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 12:18:57 -436.925690 10.998260 BFGS: 1 12:18:57 -449.323127 8.208728 BFGS: 2 12:18:58 -451.219461 7.643632 BFGS: 3 12:18:59 -452.611972 7.304029 BFGS: 4 12:18:59 -453.826519 7.033525 BFGS: 5 12:19:00 -454.961612 6.829344 BFGS: 6 12:19:01 -456.052192 6.673862 BFGS: 7 12:19:01 -457.093645 6.528176 BFGS: 8 12:19:02 -458.102660 6.438714 BFGS: 9 12:19:02 -459.077538 6.350403 BFGS: 10 12:19:03 -460.022290 6.282708 BFGS: 11 12:19:04 -460.938393 6.217330 BFGS: 12 12:19:04 -461.825492 6.158630 BFGS: 13 12:19:05 -462.681878 6.102299 BFGS: 14 12:19:05 -463.507735 6.046254 BFGS: 15 12:19:06 -464.303504 5.990412 BFGS: 16 12:19:07 -465.070025 5.932541 BFGS: 17 12:19:07 -465.807721 5.876226 BFGS: 18 12:19:08 -466.516780 5.812707 BFGS: 19 12:19:08 -467.198131 5.744634 BFGS: 20 12:19:09 -467.852716 5.673791 BFGS: 21 12:19:10 -468.481323 5.599071 BFGS: 22 12:19:10 -469.084910 5.521456 BFGS: 23 12:19:11 -469.664647 5.440964 BFGS: 24 12:19:12 -470.221065 5.356563 BFGS: 25 12:19:12 -470.755581 5.277088 BFGS: 26 12:19:13 -471.270894 5.186642 BFGS: 27 12:19:13 -471.767105 5.101849 BFGS: 28 12:19:14 -472.244949 5.007371 BFGS: 29 12:19:15 -472.706392 4.915253 BFGS: 30 12:19:15 -473.153479 4.824423 BFGS: 31 12:19:16 -473.588920 4.732260 BFGS: 32 12:19:17 -474.015269 4.631685 BFGS: 33 12:19:17 -474.436857 4.548721 BFGS: 34 12:19:18 -474.856993 4.449069 BFGS: 35 12:19:18 -475.279701 4.354672 BFGS: 36 12:19:19 -475.706448 4.261144 BFGS: 37 12:19:20 -476.120209 4.150555 BFGS: 38 12:19:20 -476.495155 4.055479 BFGS: 39 12:19:21 -476.832569 3.943815 BFGS: 40 12:19:21 -477.151454 3.832808 BFGS: 41 12:19:22 -477.458722 3.724205 BFGS: 42 12:19:23 -477.755007 3.606279 BFGS: 43 12:19:24 -478.044656 3.492569 BFGS: 44 12:19:24 -478.326234 3.374933 BFGS: 45 12:19:25 -478.601583 3.262705 BFGS: 46 12:19:26 -478.870211 3.147675 BFGS: 47 12:19:27 -479.134179 3.038788 BFGS: 48 12:19:28 -479.392012 2.928852 BFGS: 49 12:19:28 -479.645940 2.895813 BFGS: 50 12:19:29 -479.894054 3.012651 BFGS: 51 12:19:30 -480.138734 3.130058 BFGS: 52 12:19:31 -480.378707 3.244984 BFGS: 53 12:19:32 -480.616587 3.358448 BFGS: 54 12:19:33 -480.857551 3.474269 BFGS: 55 12:19:34 -481.167270 3.649560 BFGS: 56 12:19:34 -481.422054 3.790375 BFGS: 57 12:19:35 -481.710081 3.935072 BFGS: 58 12:19:36 -482.106534 4.176962 BFGS: 59 12:19:37 -482.499069 4.388897 BFGS: 60 12:19:38 -482.848648 4.588573 BFGS: 61 12:19:39 -484.148989 4.919257 BFGS: 62 12:19:40 -485.348772 5.203488 BFGS: 63 12:19:40 -486.534196 5.315276 BFGS: 64 12:19:41 -487.678938 5.317147 BFGS: 65 12:19:42 -488.745882 5.245709 BFGS: 66 12:19:43 -489.716908 6.110944 BFGS: 67 12:19:43 -490.588276 6.895929 BFGS: 68 12:19:44 -491.371090 7.615119 BFGS: 69 12:19:45 -492.065534 8.258127 BFGS: 70 12:19:46 -492.687053 8.841877 BFGS: 71 12:19:47 -493.250087 9.367986 BFGS: 72 12:19:47 -493.768046 9.846562 BFGS: 73 12:19:48 -494.252029 10.282653 BFGS: 74 12:19:49 -494.711098 10.683035 BFGS: 75 12:19:50 -495.152336 11.052524 BFGS: 76 12:19:51 -495.581241 11.395830 BFGS: 77 12:19:52 -496.002213 11.716273 BFGS: 78 12:19:52 -496.416401 12.018505 BFGS: 79 12:19:53 -496.828951 12.305585 BFGS: 80 12:19:54 -497.241570 12.581487 BFGS: 81 12:19:55 -497.655135 12.841384 BFGS: 82 12:19:56 -498.070733 13.092328 BFGS: 83 12:19:56 -498.489033 13.333359 BFGS: 84 12:19:57 -498.910644 13.566670 BFGS: 85 12:19:58 -499.335980 13.792782 BFGS: 86 12:19:59 -499.765358 14.012760 BFGS: 87 12:20:00 -500.198988 14.227262 BFGS: 88 12:20:01 -500.636994 14.436982 BFGS: 89 12:20:02 -501.079416 14.642490 BFGS: 90 12:20:03 -501.526209 14.844326 BFGS: 91 12:20:04 -501.977209 15.043010 BFGS: 92 12:20:04 -502.432056 15.239135 BFGS: 93 12:20:05 -502.889808 15.435900 BFGS: 94 12:20:06 -503.353346 15.625185 BFGS: 95 12:20:07 -503.824883 15.810572 BFGS: 96 12:20:08 -504.307037 15.989877 BFGS: 97 12:20:09 -504.802072 16.161749 BFGS: 98 12:20:10 -505.312196 16.324991 BFGS: 99 12:20:11 -505.839864 16.478420 BFGS: 100 12:20:11 -506.385657 16.620762 BFGS: 101 12:20:12 -506.950913 16.751347 BFGS: 102 12:20:13 -507.536818 16.869251 BFGS: 103 12:20:14 -508.144931 16.976055 BFGS: 104 12:20:15 -508.775195 17.066158 BFGS: 105 12:20:16 -509.428089 17.142315 BFGS: 106 12:20:16 -510.103888 17.203590 BFGS: 107 12:20:17 -510.802736 17.250068 BFGS: 108 12:20:18 -511.524591 17.281648 BFGS: 109 12:20:19 -512.269629 17.288644 BFGS: 110 12:20:20 -513.041393 17.291269 BFGS: 111 12:20:21 -513.836927 17.273597 BFGS: 112 12:20:21 -514.652583 17.243684 BFGS: 113 12:20:22 -515.487958 17.202831 BFGS: 114 12:20:23 -516.342198 17.149486 BFGS: 115 12:20:24 -517.214617 17.084807 BFGS: 116 12:20:25 -518.104285 17.009327 BFGS: 117 12:20:26 -519.010490 16.924564 BFGS: 118 12:20:27 -519.932636 16.831573 BFGS: 119 12:20:28 -520.868348 16.732623 BFGS: 120 12:20:29 -521.820869 16.623105 BFGS: 121 12:20:29 -522.785053 16.505166 BFGS: 122 12:20:30 -523.759330 16.378947 BFGS: 123 12:20:31 -524.741930 16.250624 BFGS: 124 12:20:32 -525.731767 16.119087 BFGS: 125 12:20:33 -526.727486 15.984887 BFGS: 126 12:20:33 -527.727637 15.848859 BFGS: 127 12:20:34 -528.730738 15.711894 BFGS: 128 12:20:35 -529.735279 15.574894 BFGS: 129 12:20:36 -530.739738 15.438757 BFGS: 130 12:20:37 -531.742580 15.304375 BFGS: 131 12:20:38 -532.742266 15.172634 BFGS: 132 12:20:38 -533.737263 15.044416 BFGS: 133 12:20:39 -534.726047 14.920596 BFGS: 134 12:20:40 -535.707119 14.802045 BFGS: 135 12:20:41 -536.679311 14.707173 BFGS: 136 12:20:41 -537.643053 14.807104 BFGS: 137 12:20:42 -538.594765 14.900789 BFGS: 138 12:20:43 -539.533345 14.991804 BFGS: 139 12:20:44 -540.459110 15.072810 BFGS: 140 12:20:45 -541.369020 15.146768 BFGS: 141 12:20:45 -542.262387 15.213557 BFGS: 142 12:20:46 -543.139128 15.265819 BFGS: 143 12:20:47 -544.002270 15.319654 BFGS: 144 12:20:48 -544.851721 15.366277 BFGS: 145 12:20:49 -545.687647 15.406508 BFGS: 146 12:20:49 -546.511506 15.440667 BFGS: 147 12:20:50 -547.326944 15.469595 BFGS: 148 12:20:51 -548.137826 15.494119 BFGS: 149 12:20:52 -548.947975 15.515022 BFGS: 150 12:20:53 -549.761013 15.533648 BFGS: 151 12:20:54 -550.583482 15.550145 BFGS: 152 12:20:55 -551.413318 15.564321 BFGS: 153 12:20:56 -552.253189 15.576662 BFGS: 154 12:20:56 -553.105159 15.587468 BFGS: 155 12:20:57 -553.970881 15.596930 BFGS: 156 12:20:58 -554.851720 15.605164 BFGS: 157 12:20:59 -555.748844 15.612233 BFGS: 158 12:21:00 -556.663274 15.618161 BFGS: 159 12:21:01 -557.595931 15.622946 BFGS: 160 12:21:02 -558.547658 15.626562 BFGS: 161 12:21:03 -559.519236 15.628970 BFGS: 162 12:21:04 -560.511392 15.630114 BFGS: 163 12:21:05 -561.524799 15.629924 BFGS: 164 12:21:06 -562.560177 15.630433 BFGS: 165 12:21:07 -563.619652 15.627696 BFGS: 166 12:21:08 -564.701469 15.623209 BFGS: 167 12:21:08 -565.806301 15.616900 BFGS: 168 12:21:09 -566.934605 15.608686 BFGS: 169 12:21:10 -568.086913 15.603867 BFGS: 170 12:21:11 -569.265892 15.592956 BFGS: 171 12:21:12 -570.466328 15.578897 BFGS: 172 12:21:13 -571.689169 15.595800 BFGS: 173 12:21:14 -572.933206 15.632575 BFGS: 174 12:21:15 -574.199855 15.659830 BFGS: 175 12:21:16 -575.487284 15.676825 BFGS: 176 12:21:17 -576.793607 15.682447 BFGS: 177 12:21:18 -578.116649 15.675430 BFGS: 178 12:21:19 -579.453845 15.654467 BFGS: 179 12:21:20 -580.802198 15.618274 BFGS: 180 12:21:21 -582.158283 15.565658 BFGS: 181 12:21:22 -583.518286 15.495585 BFGS: 182 12:21:23 -584.878038 15.407247 BFGS: 183 12:21:24 -586.232802 15.300038 BFGS: 184 12:21:25 -587.585992 15.176162 BFGS: 185 12:21:26 -588.939281 15.077502 BFGS: 186 12:21:27 -590.289279 15.019711 BFGS: 187 12:21:27 -591.639900 14.960849 BFGS: 188 12:21:28 -592.988005 14.900088 BFGS: 189 12:21:29 -594.331508 14.837110 BFGS: 190 12:21:30 -595.668647 14.771726 BFGS: 191 12:21:31 -596.997819 14.703780 BFGS: 192 12:21:32 -598.317573 14.633123 BFGS: 193 12:21:33 -599.626640 14.559624 BFGS: 194 12:21:34 -600.923967 14.483167 BFGS: 195 12:21:35 -602.208744 14.403667 BFGS: 196 12:21:36 -603.480406 14.321066 BFGS: 197 12:21:36 -604.738638 14.236033 BFGS: 198 12:21:37 -605.983351 14.322668 BFGS: 199 12:21:38 -607.214887 14.419778 BFGS: 200 12:21:39 -608.436968 14.514364 BFGS: 201 12:21:40 -609.640350 14.605701 BFGS: 202 12:21:40 -610.833601 14.702453 BFGS: 203 12:21:41 -612.014533 14.814437 BFGS: 204 12:21:42 -613.185989 14.920045 BFGS: 205 12:21:43 -614.344678 15.027576 BFGS: 206 12:21:44 -615.494428 15.141161 BFGS: 207 12:21:44 -616.633434 15.258590 BFGS: 208 12:21:45 -617.763661 15.382015 BFGS: 209 12:21:46 -618.884718 15.526288 BFGS: 210 12:21:47 -619.997933 15.664254 BFGS: 211 12:21:48 -621.100736 15.805124 BFGS: 212 12:21:49 -622.196729 15.966421 BFGS: 213 12:21:49 -623.283761 16.131948 BFGS: 214 12:21:50 -624.360864 16.290743 BFGS: 215 12:21:51 -625.431561 16.457767 BFGS: 216 12:21:52 -626.490801 16.626428 BFGS: 217 12:21:53 -627.545814 16.806519 BFGS: 218 12:21:54 -628.586033 16.983473 BFGS: 219 12:21:54 -629.627989 17.180117 BFGS: 220 12:21:55 -630.645652 17.359556 BFGS: 221 12:21:56 -631.680048 17.580023 BFGS: 222 12:21:57 -632.672598 17.756509 BFGS: 223 12:21:58 -633.692859 17.989694 BFGS: 224 12:21:59 -634.677052 18.185333 BFGS: 225 12:22:00 -635.672834 18.413361 BFGS: 226 12:22:01 -636.651060 18.629295 BFGS: 227 12:22:02 -637.630345 18.880516 BFGS: 228 12:22:03 -638.599211 19.111312 BFGS: 229 12:22:04 -639.565511 19.349326 BFGS: 230 12:22:05 -640.525587 19.588072 BFGS: 231 12:22:06 -641.482796 19.831885 BFGS: 232 12:22:07 -642.435370 20.077056 BFGS: 233 12:22:08 -643.385486 20.326030 BFGS: 234 12:22:09 -644.332188 20.586239 BFGS: 235 12:22:10 -645.275700 20.837379 BFGS: 236 12:22:11 -646.217996 21.091506 BFGS: 237 12:22:12 -647.158010 21.345907 BFGS: 238 12:22:13 -648.097520 21.602377 BFGS: 239 12:22:14 -649.035450 21.858280 BFGS: 240 12:22:15 -649.973619 22.115497 BFGS: 241 12:22:16 -650.910777 22.374150 BFGS: 242 12:22:17 -651.848860 22.630286 BFGS: 243 12:22:18 -652.786594 22.884071 BFGS: 244 12:22:19 -653.725960 23.137508 BFGS: 245 12:22:20 -654.665492 23.397084 BFGS: 246 12:22:21 -655.606893 23.645604 BFGS: 247 12:22:22 -656.547831 23.906785 BFGS: 248 12:22:23 -657.492110 24.147962 BFGS: 249 12:22:24 -658.437383 24.400089 BFGS: 250 12:22:25 -659.386688 24.631049 BFGS: 251 12:22:26 -660.336713 24.863724 BFGS: 252 12:22:27 -661.294010 25.080894 BFGS: 253 12:22:28 -662.249761 25.281099 BFGS: 254 12:22:29 -663.217327 25.772464 BFGS: 255 12:22:30 -664.183617 26.488809 BFGS: 256 12:22:31 -665.162901 27.152417 BFGS: 257 12:22:32 -666.143139 27.880920 BFGS: 258 12:22:33 -667.136590 28.569751 BFGS: 259 12:22:34 -668.134104 29.312842 BFGS: 260 12:22:35 -669.144663 30.027587 BFGS: 261 12:22:36 -670.162034 30.792548 BFGS: 262 12:22:37 -671.193449 31.542591 BFGS: 263 12:22:38 -672.232105 32.320544 BFGS: 264 12:22:39 -673.280700 33.109235 BFGS: 265 12:22:40 -674.339997 33.916946 BFGS: 266 12:22:41 -675.409233 34.737694 BFGS: 267 12:22:42 -676.485072 35.579463 BFGS: 268 12:22:43 -677.564764 36.435011 BFGS: 269 12:22:44 -678.642909 37.313072 BFGS: 270 12:22:45 -679.715668 38.203202 BFGS: 271 12:22:46 -680.777198 39.115681 BFGS: 272 12:22:47 -681.825755 40.033762 BFGS: 273 12:22:48 -682.858035 40.967131 BFGS: 274 12:22:49 -683.874223 41.910593 BFGS: 275 12:22:50 -684.880004 42.839357 BFGS: 276 12:22:51 -685.877536 43.786054 BFGS: 277 12:22:52 -686.876692 44.689202 BFGS: 278 12:22:53 -687.879098 45.616512 BFGS: 279 12:22:54 -688.898012 46.466974 BFGS: 280 12:22:55 -689.926755 47.376885 BFGS: 281 12:22:56 -690.983273 48.146270 BFGS: 282 12:22:56 -692.046805 49.059257 BFGS: 283 12:22:57 -693.147551 49.716043 BFGS: 284 12:22:58 -694.244408 50.645199 BFGS: 285 12:22:59 -695.383162 51.223530 BFGS: 286 12:23:00 -696.516071 52.082864 BFGS: 287 12:23:01 -697.683442 52.673339 BFGS: 288 12:23:02 -698.853815 53.406349 BFGS: 289 12:23:03 -700.046890 53.995282 BFGS: 290 12:23:04 -701.247167 54.633501 BFGS: 291 12:23:05 -702.463277 55.175253 BFGS: 292 12:23:06 -703.685852 55.728021 BFGS: 293 12:23:07 -704.916173 56.215870 BFGS: 294 12:23:08 -706.154002 56.672799 BFGS: 295 12:23:09 -707.397306 57.079807 BFGS: 296 12:23:10 -708.645716 57.435260 BFGS: 297 12:23:11 -709.900475 57.733863 BFGS: 298 12:23:12 -711.162125 57.972787 BFGS: 299 12:23:13 -712.429514 58.148041 BFGS: 300 12:23:14 -713.699927 58.264407 BFGS: 301 12:23:15 -714.983053 58.299801 BFGS: 302 12:23:16 -716.280460 58.262412 BFGS: 303 12:23:17 -717.595620 58.137592 BFGS: 304 12:23:18 -718.931155 57.925771 BFGS: 305 12:23:19 -720.290077 57.628058 BFGS: 306 12:23:20 -721.676468 57.239047 BFGS: 307 12:23:21 -723.093615 56.756434 BFGS: 308 12:23:22 -724.544464 56.178035 BFGS: 309 12:23:23 -726.030683 55.510213 BFGS: 310 12:23:24 -727.555275 54.745862 BFGS: 311 12:23:26 -729.118964 53.892847 BFGS: 312 12:23:27 -730.722440 52.948731 BFGS: 313 12:23:28 -732.365408 51.917772 BFGS: 314 12:23:29 -734.041779 50.815154 BFGS: 315 12:23:30 -735.755358 49.623926 BFGS: 316 12:23:31 -737.499893 48.363536 BFGS: 317 12:23:32 -739.274835 47.027565 BFGS: 318 12:23:33 -741.075785 45.622998 BFGS: 319 12:23:34 -742.898436 44.149724 BFGS: 320 12:23:35 -744.737835 42.611233 BFGS: 321 12:23:36 -746.588991 41.007737 BFGS: 322 12:23:37 -748.446941 39.340093 BFGS: 323 12:23:38 -750.302406 37.612013 BFGS: 324 12:23:39 -752.149014 35.824655 BFGS: 325 12:23:40 -753.987312 33.965371 BFGS: 326 12:23:41 -755.811777 32.031319 BFGS: 327 12:23:43 -757.612104 30.020100 BFGS: 328 12:23:44 -759.387235 27.920614 BFGS: 329 12:23:45 -761.131043 25.717391 BFGS: 330 12:23:46 -762.836412 23.395895 BFGS: 331 12:23:47 -764.495410 20.933257 BFGS: 332 12:23:48 -766.098454 18.297782 BFGS: 333 12:23:49 -767.633349 15.440564 BFGS: 334 12:23:50 -769.083192 12.279447 BFGS: 335 12:23:52 -770.421299 8.651323 BFGS: 336 12:23:53 -771.590749 5.271754 BFGS: 337 12:23:54 -772.199970 4.223705 BFGS: 338 12:23:56 -772.410864 3.932075 BFGS: 339 12:23:57 -772.650242 3.848200 BFGS: 340 12:23:58 -772.829779 4.058229 BFGS: 341 12:23:59 -772.968224 4.244194 BFGS: 342 12:24:00 -773.075461 4.411633 BFGS: 343 12:24:01 -773.160127 4.566585 BFGS: 344 12:24:03 -773.230547 4.711169 BFGS: 345 12:24:04 -773.294631 4.852299 BFGS: 346 12:24:05 -773.360591 4.997518 BFGS: 347 12:24:06 -773.437869 5.153353 BFGS: 348 12:24:07 -773.537495 5.311463 BFGS: 349 12:24:08 -773.627217 5.337721 BFGS: 350 12:24:09 -773.722068 5.259447 BFGS: 351 12:24:10 -773.774198 5.152911 BFGS: 352 12:24:11 -773.832310 5.016074 BFGS: 353 12:24:13 -773.852883 5.030406 BFGS: 354 12:24:14 -773.897766 5.151028 BFGS: 355 12:24:15 -773.916051 5.227456 BFGS: 356 12:24:16 -773.929497 5.301946 BFGS: 357 12:24:17 -773.933756 5.318336 BFGS: 358 12:24:18 -773.936978 5.336863 BFGS: 359 12:24:20 -773.938291 5.340047 BFGS: 360 12:24:21 -773.947105 5.350716 BFGS: 361 12:24:22 -773.964067 5.358018 BFGS: 362 12:24:23 -774.012815 5.356337 BFGS: 363 12:24:24 -774.130978 5.311240 BFGS: 364 12:24:25 -774.306759 5.229999 BFGS: 365 12:24:27 -774.531636 5.106703 BFGS: 366 12:24:28 -774.789307 4.962294 BFGS: 367 12:24:29 -775.074920 4.788545 BFGS: 368 12:24:30 -775.383700 4.598201 BFGS: 369 12:24:32 -775.708913 4.391963 BFGS: 370 12:24:33 -776.046597 4.158695 BFGS: 371 12:24:34 -776.394375 3.905875 BFGS: 372 12:24:36 -776.746701 3.635219 BFGS: 373 12:24:37 -777.098096 3.347291 BFGS: 374 12:24:38 -777.442841 3.042335 BFGS: 375 12:24:39 -777.774837 2.720431 BFGS: 376 12:24:41 -778.087596 2.439854 BFGS: 377 12:24:42 -778.374271 2.184739 BFGS: 378 12:24:43 -778.627713 1.885227 BFGS: 379 12:24:45 -778.840508 1.538745 BFGS: 380 12:24:46 -779.004961 1.140887 BFGS: 381 12:24:47 -779.113115 0.682779 BFGS: 382 12:24:49 -779.154965 0.147627 BFGS: 383 12:24:50 -779.155283 0.078095 BFGS: 384 12:24:51 -779.155445 0.011460 BFGS: 385 12:24:52 -779.155463 0.004863 BFGS: 386 12:24:54 -779.155464 0.003386 BFGS: 387 12:24:55 -779.155465 0.000259 BFGS: 388 12:24:56 -779.155465 0.000149 BFGS: 389 12:24:57 -779.155465 0.000050 BFGS: 390 12:24:59 -779.155465 0.000018 BFGS: 391 12:25:00 -779.155465 0.000002 BFGS: 392 12:25:01 -779.155465 0.000000 BFGS: 393 12:25:02 -779.155465 0.000000 BFGS: 394 12:25:03 -779.155465 0.000000 Minimization converged after 394 steps. Maximum force component: 3.2445676136041455e-09 eV/Angstrom Maximum stress component: 8.238047051339513e-11 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 = [[0.11037272 0.88962728 0.58927727] [0.11037272 0.22074545 0.58927727] [0.77925455 0.88962728 0.58927727] [0.88962728 0.11037272 0.41072273] [0.22074545 0.11037272 0.41072273] [0.88962728 0.77925455 0.41072273] [0.77703939 0.22296061 0.9226106 ] [0.77703939 0.55407878 0.9226106 ] [0.44592122 0.22296061 0.9226106 ] [0.55629394 0.44370606 0.74405607] [0.88741211 0.44370606 0.74405607] [0.55629394 0.11258789 0.74405607] [0.44370606 0.55629394 0.25594393] [0.44370606 0.88741211 0.25594393] [0.11258789 0.55629394 0.25594393] [0.22296061 0.77703939 0.0773894 ] [0.55407878 0.77703939 0.0773894 ] [0.22296061 0.44592122 0.0773894 ] [0.10871452 0.89128548 0.910925 ] [0.10871452 0.21742904 0.910925 ] [0.78257096 0.89128548 0.910925 ] [0.89128548 0.10871452 0.089075 ] [0.21742904 0.10871452 0.089075 ] [0.89128548 0.78257096 0.089075 ] [0.77538119 0.22461881 0.24425833] [0.77538119 0.55076237 0.24425833] [0.44923763 0.22461881 0.24425833] [0.55795215 0.44204785 0.42240833] [0.8840957 0.44204785 0.42240833] [0.55795215 0.1159043 0.42240833] [0.44204785 0.55795215 0.57759167] [0.44204785 0.8840957 0.57759167] [0.1159043 0.55795215 0.57759167] [0.22461881 0.77538119 0.75574167] [0.55076237 0.77538119 0.75574167] [0.22461881 0.44923763 0.75574167] [1. 1. 0.24965391] [1. 1. 0.75034609] [0.66666667 0.33333333 0.58298724] [0.66666667 0.33333333 0.08367942] [0.33333333 0.66666667 0.91632058] [0.33333333 0.66666667 0.41701276]] cellpar = Cell([[4.928485587944919, 2.1346952495746423e-17, -2.37370190504236e-15], [-2.4642427939724594, 4.2681937213457495, -4.7280305862288366e-15], [-4.976793689326691e-15, -1.3915727760673157e-14, 7.672503076389066]]) forces = [[ 2.80987798e-09 -1.62228381e-09 -1.28872723e-10] [ 1.36754308e-25 3.24456761e-09 -1.28872723e-10] [-2.80987798e-09 -1.62228381e-09 -1.28872723e-10] [-2.80987798e-09 1.62228381e-09 1.28872723e-10] [ 2.80987798e-09 1.62228381e-09 1.28872723e-10] [-1.36754308e-25 -3.24456761e-09 1.28872723e-10] [ 2.80987798e-09 -1.62228381e-09 -1.28872723e-10] [ 6.46347774e-25 3.24456761e-09 -1.28872723e-10] [-2.80987798e-09 -1.62228381e-09 -1.28872723e-10] [-2.80987798e-09 1.62228381e-09 1.28872723e-10] [ 2.80987798e-09 1.62228381e-09 1.28872723e-10] [-3.91551041e-25 -3.24456761e-09 1.28872723e-10] [ 2.80987798e-09 -1.62228381e-09 -1.28872723e-10] [ 6.46347774e-25 3.24456761e-09 -1.28872723e-10] [-2.80987798e-09 -1.62228381e-09 -1.28872723e-10] [-2.80987798e-09 1.62228381e-09 1.28872723e-10] [ 2.80987798e-09 1.62228381e-09 1.28872723e-10] [-6.46347774e-25 -3.24456761e-09 1.28872723e-10] [ 2.15262443e-09 -1.24281829e-09 1.49347657e-09] [-3.97776503e-25 2.48563659e-09 1.49347657e-09] [-2.15262443e-09 -1.24281829e-09 1.49347657e-09] [-2.15262443e-09 1.24281829e-09 -1.49347657e-09] [ 2.15262443e-09 1.24281829e-09 -1.49347657e-09] [ 1.27295870e-24 -2.48563659e-09 -1.49347657e-09] [ 2.15262443e-09 -1.24281829e-09 1.49347657e-09] [-1.06616354e-24 2.48563659e-09 1.49347657e-09] [-2.15262443e-09 -1.24281829e-09 1.49347657e-09] [-2.15262443e-09 1.24281829e-09 -1.49347657e-09] [ 2.15262443e-09 1.24281829e-09 -1.49347657e-09] [ 1.01816196e-24 -2.48563659e-09 -1.49347657e-09] [ 2.15262443e-09 -1.24281829e-09 1.49347657e-09] [-1.27295870e-24 2.48563659e-09 1.49347657e-09] [-2.15262443e-09 -1.24281829e-09 1.49347657e-09] [-2.15262443e-09 1.24281829e-09 -1.49347657e-09] [ 2.15262443e-09 1.24281829e-09 -1.49347657e-09] [ 6.52573236e-25 -2.48563659e-09 -1.49347657e-09] [ 5.62641301e-25 1.57321342e-24 -8.67403697e-10] [-5.62642458e-25 -1.57322539e-24 8.67403697e-10] [ 5.62638138e-25 1.57321492e-24 -8.67403697e-10] [-5.62646778e-25 -1.57322839e-24 8.67403697e-10] [ 5.62650234e-25 1.57322090e-24 -8.67403697e-10] [-5.62640730e-25 -1.57322839e-24 8.67403697e-10]] stress = [8.23804705e-11 8.23804705e-11 4.96743251e-13 1.50812742e-25 5.39219323e-26 9.13682894e-27] energy per atom = -18.551320586891762 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0