15:51:19 -489.716908 6.110944 BFGS: 67 15:51:20 -490.588276 6.895929 BFGS: 68 15:51:20 -491.371090 7.615119 BFGS: 69 15:51:20 -492.065533 8.258127 BFGS: 70 15:51:20 -492.687053 8.841877 BFGS: 71 15:51:20 -493.250087 9.367986 BFGS: 72 15:51:20 -493.768045 9.846562 BFGS: 73 15:51:20 -494.252028 10.282654 BFGS: 74 15:51:20 -494.711097 10.683035 BFGS: 75 15:51:21 -495.152335 11.052524 BFGS: 76 15:51:21 -495.581240 11.395830 BFGS: 77 15:51:21 -496.002212 11.716274 BFGS: 78 15:51:21 -496.416400 12.018505 BFGS: 79 15:51:21 -496.828950 12.305585 BFGS: 80 15:51:21 -497.241569 12.581488 BFGS: 81 15:51:21 -497.655134 12.841385 BFGS: 82 15:51:21 -498.070732 13.092329 BFGS: 83 15:51:21 -498.489032 13.333360 BFGS: 84 15:51:21 -498.910643 13.566671 BFGS: 85 15:51:22 -499.335978 13.792783 BFGS: 86 15:51:22 -499.765357 14.012761 BFGS: 87 15:51:22 -500.198986 14.227263 BFGS: 88 15:51:22 -500.636992 14.436983 BFGS: 89 15:51:22 -501.079415 14.642491 BFGS: 90 15:51:22 -501.526207 14.844328 BFGS: 91 15:51:22 -501.977207 15.043011 BFGS: 92 15:51:22 -502.432054 15.239136 BFGS: 93 15:51:22 -502.889806 15.435901 BFGS: 94 15:51:23 -503.353343 15.625186 BFGS: 95 15:51:23 -503.824881 15.810574 BFGS: 96 15:51:23 -504.307035 15.989878 BFGS: 97 15:51:23 -504.802070 16.161750 BFGS: 98 15:51:23 -505.312193 16.324992 BFGS: 99 15:51:23 -505.839862 16.478421 BFGS: 100 15:51:24 -506.385654 16.620763 BFGS: 101 15:51:24 -506.950911 16.751348 BFGS: 102 15:51:24 -507.536815 16.869251 BFGS: 103 15:51:24 -508.144928 16.976055 BFGS: 104 15:51:24 -508.775192 17.066159 BFGS: 105 15:51:24 -509.428086 17.142315 BFGS: 106 15:51:24 -510.103885 17.203591 BFGS: 107 15:51:24 -510.802733 17.250068 BFGS: 108 15:51:24 -511.524588 17.281648 BFGS: 109 15:51:24 -512.269625 17.288644 BFGS: 110 15:51:24 -513.041390 17.291269 BFGS: 111 15:51:25 -513.836924 17.273597 BFGS: 112 15:51:25 -514.652579 17.243683 BFGS: 113 15:51:25 -515.487955 17.202830 BFGS: 114 15:51:25 -516.342194 17.149485 BFGS: 115 15:51:25 -517.214614 17.084806 BFGS: 116 15:51:25 -518.104281 17.009326 BFGS: 117 15:51:26 -519.010487 16.924563 BFGS: 118 15:51:26 -519.932632 16.831571 BFGS: 119 15:51:26 -520.868345 16.732621 BFGS: 120 15:51:26 -521.820866 16.623103 BFGS: 121 15:51:26 -522.785050 16.505164 BFGS: 122 15:51:26 -523.759326 16.378945 BFGS: 123 15:51:26 -524.741926 16.250622 BFGS: 124 15:51:26 -525.731763 16.119084 BFGS: 125 15:51:26 -526.727482 15.984885 BFGS: 126 15:51:26 -527.727633 15.848856 BFGS: 127 15:51:27 -528.730733 15.711891 BFGS: 128 15:51:27 -529.735275 15.574891 BFGS: 129 15:51:27 -530.739733 15.438753 BFGS: 130 15:51:27 -531.742575 15.304372 BFGS: 131 15:51:27 -532.742262 15.172631 BFGS: 132 15:51:27 -533.737258 15.044413 BFGS: 133 15:51:27 -534.726042 14.920592 BFGS: 134 15:51:28 -535.707114 14.802042 BFGS: 135 15:51:28 -536.679306 14.707174 BFGS: 136 15:51:28 -537.643048 14.807104 BFGS: 137 15:51:29 -538.594759 14.900789 BFGS: 138 15:51:29 -539.533339 14.991804 BFGS: 139 15:51:29 -540.459104 15.072810 BFGS: 140 15:51:30 -541.369013 15.146769 BFGS: 141 15:51:30 -542.262380 15.213558 BFGS: 142 15:51:31 -543.139120 15.265819 BFGS: 143 15:51:31 -544.002262 15.319654 BFGS: 144 15:51:32 -544.851713 15.366277 BFGS: 145 15:51:32 -545.687638 15.406508 BFGS: 146 15:51:33 -546.511497 15.440667 BFGS: 147 15:51:33 -547.326934 15.469595 BFGS: 148 15:51:33 -548.137816 15.494119 BFGS: 149 15:51:34 -548.947964 15.515022 BFGS: 150 15:51:34 -549.761002 15.533648 BFGS: 151 15:51:35 -550.583470 15.550145 BFGS: 152 15:51:35 -551.413306 15.564321 BFGS: 153 15:51:35 -552.253177 15.576662 BFGS: 154 15:51:36 -553.105147 15.587468 BFGS: 155 15:51:36 -553.970868 15.596930 BFGS: 156 15:51:36 -554.851708 15.605164 BFGS: 157 15:51:37 -555.748831 15.612233 BFGS: 158 15:51:37 -556.663261 15.618161 BFGS: 159 15:51:38 -557.595917 15.622946 BFGS: 160 15:51:38 -558.547644 15.626563 BFGS: 161 15:51:39 -559.519221 15.628970 BFGS: 162 15:51:39 -560.511377 15.630114 BFGS: 163 15:51:39 -561.524784 15.629925 BFGS: 164 15:51:40 -562.560162 15.630433 BFGS: 165 15:51:41 -563.619636 15.627696 BFGS: 166 15:51:42 -564.701452 15.623209 BFGS: 167 15:51:42 -565.806284 15.616900 BFGS: 168 15:51:43 -566.934588 15.608686 BFGS: 169 15:51:44 -568.086895 15.603868 BFGS: 170 15:51:44 -569.265874 15.592957 BFGS: 171 15:51:45 -570.466309 15.578897 BFGS: 172 15:51:45 -571.689150 15.595801 BFGS: 173 15:51:45 -572.933187 15.632577 BFGS: 174 15:51:45 -574.199835 15.659832 BFGS: 175 15:51:46 -575.487263 15.676828 BFGS: 176 15:51:46 -576.793586 15.682450 BFGS: 177 15:51:47 -578.116628 15.675434 BFGS: 178 15:51:47 -579.453824 15.654471 BFGS: 179 15:51:48 -580.802176 15.618279 BFGS: 180 15:51:48 -582.158261 15.565664 BFGS: 181 15:51:48 -583.518265 15.495592 BFGS: 182 15:51:48 -584.878018 15.407254 BFGS: 183 15:51:49 -586.232782 15.300046 BFGS: 184 15:51:49 -587.585975 15.176172 BFGS: 185 15:51:49 -588.939270 15.077501 BFGS: 186 15:51:50 -590.289279 15.019708 BFGS: 187 15:51:50 -591.639916 14.960841 BFGS: 188 15:51:51 -592.988045 14.900075 BFGS: 189 15:51:51 -594.331578 14.837090 BFGS: 190 15:51:52 -595.668754 14.771697 BFGS: 191 15:51:52 -596.997969 14.703739 BFGS: 192 15:51:52 -598.317772 14.633069 BFGS: 193 15:51:53 -599.626892 14.559552 BFGS: 194 15:51:53 -600.924277 14.483075 BFGS: 195 15:51:54 -602.209111 14.403550 BFGS: 196 15:51:54 -603.480832 14.320921 BFGS: 197 15:51:54 -604.739120 14.235865 BFGS: 198 15:51:55 -605.983887 14.322471 BFGS: 199 15:51:55 -607.215473 14.419552 BFGS: 200 15:51:55 -608.437598 14.514109 BFGS: 201 15:51:56 -609.641018 14.605416 BFGS: 202 15:51:56 -610.834299 14.702140 BFGS: 203 15:51:57 -612.015251 14.814098 BFGS: 204 15:51:57 -613.186723 14.919684 BFGS: 205 15:51:58 -614.345418 15.027197 BFGS: 206 15:51:58 -615.495168 15.140769 BFGS: 207 15:51:58 -616.634166 15.258191 BFGS: 208 15:51:59 -617.764377 15.381615 BFGS: 209 15:51:59 -618.885405 15.525894 BFGS: 210 15:52:00 -619.998587 15.663874 BFGS: 211 15:52:00 -621.101346 15.804766 BFGS: 212 15:52:01 -622.197289 15.966097 BFGS: 213 15:52:01 -623.284254 16.131662 BFGS: 214 15:52:02 -624.361287 16.290511 BFGS: 215 15:52:02 -625.431897 16.457592 BFGS: 216 15:52:03 -626.491044 16.626328 BFGS: 217 15:52:03 -627.545946 16.806497 BFGS: 218 15:52:04 -628.586048 16.983546 BFGS: 219 15:52:04 -629.627871 17.180294 BFGS: 220 15:52:05 -630.645379 17.359830 BFGS: 221 15:52:05 -631.679640 17.580461 BFGS: 222 15:52:06 -632.671976 17.757012 BFGS: 223 15:52:06 -633.692079 17.990389 BFGS: 224 15:52:07 -634.676058 18.186149 BFGS: 225 15:52:07 -635.671630 18.414337 BFGS: 226 15:52:08 -636.649637 18.630433 BFGS: 227 15:52:08 -637.628696 18.881822 BFGS: 228 15:52:09 -638.597329 19.112797 BFGS: 229 15:52:09 -639.563388 19.350993 BFGS: 230 15:52:09 -640.523222 19.589929 BFGS: 231 15:52:10 -641.480185 19.833934 BFGS: 232 15:52:10 -642.432514 20.079303 BFGS: 233 15:52:10 -643.382383 20.328474 BFGS: 234 15:52:10 -644.328844 20.588886 BFGS: 235 15:52:10 -645.272113 20.840226 BFGS: 236 15:52:11 -646.214173 21.094553 BFGS: 237 15:52:11 -647.153954 21.349151 BFGS: 238 15:52:12 -648.093239 21.605817 BFGS: 239 15:52:13 -649.030951 21.861910 BFGS: 240 15:52:13 -649.968910 22.119312 BFGS: 241 15:52:14 -650.905866 22.378144 BFGS: 242 15:52:14 -651.843759 22.634451 BFGS: 243 15:52:15 -652.781314 22.888397 BFGS: 244 15:52:15 -653.720515 23.141985 BFGS: 245 15:52:15 -654.659896 23.401699 BFGS: 246 15:52:16 -655.601161 23.650344 BFGS: 247 15:52:16 -656.541980 23.911632 BFGS: 248 15:52:16 -657.486158 24.152897 BFGS: 249 15:52:17 -658.431349 24.405088 BFGS: 250 15:52:17 -659.380594 24.636084 BFGS: 251 15:52:18 -660.330598 24.868765 BFGS: 252 15:52:18 -661.287880 25.085895 BFGS: 253 15:52:19 -662.243641 25.286016 BFGS: 254 15:52:20 -663.211245 25.804647 BFGS: 255 15:52:20 -664.177596 26.521569 BFGS: 256 15:52:21 -665.156974 27.185686 BFGS: 257 15:52:21 -666.137329 27.914815 BFGS: 258 15:52:22 -667.130937 28.604181 BFGS: 259 15:52:22 -668.128652 29.347956 BFGS: 260 15:52:22 -669.139440 30.063279 BFGS: 261 15:52:23 -670.157088 30.828998 BFGS: 262 15:52:23 -671.188851 31.579677 BFGS: 263 15:52:24 -672.227835 32.358466 BFGS: 264 15:52:24 -673.276795 33.147872 BFGS: 265 15:52:25 -674.336447 33.956502 BFGS: 266 15:52:25 -675.406035 34.778036 BFGS: 267 15:52:26 -676.482150 35.620810 BFGS: 268 15:52:27 -677.562044 36.477179 BFGS: 269 15:52:27 -678.640240 37.356303 BFGS: 270 15:52:28 -679.712937 38.247192 BFGS: 271 15:52:29 -680.774241 39.160705 BFGS: 272 15:52:29 -681.822554 40.079275 BFGS: 273 15:52:30 -682.854531 41.013498 BFGS: 274 15:52:30 -683.870543 41.956874 BFGS: 275 15:52:31 -684.876299 42.886175 BFGS: 276 15:52:31 -685.874223 43.831836 BFGS: 277 15:52:31 -686.873971 44.735275 BFGS: 278 15:52:32 -687.877557 45.660218 BFGS: 279 15:52:32 -688.897789 46.511204 BFGS: 280 15:52:33 -689.928562 47.416870 BFGS: 281 15:52:33 -690.986966 48.187887 BFGS: 282 15:52:34 -692.053287 49.094293 BFGS: 283 15:52:34 -693.156444 49.753020 BFGS: 284 15:52:34 -694.256386 50.677460 BFGS: 285 15:52:35 -695.398324 51.250593 BFGS: 286 15:52:35 -696.533812 52.111559 BFGS: 287 15:52:36 -697.704384 52.694214 BFGS: 288 15:52:36 -698.877341 53.427338 BFGS: 289 15:52:36 -700.073386 54.010484 BFGS: 290 15:52:36 -701.276359 54.646500 BFGS: 291 15:52:37 -702.495460 55.183323 BFGS: 292 15:52:37 -703.720799 55.732507 BFGS: 293 15:52:37 -704.953959 56.215444 BFGS: 294 15:52:37 -706.194648 56.667835 BFGS: 295 15:52:37 -707.440810 57.069471 BFGS: 296 15:52:37 -708.692092 57.419544 BFGS: 297 15:52:37 -709.949803 57.712063 BFGS: 298 15:52:37 -711.214414 57.944692 BFGS: 299 15:52:37 -712.484958 58.113006 BFGS: 300 15:52:37 -713.758592 58.222137 BFGS: 301 15:52:38 -715.045123 58.249696 BFGS: 302 15:52:38 -716.346137 58.203997 BFGS: 303 15:52:38 -717.665144 58.070342 BFGS: 304 15:52:38 -719.004808 57.849166 BFGS: 305 15:52:38 -720.368120 57.541666 BFGS: 306 15:52:38 -721.759200 57.142411 BFGS: 307 15:52:38 -723.181328 56.649224 BFGS: 308 15:52:38 -724.637435 56.059949 BFGS: 309 15:52:38 -726.129146 55.381087 BFGS: 310 15:52:38 -727.659420 54.605627 BFGS: 311 15:52:38 -729.228913 53.741512 BFGS: 312 15:52:38 -730.838226 52.786488 BFGS: 313 15:52:39 -732.486967 51.744845 BFGS: 314 15:52:39 -734.168932 50.631955 BFGS: 315 15:52:39 -735.887858 49.430983 BFGS: 316 15:52:39 -737.637339 48.161315 BFGS: 317 15:52:39 -739.416747 46.816796 BFGS: 318 15:52:39 -741.221602 45.404281 BFGS: 319 15:52:39 -743.047504 43.923846 BFGS: 320 15:52:39 -744.889437 42.378903 BFGS: 321 15:52:39 -746.742354 40.769751 BFGS: 322 15:52:39 -748.601289 39.097199 BFGS: 323 15:52:40 -750.456846 37.364988 BFGS: 324 15:52:40 -752.302700 35.574262 BFGS: 325 15:52:40 -754.139403 33.712332 BFGS: 326 15:52:40 -755.961423 31.776316 BFGS: 327 15:52:40 -757.758465 29.763824 BFGS: 328 15:52:40 -759.529467 27.663676 BFGS: 329 15:52:40 -761.268282 25.460422 BFGS: 330 15:52:40 -762.967766 23.139429 BFGS: 331 15:52:40 -764.619927 20.677773 BFGS: 332 15:52:41 -766.215078 18.043573 BFGS: 333 15:52:41 -767.740846 15.187544 BFGS: 334 15:52:42 -769.179989 12.026500 BFGS: 335 15:52:42 -770.505067 8.393889 BFGS: 336 15:52:42 -771.656278 5.116393 BFGS: 337 15:52:43 -772.224187 4.185698 BFGS: 338 15:52:43 -772.434677 3.890958 BFGS: 339 15:52:43 -772.668406 3.867568 BFGS: 340 15:52:44 -772.843509 4.075876 BFGS: 341 15:52:44 -772.978672 4.259224 BFGS: 342 15:52:45 -773.083765 4.423573 BFGS: 343 15:52:45 -773.167136 4.575450 BFGS: 344 15:52:45 -773.237037 4.717411 BFGS: 345 15:52:45 -773.301259 4.856694 BFGS: 346 15:52:46 -773.368029 5.000917 BFGS: 347 15:52:46 -773.446764 5.156739 BFGS: 348 15:52:46 -773.546503 5.310028 BFGS: 349 15:52:47 -773.635976 5.331528 BFGS: 350 15:52:47 -773.729430 5.251057 BFGS: 351 15:52:47 -773.780266 5.148845 BFGS: 352 15:52:48 -773.839530 5.015626 BFGS: 353 15:52:48 -773.859106 5.034561 BFGS: 354 15:52:48 -773.897687 5.155475 BFGS: 355 15:52:49 -773.913182 5.227353 BFGS: 356 15:52:49 -773.924129 5.290143 BFGS: 357 15:52:49 -773.927744 5.303642 BFGS: 358 15:52:49 -773.929976 5.316572 BFGS: 359 15:52:49 -773.930632 5.317758 BFGS: 360 15:52:49 -773.935905 5.321595 BFGS: 361 15:52:49 -773.945585 5.323068 BFGS: 362 15:52:49 -773.974105 5.318154 BFGS: 363 15:52:50 -774.043193 5.289804 BFGS: 364 15:52:50 -774.200914 5.197264 BFGS: 365 15:52:50 -774.403249 5.081986 BFGS: 366 15:52:50 -774.645268 4.939838 BFGS: 367 15:52:50 -774.919879 4.773464 BFGS: 368 15:52:50 -775.217370 4.590994 BFGS: 369 15:52:50 -775.536835 4.392121 BFGS: 370 15:52:50 -775.870779 4.178839 BFGS: 371 15:52:50 -776.214482 3.940013 BFGS: 372 15:52:50 -776.565748 3.683011 BFGS: 373 15:52:50 -776.918637 3.409526 BFGS: 374 15:52:51 -777.267330 3.120090 BFGS: 375 15:52:51 -777.605854 2.867332 BFGS: 376 15:52:51 -777.927967 2.666486 BFGS: 377 15:52:51 -778.227179 2.422815 BFGS: 378 15:52:51 -778.496789 2.135485 BFGS: 379 15:52:51 -778.729931 1.802967 BFGS: 380 15:52:51 -778.919585 1.422467 BFGS: 381 15:52:51 -779.058573 0.988542 BFGS: 382 15:52:51 -779.139067 0.490746 BFGS: 383 15:52:51 -779.155155 0.099169 BFGS: 384 15:52:52 -779.155333 0.065752 BFGS: 385 15:52:52 -779.155461 0.011922 BFGS: 386 15:52:52 -779.155464 0.007215 BFGS: 387 15:52:52 -779.155465 0.000422 BFGS: 388 15:52:52 -779.155465 0.000182 BFGS: 389 15:52:52 -779.155465 0.000059 BFGS: 390 15:52:52 -779.155465 0.000029 BFGS: 391 15:52:52 -779.155465 0.000002 BFGS: 392 15:52:52 -779.155465 0.000000 BFGS: 393 15:52:52 -779.155465 0.000000 BFGS: 394 15:52:52 -779.155465 0.000000 Minimization converged after 394 steps. Maximum force component: 2.8123952803227373e-09 eV/Angstrom Maximum stress component: 2.4845181859370956e-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', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.10372724e-01 8.89627276e-01 5.89277266e-01] [1.10372724e-01 2.20745448e-01 5.89277266e-01] [7.79254552e-01 8.89627276e-01 5.89277266e-01] [8.89627276e-01 1.10372724e-01 4.10722734e-01] [2.20745448e-01 1.10372724e-01 4.10722734e-01] [8.89627276e-01 7.79254552e-01 4.10722734e-01] [7.77039391e-01 2.22960609e-01 9.22610599e-01] [7.77039391e-01 5.54078782e-01 9.22610599e-01] [4.45921218e-01 2.22960609e-01 9.22610599e-01] [5.56293943e-01 4.43706057e-01 7.44056067e-01] [8.87412115e-01 4.43706057e-01 7.44056067e-01] [5.56293943e-01 1.12587885e-01 7.44056067e-01] [4.43706057e-01 5.56293943e-01 2.55943933e-01] [4.43706057e-01 8.87412115e-01 2.55943933e-01] [1.12587885e-01 5.56293943e-01 2.55943933e-01] [2.22960609e-01 7.77039391e-01 7.73894008e-02] [5.54078782e-01 7.77039391e-01 7.73894008e-02] [2.22960609e-01 4.45921218e-01 7.73894008e-02] [1.08714519e-01 8.91285481e-01 9.10924999e-01] [1.08714519e-01 2.17429038e-01 9.10924999e-01] [7.82570962e-01 8.91285481e-01 9.10924999e-01] [8.91285481e-01 1.08714519e-01 8.90750008e-02] [2.17429038e-01 1.08714519e-01 8.90750008e-02] [8.91285481e-01 7.82570962e-01 8.90750008e-02] [7.75381186e-01 2.24618814e-01 2.44258333e-01] [7.75381186e-01 5.50762371e-01 2.44258333e-01] [4.49237629e-01 2.24618814e-01 2.44258333e-01] [5.57952148e-01 4.42047852e-01 4.22408334e-01] [8.84095704e-01 4.42047852e-01 4.22408334e-01] [5.57952148e-01 1.15904296e-01 4.22408334e-01] [4.42047852e-01 5.57952148e-01 5.77591666e-01] [4.42047852e-01 8.84095704e-01 5.77591666e-01] [1.15904296e-01 5.57952148e-01 5.77591666e-01] [2.24618814e-01 7.75381186e-01 7.55741667e-01] [5.50762371e-01 7.75381186e-01 7.55741667e-01] [2.24618814e-01 4.49237629e-01 7.55741667e-01] [1.00000000e+00 0.00000000e+00 2.49653910e-01] [1.00000000e+00 1.30990772e-16 7.50346090e-01] [6.66666667e-01 3.33333333e-01 5.82987243e-01] [6.66666667e-01 3.33333333e-01 8.36794233e-02] [3.33333333e-01 6.66666667e-01 9.16320577e-01] [3.33333333e-01 6.66666667e-01 4.17012757e-01]] cellpar = Cell([[4.928485587923173, 1.0861025297001277e-17, -2.3730356894790536e-15], [-2.4642427939615863, 4.268193721326925, -4.7266938019491834e-15], [-4.975503618262265e-15, -1.3912011183072897e-14, 7.672503076446515]]) forces = [[ 2.92343360e-10 -1.68784517e-10 -1.24891289e-09] [ 9.38545048e-25 3.37569035e-10 -1.24891289e-09] [-2.92343360e-10 -1.68784517e-10 -1.24891289e-09] [-2.92343360e-10 1.68784517e-10 1.24891289e-09] [ 2.92343360e-10 1.68784517e-10 1.24891289e-09] [-7.85297287e-25 -3.37569035e-10 1.24891289e-09] [ 2.92343360e-10 -1.68784517e-10 -1.24891289e-09] [ 8.17146879e-25 3.37569035e-10 -1.24891289e-09] [-2.92343360e-10 -1.68784517e-10 -1.24891289e-09] [-2.92343360e-10 1.68784517e-10 1.24891289e-09] [ 2.92343360e-10 1.68784517e-10 1.24891289e-09] [-9.06695456e-25 -3.37569035e-10 1.24891289e-09] [ 2.92343360e-10 -1.68784517e-10 -1.24891289e-09] [ 7.85297287e-25 3.37569035e-10 -1.24891289e-09] [-2.92343360e-10 -1.68784517e-10 -1.24891289e-09] [-2.92343360e-10 1.68784517e-10 1.24891289e-09] [ 2.92343360e-10 1.68784517e-10 1.24891289e-09] [-8.74845865e-25 -3.37569035e-10 1.24891289e-09] [ 2.43560576e-09 -1.40619764e-09 2.19766910e-10] [-6.99327956e-25 2.81239528e-09 2.19766910e-10] [-2.43560576e-09 -1.40619764e-09 2.19766910e-10] [-2.43560576e-09 1.40619764e-09 -2.19766910e-10] [ 2.43560576e-09 1.40619764e-09 -2.19766910e-10] [-3.19858976e-25 -2.81239528e-09 -2.19766910e-10] [ 2.43560576e-09 -1.40619764e-09 2.19766910e-10] [-1.41732910e-25 2.81239528e-09 2.19766910e-10] [-2.43560576e-09 -1.40619764e-09 2.19766910e-10] [-2.43560576e-09 1.40619764e-09 -2.19766910e-10] [ 2.43560576e-09 1.40619764e-09 -2.19766910e-10] [ 9.54124688e-25 -2.81239528e-09 -2.19766910e-10] [ 2.43560576e-09 -1.40619764e-09 2.19766910e-10] [ 2.71857397e-25 2.81239528e-09 2.19766910e-10] [-2.43560576e-09 -1.40619764e-09 2.19766910e-10] [-2.43560576e-09 1.40619764e-09 -2.19766910e-10] [ 2.43560576e-09 1.40619764e-09 -2.19766910e-10] [-2.71857397e-25 -2.81239528e-09 -2.19766910e-10] [ 5.88117421e-25 1.64442809e-24 -9.06906748e-10] [-5.88124117e-25 -1.64442435e-24 9.06906748e-10] [ 5.88115909e-25 1.64442809e-24 -9.06906748e-10] [-5.88123793e-25 -1.64442285e-24 9.06906748e-10] [ 5.88121957e-25 1.64442360e-24 -9.06906748e-10] [-5.88122389e-25 -1.64442435e-24 9.06906748e-10]] stress = [-2.68524204e-11 -2.68524204e-11 2.48451819e-10 6.50255504e-25 2.25098324e-25 -2.79250683e-27] energy per atom = -18.551320586892224 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0