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 16:59:58 -436.925690 10.9983 BFGS: 1 16:59:59 -449.323127 8.2087 BFGS: 2 16:59:59 -451.219461 7.6436 BFGS: 3 16:59:59 -452.611972 7.3040 BFGS: 4 16:59:59 -453.826519 7.0335 BFGS: 5 17:00:00 -454.961612 6.8293 BFGS: 6 17:00:00 -456.052192 6.6739 BFGS: 7 17:00:00 -457.093645 6.5282 BFGS: 8 17:00:00 -458.102660 6.4387 BFGS: 9 17:00:01 -459.077538 6.3504 BFGS: 10 17:00:01 -460.022290 6.2827 BFGS: 11 17:00:01 -460.938393 6.2173 BFGS: 12 17:00:01 -461.825492 6.1586 BFGS: 13 17:00:01 -462.681878 6.1023 BFGS: 14 17:00:01 -463.507735 6.0463 BFGS: 15 17:00:01 -464.303504 5.9904 BFGS: 16 17:00:01 -465.070025 5.9325 BFGS: 17 17:00:01 -465.807721 5.8762 BFGS: 18 17:00:01 -466.516780 5.8127 BFGS: 19 17:00:01 -467.198131 5.7446 BFGS: 20 17:00:02 -467.852716 5.6738 BFGS: 21 17:00:02 -468.481323 5.5991 BFGS: 22 17:00:02 -469.084910 5.5215 BFGS: 23 17:00:02 -469.664647 5.4410 BFGS: 24 17:00:02 -470.221065 5.3566 BFGS: 25 17:00:03 -470.755581 5.2771 BFGS: 26 17:00:03 -471.270894 5.1866 BFGS: 27 17:00:03 -471.767105 5.1018 BFGS: 28 17:00:03 -472.244949 5.0074 BFGS: 29 17:00:04 -472.706392 4.9153 BFGS: 30 17:00:04 -473.153479 4.8244 BFGS: 31 17:00:05 -473.588920 4.7323 BFGS: 32 17:00:05 -474.015269 4.6317 BFGS: 33 17:00:05 -474.436857 4.5487 BFGS: 34 17:00:05 -474.856993 4.4491 BFGS: 35 17:00:06 -475.279701 4.3547 BFGS: 36 17:00:06 -475.706448 4.2611 BFGS: 37 17:00:06 -476.120209 4.1506 BFGS: 38 17:00:06 -476.495155 4.0555 BFGS: 39 17:00:07 -476.832569 3.9438 BFGS: 40 17:00:07 -477.151454 3.8328 BFGS: 41 17:00:07 -477.458722 3.7242 BFGS: 42 17:00:07 -477.755007 3.6063 BFGS: 43 17:00:07 -478.044656 3.4926 BFGS: 44 17:00:07 -478.326234 3.3749 BFGS: 45 17:00:07 -478.601583 3.2627 BFGS: 46 17:00:07 -478.870211 3.1477 BFGS: 47 17:00:07 -479.134179 3.0388 BFGS: 48 17:00:08 -479.392012 2.9289 BFGS: 49 17:00:08 -479.645940 2.8958 BFGS: 50 17:00:08 -479.894054 3.0127 BFGS: 51 17:00:08 -480.138734 3.1301 BFGS: 52 17:00:08 -480.378707 3.2450 BFGS: 53 17:00:08 -480.616587 3.3584 BFGS: 54 17:00:08 -480.857551 3.4743 BFGS: 55 17:00:08 -481.167270 3.6496 BFGS: 56 17:00:08 -481.422054 3.7904 BFGS: 57 17:00:08 -481.710081 3.9351 BFGS: 58 17:00:08 -482.106534 4.1770 BFGS: 59 17:00:09 -482.499069 4.3889 BFGS: 60 17:00:09 -482.848648 4.5886 BFGS: 61 17:00:09 -484.148989 4.9193 BFGS: 62 17:00:09 -485.348772 5.2035 BFGS: 63 17:00:09 -486.534196 5.3153 BFGS: 64 17:00:09 -487.678938 5.3171 BFGS: 65 17:00:09 -488.745882 5.2457 BFGS: 66 17:00:10 -489.716908 6.1109 BFGS: 67 17:00:10 -490.588276 6.8959 BFGS: 68 17:00:10 -491.371090 7.6151 BFGS: 69 17:00:11 -492.065534 8.2581 BFGS: 70 17:00:11 -492.687053 8.8419 BFGS: 71 17:00:11 -493.250087 9.3680 BFGS: 72 17:00:12 -493.768046 9.8466 BFGS: 73 17:00:12 -494.252029 10.2827 BFGS: 74 17:00:13 -494.711098 10.6830 BFGS: 75 17:00:13 -495.152336 11.0525 BFGS: 76 17:00:13 -495.581241 11.3958 BFGS: 77 17:00:14 -496.002213 11.7163 BFGS: 78 17:00:14 -496.416401 12.0185 BFGS: 79 17:00:14 -496.828951 12.3056 BFGS: 80 17:00:15 -497.241570 12.5815 BFGS: 81 17:00:15 -497.655135 12.8414 BFGS: 82 17:00:15 -498.070733 13.0923 BFGS: 83 17:00:16 -498.489033 13.3334 BFGS: 84 17:00:16 -498.910644 13.5667 BFGS: 85 17:00:16 -499.335980 13.7928 BFGS: 86 17:00:17 -499.765358 14.0128 BFGS: 87 17:00:17 -500.198988 14.2273 BFGS: 88 17:00:17 -500.636994 14.4370 BFGS: 89 17:00:17 -501.079416 14.6425 BFGS: 90 17:00:18 -501.526209 14.8443 BFGS: 91 17:00:18 -501.977209 15.0430 BFGS: 92 17:00:18 -502.432056 15.2391 BFGS: 93 17:00:19 -502.889808 15.4359 BFGS: 94 17:00:19 -503.353346 15.6252 BFGS: 95 17:00:19 -503.824883 15.8106 BFGS: 96 17:00:20 -504.307037 15.9899 BFGS: 97 17:00:20 -504.802072 16.1617 BFGS: 98 17:00:20 -505.312196 16.3250 BFGS: 99 17:00:20 -505.839864 16.4784 BFGS: 100 17:00:21 -506.385657 16.6208 BFGS: 101 17:00:21 -506.950913 16.7513 BFGS: 102 17:00:21 -507.536818 16.8693 BFGS: 103 17:00:22 -508.144931 16.9761 BFGS: 104 17:00:22 -508.775195 17.0662 BFGS: 105 17:00:22 -509.428089 17.1423 BFGS: 106 17:00:23 -510.103888 17.2036 BFGS: 107 17:00:23 -510.802736 17.2501 BFGS: 108 17:00:24 -511.524591 17.2816 BFGS: 109 17:00:24 -512.269629 17.2886 BFGS: 110 17:00:24 -513.041393 17.2913 BFGS: 111 17:00:25 -513.836927 17.2736 BFGS: 112 17:00:25 -514.652583 17.2437 BFGS: 113 17:00:25 -515.487958 17.2028 BFGS: 114 17:00:25 -516.342198 17.1495 BFGS: 115 17:00:25 -517.214617 17.0848 BFGS: 116 17:00:26 -518.104285 17.0093 BFGS: 117 17:00:26 -519.010490 16.9246 BFGS: 118 17:00:26 -519.932636 16.8316 BFGS: 119 17:00:26 -520.868348 16.7326 BFGS: 120 17:00:26 -521.820869 16.6231 BFGS: 121 17:00:27 -522.785053 16.5052 BFGS: 122 17:00:27 -523.759330 16.3789 BFGS: 123 17:00:27 -524.741930 16.2506 BFGS: 124 17:00:28 -525.731767 16.1191 BFGS: 125 17:00:28 -526.727486 15.9849 BFGS: 126 17:00:28 -527.727637 15.8489 BFGS: 127 17:00:29 -528.730738 15.7119 BFGS: 128 17:00:29 -529.735279 15.5749 BFGS: 129 17:00:29 -530.739738 15.4388 BFGS: 130 17:00:30 -531.742580 15.3044 BFGS: 131 17:00:30 -532.742266 15.1726 BFGS: 132 17:00:30 -533.737263 15.0444 BFGS: 133 17:00:30 -534.726047 14.9206 BFGS: 134 17:00:31 -535.707119 14.8020 BFGS: 135 17:00:31 -536.679311 14.7072 BFGS: 136 17:00:31 -537.643053 14.8071 BFGS: 137 17:00:31 -538.594765 14.9008 BFGS: 138 17:00:31 -539.533345 14.9918 BFGS: 139 17:00:31 -540.459110 15.0728 BFGS: 140 17:00:32 -541.369020 15.1468 BFGS: 141 17:00:32 -542.262387 15.2136 BFGS: 142 17:00:32 -543.139128 15.2658 BFGS: 143 17:00:32 -544.002270 15.3197 BFGS: 144 17:00:33 -544.851721 15.3663 BFGS: 145 17:00:33 -545.687647 15.4065 BFGS: 146 17:00:33 -546.511506 15.4407 BFGS: 147 17:00:33 -547.326944 15.4696 BFGS: 148 17:00:33 -548.137826 15.4941 BFGS: 149 17:00:33 -548.947975 15.5150 BFGS: 150 17:00:34 -549.761013 15.5336 BFGS: 151 17:00:34 -550.583482 15.5501 BFGS: 152 17:00:35 -551.413318 15.5643 BFGS: 153 17:00:35 -552.253189 15.5767 BFGS: 154 17:00:35 -553.105159 15.5875 BFGS: 155 17:00:35 -553.970881 15.5969 BFGS: 156 17:00:36 -554.851720 15.6052 BFGS: 157 17:00:36 -555.748844 15.6122 BFGS: 158 17:00:36 -556.663274 15.6182 BFGS: 159 17:00:36 -557.595931 15.6229 BFGS: 160 17:00:36 -558.547658 15.6266 BFGS: 161 17:00:37 -559.519236 15.6290 BFGS: 162 17:00:37 -560.511392 15.6301 BFGS: 163 17:00:37 -561.524799 15.6299 BFGS: 164 17:00:37 -562.560177 15.6304 BFGS: 165 17:00:38 -563.619652 15.6277 BFGS: 166 17:00:38 -564.701469 15.6232 BFGS: 167 17:00:38 -565.806301 15.6169 BFGS: 168 17:00:38 -566.934605 15.6087 BFGS: 169 17:00:39 -568.086913 15.6039 BFGS: 170 17:00:39 -569.265892 15.5930 BFGS: 171 17:00:39 -570.466328 15.5789 BFGS: 172 17:00:40 -571.689169 15.5958 BFGS: 173 17:00:40 -572.933206 15.6326 BFGS: 174 17:00:40 -574.199855 15.6598 BFGS: 175 17:00:41 -575.487284 15.6768 BFGS: 176 17:00:41 -576.793607 15.6824 BFGS: 177 17:00:42 -578.116649 15.6754 BFGS: 178 17:00:42 -579.453845 15.6545 BFGS: 179 17:00:42 -580.802198 15.6183 BFGS: 180 17:00:42 -582.158283 15.5657 BFGS: 181 17:00:43 -583.518286 15.4956 BFGS: 182 17:00:43 -584.878038 15.4072 BFGS: 183 17:00:43 -586.232802 15.3000 BFGS: 184 17:00:44 -587.585992 15.1762 BFGS: 185 17:00:44 -588.939281 15.0775 BFGS: 186 17:00:44 -590.289279 15.0197 BFGS: 187 17:00:45 -591.639900 14.9608 BFGS: 188 17:00:45 -592.988005 14.9001 BFGS: 189 17:00:45 -594.331508 14.8371 BFGS: 190 17:00:45 -595.668647 14.7717 BFGS: 191 17:00:46 -596.997819 14.7038 BFGS: 192 17:00:46 -598.317573 14.6331 BFGS: 193 17:00:46 -599.626640 14.5596 BFGS: 194 17:00:47 -600.923967 14.4832 BFGS: 195 17:00:47 -602.208744 14.4037 BFGS: 196 17:00:47 -603.480406 14.3211 BFGS: 197 17:00:48 -604.738638 14.2360 BFGS: 198 17:00:48 -605.983351 14.3227 BFGS: 199 17:00:48 -607.214887 14.4198 BFGS: 200 17:00:48 -608.436968 14.5144 BFGS: 201 17:00:49 -609.640350 14.6057 BFGS: 202 17:00:49 -610.833601 14.7025 BFGS: 203 17:00:50 -612.014533 14.8144 BFGS: 204 17:00:50 -613.185989 14.9200 BFGS: 205 17:00:50 -614.344678 15.0276 BFGS: 206 17:00:51 -615.494428 15.1412 BFGS: 207 17:00:51 -616.633434 15.2586 BFGS: 208 17:00:51 -617.763661 15.3820 BFGS: 209 17:00:52 -618.884718 15.5263 BFGS: 210 17:00:52 -619.997933 15.6643 BFGS: 211 17:00:53 -621.100736 15.8051 BFGS: 212 17:00:53 -622.196729 15.9664 BFGS: 213 17:00:54 -623.283761 16.1319 BFGS: 214 17:00:54 -624.360864 16.2907 BFGS: 215 17:00:54 -625.431561 16.4578 BFGS: 216 17:00:54 -626.490801 16.6264 BFGS: 217 17:00:55 -627.545814 16.8065 BFGS: 218 17:00:55 -628.586033 16.9835 BFGS: 219 17:00:55 -629.627989 17.1801 BFGS: 220 17:00:56 -630.645652 17.3596 BFGS: 221 17:00:56 -631.680048 17.5800 BFGS: 222 17:00:57 -632.672598 17.7565 BFGS: 223 17:00:57 -633.692859 17.9897 BFGS: 224 17:00:57 -634.677052 18.1853 BFGS: 225 17:00:58 -635.672834 18.4134 BFGS: 226 17:00:58 -636.651060 18.6293 BFGS: 227 17:00:59 -637.630345 18.8805 BFGS: 228 17:00:59 -638.599211 19.1113 BFGS: 229 17:00:59 -639.565511 19.3493 BFGS: 230 17:01:00 -640.525587 19.5881 BFGS: 231 17:01:00 -641.482796 19.8319 BFGS: 232 17:01:00 -642.435370 20.0771 BFGS: 233 17:01:01 -643.385486 20.3260 BFGS: 234 17:01:01 -644.332188 20.5862 BFGS: 235 17:01:01 -645.275700 20.8374 BFGS: 236 17:01:02 -646.217996 21.0915 BFGS: 237 17:01:02 -647.158010 21.3459 BFGS: 238 17:01:02 -648.097520 21.6024 BFGS: 239 17:01:02 -649.035450 21.8583 BFGS: 240 17:01:03 -649.973619 22.1155 BFGS: 241 17:01:03 -650.910777 22.3741 BFGS: 242 17:01:03 -651.848860 22.6303 BFGS: 243 17:01:04 -652.786594 22.8841 BFGS: 244 17:01:04 -653.725960 23.1375 BFGS: 245 17:01:04 -654.665492 23.3971 BFGS: 246 17:01:04 -655.606893 23.6456 BFGS: 247 17:01:05 -656.547831 23.9068 BFGS: 248 17:01:05 -657.492110 24.1480 BFGS: 249 17:01:05 -658.437383 24.4001 BFGS: 250 17:01:06 -659.386688 24.6310 BFGS: 251 17:01:06 -660.336713 24.8637 BFGS: 252 17:01:06 -661.294010 25.0809 BFGS: 253 17:01:07 -662.249761 25.2811 BFGS: 254 17:01:07 -663.217327 25.7725 BFGS: 255 17:01:07 -664.183617 26.4888 BFGS: 256 17:01:07 -665.162901 27.1524 BFGS: 257 17:01:08 -666.143139 27.8809 BFGS: 258 17:01:08 -667.136590 28.5698 BFGS: 259 17:01:08 -668.134104 29.3128 BFGS: 260 17:01:09 -669.144663 30.0276 BFGS: 261 17:01:09 -670.162034 30.7925 BFGS: 262 17:01:09 -671.193449 31.5426 BFGS: 263 17:01:10 -672.232105 32.3205 BFGS: 264 17:01:10 -673.280700 33.1092 BFGS: 265 17:01:11 -674.339997 33.9169 BFGS: 266 17:01:11 -675.409233 34.7377 BFGS: 267 17:01:11 -676.485072 35.5795 BFGS: 268 17:01:11 -677.564764 36.4350 BFGS: 269 17:01:12 -678.642909 37.3131 BFGS: 270 17:01:12 -679.715668 38.2032 BFGS: 271 17:01:13 -680.777198 39.1157 BFGS: 272 17:01:13 -681.825755 40.0338 BFGS: 273 17:01:14 -682.858035 40.9671 BFGS: 274 17:01:14 -683.874223 41.9106 BFGS: 275 17:01:14 -684.880004 42.8394 BFGS: 276 17:01:14 -685.877536 43.7861 BFGS: 277 17:01:15 -686.876692 44.6892 BFGS: 278 17:01:15 -687.879098 45.6165 BFGS: 279 17:01:15 -688.898012 46.4670 BFGS: 280 17:01:16 -689.926755 47.3769 BFGS: 281 17:01:16 -690.983273 48.1463 BFGS: 282 17:01:17 -692.046805 49.0593 BFGS: 283 17:01:17 -693.147551 49.7160 BFGS: 284 17:01:17 -694.244408 50.6452 BFGS: 285 17:01:18 -695.383162 51.2235 BFGS: 286 17:01:18 -696.516071 52.0829 BFGS: 287 17:01:18 -697.683442 52.6733 BFGS: 288 17:01:19 -698.853815 53.4063 BFGS: 289 17:01:19 -700.046890 53.9953 BFGS: 290 17:01:19 -701.247167 54.6335 BFGS: 291 17:01:20 -702.463277 55.1753 BFGS: 292 17:01:20 -703.685852 55.7280 BFGS: 293 17:01:20 -704.916173 56.2159 BFGS: 294 17:01:21 -706.154002 56.6728 BFGS: 295 17:01:21 -707.397306 57.0798 BFGS: 296 17:01:22 -708.645716 57.4353 BFGS: 297 17:01:22 -709.900475 57.7339 BFGS: 298 17:01:22 -711.162125 57.9728 BFGS: 299 17:01:23 -712.429514 58.1480 BFGS: 300 17:01:23 -713.699927 58.2644 BFGS: 301 17:01:24 -714.983053 58.2998 BFGS: 302 17:01:24 -716.280460 58.2624 BFGS: 303 17:01:24 -717.595620 58.1376 BFGS: 304 17:01:24 -718.931155 57.9258 BFGS: 305 17:01:25 -720.290077 57.6281 BFGS: 306 17:01:25 -721.676468 57.2390 BFGS: 307 17:01:25 -723.093615 56.7564 BFGS: 308 17:01:26 -724.544464 56.1780 BFGS: 309 17:01:26 -726.030683 55.5102 BFGS: 310 17:01:27 -727.555275 54.7459 BFGS: 311 17:01:27 -729.118964 53.8928 BFGS: 312 17:01:28 -730.722440 52.9487 BFGS: 313 17:01:28 -732.365408 51.9178 BFGS: 314 17:01:28 -734.041779 50.8152 BFGS: 315 17:01:29 -735.755358 49.6239 BFGS: 316 17:01:29 -737.499893 48.3635 BFGS: 317 17:01:29 -739.274835 47.0276 BFGS: 318 17:01:29 -741.075785 45.6230 BFGS: 319 17:01:29 -742.898436 44.1497 BFGS: 320 17:01:30 -744.737835 42.6112 BFGS: 321 17:01:30 -746.588991 41.0077 BFGS: 322 17:01:30 -748.446941 39.3401 BFGS: 323 17:01:31 -750.302406 37.6120 BFGS: 324 17:01:31 -752.149014 35.8247 BFGS: 325 17:01:31 -753.987312 33.9654 BFGS: 326 17:01:32 -755.811777 32.0313 BFGS: 327 17:01:32 -757.612104 30.0201 BFGS: 328 17:01:32 -759.387235 27.9206 BFGS: 329 17:01:33 -761.131043 25.7174 BFGS: 330 17:01:33 -762.836412 23.3959 BFGS: 331 17:01:33 -764.495410 20.9333 BFGS: 332 17:01:33 -766.098454 18.2978 BFGS: 333 17:01:34 -767.633349 15.4406 BFGS: 334 17:01:34 -769.083192 12.2794 BFGS: 335 17:01:34 -770.421299 8.6513 BFGS: 336 17:01:35 -771.590749 5.2718 BFGS: 337 17:01:35 -772.199970 4.2237 BFGS: 338 17:01:36 -772.410864 3.9321 BFGS: 339 17:01:36 -772.650242 3.8482 BFGS: 340 17:01:36 -772.829779 4.0582 BFGS: 341 17:01:37 -772.968224 4.2442 BFGS: 342 17:01:37 -773.075461 4.4116 BFGS: 343 17:01:38 -773.160127 4.5666 BFGS: 344 17:01:38 -773.230547 4.7112 BFGS: 345 17:01:38 -773.294631 4.8523 BFGS: 346 17:01:39 -773.360591 4.9975 BFGS: 347 17:01:39 -773.437869 5.1534 BFGS: 348 17:01:39 -773.537495 5.3115 BFGS: 349 17:01:40 -773.627217 5.3377 BFGS: 350 17:01:40 -773.722068 5.2594 BFGS: 351 17:01:40 -773.774198 5.1529 BFGS: 352 17:01:41 -773.832310 5.0161 BFGS: 353 17:01:41 -773.852883 5.0304 BFGS: 354 17:01:41 -773.897766 5.1510 BFGS: 355 17:01:42 -773.916051 5.2275 BFGS: 356 17:01:42 -773.929497 5.3019 BFGS: 357 17:01:42 -773.933756 5.3183 BFGS: 358 17:01:42 -773.936978 5.3369 BFGS: 359 17:01:43 -773.938291 5.3400 BFGS: 360 17:01:43 -773.947105 5.3507 BFGS: 361 17:01:43 -773.964067 5.3580 BFGS: 362 17:01:44 -774.012815 5.3563 BFGS: 363 17:01:44 -774.130978 5.3112 BFGS: 364 17:01:44 -774.306759 5.2300 BFGS: 365 17:01:44 -774.531636 5.1067 BFGS: 366 17:01:45 -774.789307 4.9623 BFGS: 367 17:01:45 -775.074920 4.7885 BFGS: 368 17:01:46 -775.383700 4.5982 BFGS: 369 17:01:46 -775.708913 4.3920 BFGS: 370 17:01:46 -776.046597 4.1587 BFGS: 371 17:01:47 -776.394375 3.9059 BFGS: 372 17:01:47 -776.746701 3.6352 BFGS: 373 17:01:47 -777.098096 3.3473 BFGS: 374 17:01:48 -777.442841 3.0423 BFGS: 375 17:01:48 -777.774837 2.7204 BFGS: 376 17:01:48 -778.087596 2.4399 BFGS: 377 17:01:49 -778.374271 2.1847 BFGS: 378 17:01:49 -778.627713 1.8852 BFGS: 379 17:01:50 -778.840508 1.5387 BFGS: 380 17:01:50 -779.004961 1.1409 BFGS: 381 17:01:50 -779.113115 0.6828 BFGS: 382 17:01:51 -779.154965 0.1476 BFGS: 383 17:01:51 -779.155283 0.0781 BFGS: 384 17:01:51 -779.155445 0.0115 BFGS: 385 17:01:52 -779.155463 0.0049 BFGS: 386 17:01:52 -779.155464 0.0034 BFGS: 387 17:01:52 -779.155465 0.0003 BFGS: 388 17:01:53 -779.155465 0.0001 BFGS: 389 17:01:53 -779.155465 0.0000 BFGS: 390 17:01:53 -779.155465 0.0000 BFGS: 391 17:01:54 -779.155465 0.0000 BFGS: 392 17:01:54 -779.155465 0.0000 BFGS: 393 17:01:54 -779.155465 0.0000 BFGS: 394 17:01:55 -779.155465 0.0000 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