element(s): ['Al', 'O', 'Si'] AFLOW prototype label: A2B5C_oP32_58_eg_3gh_g Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8719', '1.0133767', '0.71291556', '0.24176195', '0.87068038', '0.36093363', '0.92416589', '0.13720313', '0.57597379', '0.63624326', '0.89745818', '0.59946173', '0.75417182', '0.74788881', '0.76895855', '0.86603863', '0.23957634'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.24176195] [0.87068038 0.36093363 0. ] [0.92416589 0.13720313 0. ] [0.57597379 0.63624326 0. ] [0.89745818 0.59946173 0. ] [0.76895855 0.86603863 0.23957634] [0.75417182 0.74788881 0. ]] spacegroup = 58 cell = [[7.8719, 0, 0], [0, 7.9772, 0], [0, 0, 5.612]] ========================================= Step Time Energy fmax BFGS: 0 13:25:55 -295.332082 29.8512 BFGS: 1 13:25:56 -308.937729 15.7393 BFGS: 2 13:25:56 -314.578097 16.9882 BFGS: 3 13:25:56 -319.590030 9.3485 BFGS: 4 13:25:56 -323.449100 8.3223 BFGS: 5 13:25:57 -325.825437 6.4517 BFGS: 6 13:25:57 -327.289451 5.5629 BFGS: 7 13:25:57 -328.419839 5.2342 BFGS: 8 13:25:57 -329.391657 4.9414 BFGS: 9 13:25:57 -330.259287 4.6078 BFGS: 10 13:25:58 -331.123150 4.4278 BFGS: 11 13:25:58 -332.014676 4.2522 BFGS: 12 13:25:58 -332.941475 4.0821 BFGS: 13 13:25:58 -333.795632 3.9237 BFGS: 14 13:25:58 -335.882337 3.8045 BFGS: 15 13:25:58 -338.689066 4.5786 BFGS: 16 13:25:58 -342.017854 5.5862 BFGS: 17 13:25:59 -345.920458 6.5808 BFGS: 18 13:25:59 -350.404471 7.4031 BFGS: 19 13:25:59 -355.341121 7.7737 BFGS: 20 13:26:00 -359.928477 7.0887 BFGS: 21 13:26:00 -362.843057 6.4381 BFGS: 22 13:26:00 -364.586825 7.1737 BFGS: 23 13:26:00 -365.797515 8.2743 BFGS: 24 13:26:00 -366.878270 8.1841 BFGS: 25 13:26:01 -367.906586 8.4254 BFGS: 26 13:26:01 -368.888518 8.2775 BFGS: 27 13:26:01 -369.874663 8.3343 BFGS: 28 13:26:01 -370.812919 8.2490 BFGS: 29 13:26:02 -371.789174 8.1883 BFGS: 30 13:26:02 -372.711320 8.1882 BFGS: 31 13:26:02 -373.679269 8.0642 BFGS: 32 13:26:02 -374.609465 8.0865 BFGS: 33 13:26:03 -375.550735 7.9546 BFGS: 34 13:26:03 -376.460265 7.9497 BFGS: 35 13:26:03 -377.368995 7.8448 BFGS: 36 13:26:04 -378.260127 7.8167 BFGS: 37 13:26:04 -379.150010 7.7096 BFGS: 38 13:26:04 -380.028470 7.6669 BFGS: 39 13:26:05 -380.903039 7.5697 BFGS: 40 13:26:05 -381.770577 7.5126 BFGS: 41 13:26:05 -382.636090 7.4132 BFGS: 42 13:26:06 -383.496790 7.3429 BFGS: 43 13:26:06 -384.356810 7.2471 BFGS: 44 13:26:06 -385.212138 7.1701 BFGS: 45 13:26:06 -386.067985 7.0666 BFGS: 46 13:26:07 -386.922055 6.9708 BFGS: 47 13:26:07 -387.776126 6.8613 BFGS: 48 13:26:07 -388.624420 6.7624 BFGS: 49 13:26:07 -389.476614 6.6455 BFGS: 50 13:26:08 -390.323807 6.5366 BFGS: 51 13:26:08 -391.176507 6.4046 BFGS: 52 13:26:08 -392.025036 6.2859 BFGS: 53 13:26:09 -392.877267 6.1557 BFGS: 54 13:26:09 -393.725491 6.0188 BFGS: 55 13:26:09 -394.576003 5.8787 BFGS: 56 13:26:10 -395.425723 5.7306 BFGS: 57 13:26:10 -396.277006 5.5800 BFGS: 58 13:26:10 -397.128554 5.6829 BFGS: 59 13:26:10 -397.981397 5.8847 BFGS: 60 13:26:11 -398.835319 6.0817 BFGS: 61 13:26:11 -399.691200 6.2935 BFGS: 62 13:26:11 -400.547668 6.4971 BFGS: 63 13:26:11 -401.405573 6.7140 BFGS: 64 13:26:11 -402.265234 6.9224 BFGS: 65 13:26:12 -403.125821 7.1421 BFGS: 66 13:26:12 -403.988582 7.3557 BFGS: 67 13:26:12 -404.850610 7.5748 BFGS: 68 13:26:13 -405.713398 7.7907 BFGS: 69 13:26:13 -406.578275 8.0070 BFGS: 70 13:26:13 -407.442884 8.2236 BFGS: 71 13:26:14 -408.305868 8.4403 BFGS: 72 13:26:14 -409.173917 8.6598 BFGS: 73 13:26:14 -410.039151 8.8735 BFGS: 74 13:26:15 -410.907984 9.0954 BFGS: 75 13:26:15 -411.780882 9.3018 BFGS: 76 13:26:15 -412.649780 9.5190 BFGS: 77 13:26:15 -413.517545 9.7296 BFGS: 78 13:26:15 -414.390292 9.9433 BFGS: 79 13:26:16 -415.261610 10.1527 BFGS: 80 13:26:16 -416.134918 10.3679 BFGS: 81 13:26:16 -417.008340 10.6073 BFGS: 82 13:26:16 -417.882993 10.9255 BFGS: 83 13:26:16 -418.758065 11.2548 BFGS: 84 13:26:17 -419.632682 11.5861 BFGS: 85 13:26:17 -420.509070 11.9275 BFGS: 86 13:26:17 -421.385630 12.2658 BFGS: 87 13:26:18 -422.264148 12.6142 BFGS: 88 13:26:18 -423.142777 12.9632 BFGS: 89 13:26:18 -424.024008 13.3217 BFGS: 90 13:26:19 -424.906587 13.6850 BFGS: 91 13:26:19 -425.791336 14.0419 BFGS: 92 13:26:19 -426.676782 14.4149 BFGS: 93 13:26:19 -427.498431 15.0969 BFGS: 94 13:26:20 -428.409852 15.4095 BFGS: 95 13:26:20 -429.319742 15.7701 BFGS: 96 13:26:20 -430.254312 16.0704 BFGS: 97 13:26:20 -431.219911 16.4159 BFGS: 98 13:26:21 -432.252407 16.5960 BFGS: 99 13:26:21 -433.417906 16.9247 BFGS: 100 13:26:21 -434.786070 16.8779 BFGS: 101 13:26:21 -436.331248 17.3070 BFGS: 102 13:26:22 -438.214623 17.1701 BFGS: 103 13:26:22 -440.428949 18.2705 BFGS: 104 13:26:22 -443.078667 20.2396 BFGS: 105 13:26:23 -446.491201 21.3985 BFGS: 106 13:26:23 -450.386441 23.6645 BFGS: 107 13:26:24 -456.231109 24.5997 BFGS: 108 13:26:24 -462.310319 26.9759 BFGS: 109 13:26:24 -469.453576 25.8388 BFGS: 110 13:26:25 -475.913086 23.3458 BFGS: 111 13:26:25 -478.598226 21.9807 BFGS: 112 13:26:25 -480.247260 22.1693 BFGS: 113 13:26:26 -481.731522 22.4070 BFGS: 114 13:26:26 -483.145241 22.5087 BFGS: 115 13:26:26 -484.542045 22.6411 BFGS: 116 13:26:27 -485.926497 22.7126 BFGS: 117 13:26:27 -487.309095 22.7966 BFGS: 118 13:26:27 -488.689233 22.8529 BFGS: 119 13:26:28 -490.074390 22.9111 BFGS: 120 13:26:28 -491.456099 22.9451 BFGS: 121 13:26:29 -492.843630 22.9840 BFGS: 122 13:26:29 -494.230506 22.9970 BFGS: 123 13:26:29 -495.627919 23.0021 BFGS: 124 13:26:29 -497.029701 22.9779 BFGS: 125 13:26:30 -498.436742 22.9555 BFGS: 126 13:26:30 -499.848845 22.8968 BFGS: 127 13:26:30 -501.270506 22.8418 BFGS: 128 13:26:31 -502.695410 22.7379 BFGS: 129 13:26:31 -504.130799 22.6610 BFGS: 130 13:26:32 -505.579127 22.5097 BFGS: 131 13:26:32 -507.039863 22.4009 BFGS: 132 13:26:32 -508.521268 22.1783 BFGS: 133 13:26:33 -510.019540 22.0502 BFGS: 134 13:26:33 -511.548221 21.7521 BFGS: 135 13:26:33 -513.058084 21.5958 BFGS: 136 13:26:33 -514.554672 21.6699 BFGS: 137 13:26:34 -516.025536 21.7793 BFGS: 138 13:26:34 -517.492339 21.8818 BFGS: 139 13:26:34 -518.947568 21.9578 BFGS: 140 13:26:34 -520.404926 22.0310 BFGS: 141 13:26:34 -521.861430 22.0706 BFGS: 142 13:26:35 -523.321856 22.1156 BFGS: 143 13:26:35 -524.792145 22.1571 BFGS: 144 13:26:35 -526.317089 22.2025 BFGS: 145 13:26:36 -527.892361 22.2307 BFGS: 146 13:26:36 -529.541326 23.1485 BFGS: 147 13:26:37 -531.269031 24.3184 BFGS: 148 13:26:37 -533.095869 25.5386 BFGS: 149 13:26:38 -535.029432 26.7849 BFGS: 150 13:26:38 -537.064839 28.0351 BFGS: 151 13:26:38 -539.166157 29.2402 BFGS: 152 13:26:38 -541.259738 30.3209 BFGS: 153 13:26:39 -543.231630 31.1630 BFGS: 154 13:26:39 -545.814657 32.8911 BFGS: 155 13:26:39 -548.081751 35.2547 BFGS: 156 13:26:40 -549.865228 36.5364 BFGS: 157 13:26:40 -551.303572 38.1831 BFGS: 158 13:26:40 -552.527138 38.3439 BFGS: 159 13:26:41 -553.648767 39.0579 BFGS: 160 13:26:41 -554.698550 38.7388 BFGS: 161 13:26:41 -555.728096 38.5539 BFGS: 162 13:26:42 -556.739259 38.0372 BFGS: 163 13:26:42 -557.733721 37.5807 BFGS: 164 13:26:42 -558.682452 37.0479 BFGS: 165 13:26:43 -559.623262 36.5202 BFGS: 166 13:26:43 -560.547187 36.0320 BFGS: 167 13:26:43 -561.473517 35.5081 BFGS: 168 13:26:44 -562.398831 35.0273 BFGS: 169 13:26:44 -563.326254 34.5423 BFGS: 170 13:26:44 -564.251821 34.0687 BFGS: 171 13:26:45 -565.148246 33.6992 BFGS: 172 13:26:45 -565.988580 33.1043 BFGS: 173 13:26:45 -566.826847 32.4512 BFGS: 174 13:26:45 -567.708682 31.5682 BFGS: 175 13:26:46 -568.600374 30.6539 BFGS: 176 13:26:46 -569.494305 29.6931 BFGS: 177 13:26:47 -570.394955 28.7238 BFGS: 178 13:26:47 -571.295174 27.7587 BFGS: 179 13:26:47 -572.202641 26.7957 BFGS: 180 13:26:47 -573.116616 25.8480 BFGS: 181 13:26:47 -574.038417 24.9189 BFGS: 182 13:26:48 -574.970817 24.0075 BFGS: 183 13:26:48 -575.916112 23.1248 BFGS: 184 13:26:48 -576.874568 22.2694 BFGS: 185 13:26:49 -577.850980 21.4369 BFGS: 186 13:26:49 -578.843932 20.6374 BFGS: 187 13:26:49 -579.855057 19.8720 BFGS: 188 13:26:50 -580.885164 19.1501 BFGS: 189 13:26:50 -581.939912 18.4534 BFGS: 190 13:26:50 -583.022444 17.7957 BFGS: 191 13:26:50 -584.095091 17.1899 BFGS: 192 13:26:51 -585.146053 16.6452 BFGS: 193 13:26:51 -586.183632 16.1451 BFGS: 194 13:26:51 -587.213477 15.6892 BFGS: 195 13:26:52 -588.238810 15.2642 BFGS: 196 13:26:52 -589.261905 14.8653 BFGS: 197 13:26:52 -590.282496 14.4834 BFGS: 198 13:26:52 -591.298989 14.1156 BFGS: 199 13:26:52 -592.309095 13.7593 BFGS: 200 13:26:53 -593.309670 13.4070 BFGS: 201 13:26:53 -594.299322 13.0578 BFGS: 202 13:26:53 -595.274902 12.7162 BFGS: 203 13:26:53 -596.235606 12.3698 BFGS: 204 13:26:53 -597.177210 12.0438 BFGS: 205 13:26:53 -598.104637 11.7175 BFGS: 206 13:26:54 -599.017973 11.4102 BFGS: 207 13:26:54 -599.920456 11.1041 BFGS: 208 13:26:54 -600.816715 10.8431 BFGS: 209 13:26:54 -601.714137 10.5691 BFGS: 210 13:26:55 -602.614767 10.3625 BFGS: 211 13:26:55 -603.523727 10.1427 BFGS: 212 13:26:55 -604.447543 10.0189 BFGS: 213 13:26:56 -605.391396 9.8677 BFGS: 214 13:26:56 -606.360481 9.8163 BFGS: 215 13:26:56 -607.358784 10.5709 BFGS: 216 13:26:57 -608.394411 11.9233 BFGS: 217 13:26:57 -609.469012 13.3450 BFGS: 218 13:26:57 -610.590147 14.9606 BFGS: 219 13:26:58 -611.759770 16.6713 BFGS: 220 13:26:58 -612.994440 18.5780 BFGS: 221 13:26:58 -614.357252 20.5531 BFGS: 222 13:26:59 -616.105319 22.8328 BFGS: 223 13:26:59 -618.318845 25.0388 BFGS: 224 13:26:59 -620.239222 26.5910 BFGS: 225 13:27:00 -622.082559 27.8254 BFGS: 226 13:27:00 -623.800911 28.7806 BFGS: 227 13:27:00 -625.669280 29.7412 BFGS: 228 13:27:01 -627.590058 30.7242 BFGS: 229 13:27:01 -629.130908 31.3127 BFGS: 230 13:27:02 -631.221622 32.0712 BFGS: 231 13:27:02 -633.784588 32.9734 BFGS: 232 13:27:02 -636.700190 33.7697 BFGS: 233 13:27:03 -640.089633 34.4811 BFGS: 234 13:27:03 -643.797948 34.9621 BFGS: 235 13:27:03 -647.564627 35.1515 BFGS: 236 13:27:04 -650.910576 35.0485 BFGS: 237 13:27:04 -653.874316 34.7087 BFGS: 238 13:27:04 -656.304526 34.1568 BFGS: 239 13:27:05 -658.438884 33.3525 BFGS: 240 13:27:05 -660.181369 32.5212 BFGS: 241 13:27:05 -661.907437 31.3931 BFGS: 242 13:27:06 -663.342687 30.5097 BFGS: 243 13:27:06 -665.025169 29.0648 BFGS: 244 13:27:06 -666.421217 28.0892 BFGS: 245 13:27:07 -668.110262 26.4844 BFGS: 246 13:27:07 -669.705789 25.0857 BFGS: 247 13:27:07 -671.545020 23.1545 BFGS: 248 13:27:08 -673.470750 23.2672 BFGS: 249 13:27:08 -675.632246 22.8485 BFGS: 250 13:27:08 -677.544230 23.5355 BFGS: 251 13:27:09 -679.452267 24.1329 BFGS: 252 13:27:09 -681.167806 24.4745 BFGS: 253 13:27:09 -682.913817 24.6029 BFGS: 254 13:27:10 -684.489787 24.5761 BFGS: 255 13:27:10 -686.077981 24.4013 BFGS: 256 13:27:10 -687.562455 24.1337 BFGS: 257 13:27:11 -688.982428 24.1642 BFGS: 258 13:27:11 -690.426024 23.8240 BFGS: 259 13:27:11 -691.779348 24.1993 BFGS: 260 13:27:11 -693.281436 23.9031 BFGS: 261 13:27:12 -694.653649 24.0727 BFGS: 262 13:27:12 -696.090366 23.9347 BFGS: 263 13:27:12 -697.479294 23.9728 BFGS: 264 13:27:12 -698.891248 23.8847 BFGS: 265 13:27:13 -700.283251 23.8572 BFGS: 266 13:27:13 -701.684716 23.7702 BFGS: 267 13:27:14 -703.078019 23.7015 BFGS: 268 13:27:14 -704.475433 23.6010 BFGS: 269 13:27:14 -705.872738 23.5008 BFGS: 270 13:27:14 -707.275118 23.3807 BFGS: 271 13:27:15 -708.678953 23.2573 BFGS: 272 13:27:15 -710.086318 23.1167 BFGS: 273 13:27:15 -711.497049 22.9713 BFGS: 274 13:27:16 -712.919935 22.8024 BFGS: 275 13:27:16 -714.347312 22.6408 BFGS: 276 13:27:16 -715.788884 22.4547 BFGS: 277 13:27:17 -717.237144 22.2851 BFGS: 278 13:27:17 -718.701477 22.1017 BFGS: 279 13:27:17 -720.171790 21.9330 BFGS: 280 13:27:17 -721.673369 21.7332 BFGS: 281 13:27:18 -723.187668 21.5606 BFGS: 282 13:27:18 -724.731988 21.6098 BFGS: 283 13:27:18 -726.294315 21.7073 BFGS: 284 13:27:19 -727.890392 21.7078 BFGS: 285 13:27:19 -729.510881 21.7729 BFGS: 286 13:27:19 -731.174374 21.6764 BFGS: 287 13:27:19 -732.869195 21.7133 BFGS: 288 13:27:20 -734.606214 21.4416 BFGS: 289 13:27:20 -736.390993 21.4696 BFGS: 290 13:27:20 -738.218866 20.9516 BFGS: 291 13:27:21 -740.132628 20.9026 BFGS: 292 13:27:21 -742.079735 20.6013 BFGS: 293 13:27:21 -744.166743 20.5784 BFGS: 294 13:27:22 -746.281790 20.7611 BFGS: 295 13:27:22 -748.633268 20.7566 BFGS: 296 13:27:22 -750.991450 20.9742 BFGS: 297 13:27:23 -753.864765 20.7869 BFGS: 298 13:27:23 -756.511773 20.9436 BFGS: 299 13:27:23 -759.823555 19.8455 BFGS: 300 13:27:24 -762.800682 19.7307 BFGS: 301 13:27:24 -765.410864 18.8774 BFGS: 302 13:27:24 -767.421116 18.2078 BFGS: 303 13:27:25 -768.685315 17.3058 BFGS: 304 13:27:25 -769.804741 16.5834 BFGS: 305 13:27:25 -770.867216 16.0093 BFGS: 306 13:27:25 -771.888849 15.4636 BFGS: 307 13:27:26 -772.860239 15.4856 BFGS: 308 13:27:26 -773.768469 15.9843 BFGS: 309 13:27:27 -774.598691 16.3698 BFGS: 310 13:27:27 -775.351671 16.6336 BFGS: 311 13:27:27 -776.029395 16.7646 BFGS: 312 13:27:28 -776.635812 16.7588 BFGS: 313 13:27:28 -777.175645 16.5986 BFGS: 314 13:27:29 -777.653006 16.2836 BFGS: 315 13:27:29 -778.062152 15.7433 BFGS: 316 13:27:30 -778.401413 14.9939 BFGS: 317 13:27:30 -778.656246 13.7595 BFGS: 318 13:27:30 -778.799205 12.9117 BFGS: 319 13:27:30 -778.973858 12.1777 BFGS: 320 13:27:30 -779.240262 11.3663 BFGS: 321 13:27:30 -779.459011 11.5812 BFGS: 322 13:27:30 -779.823626 12.7869 BFGS: 323 13:27:31 -780.245922 13.3556 BFGS: 324 13:27:31 -780.679124 13.8035 BFGS: 325 13:27:31 -781.125640 14.1495 BFGS: 326 13:27:32 -781.571453 14.4023 BFGS: 327 13:27:32 -782.011098 14.5630 BFGS: 328 13:27:32 -782.444556 14.6199 BFGS: 329 13:27:33 -782.876147 14.5748 BFGS: 330 13:27:33 -783.313529 14.4246 BFGS: 331 13:27:33 -783.767996 14.1456 BFGS: 332 13:27:33 -784.248830 13.7235 BFGS: 333 13:27:34 -784.762702 13.2200 BFGS: 334 13:27:34 -785.300988 13.3973 BFGS: 335 13:27:34 -785.747943 13.4804 BFGS: 336 13:27:34 -786.080191 13.4328 BFGS: 337 13:27:35 -786.334297 13.3113 BFGS: 338 13:27:35 -786.528655 13.0700 BFGS: 339 13:27:35 -786.704938 14.9608 BFGS: 340 13:27:35 -786.934843 13.8638 BFGS: 341 13:27:36 -787.358409 14.8238 BFGS: 342 13:27:36 -788.062288 15.3966 BFGS: 343 13:27:37 -788.753254 16.0139 BFGS: 344 13:27:37 -789.090072 13.6554 BFGS: 345 13:27:37 -789.433933 12.7822 BFGS: 346 13:27:38 -789.636644 12.9732 BFGS: 347 13:27:38 -789.838017 12.7927 BFGS: 348 13:27:38 -790.036931 13.4930 BFGS: 349 13:27:38 -790.269016 13.9307 BFGS: 350 13:27:38 -790.547945 13.7279 BFGS: 351 13:27:38 -790.902962 13.1409 BFGS: 352 13:27:39 -791.374545 12.2650 BFGS: 353 13:27:39 -791.949774 12.5550 BFGS: 354 13:27:40 -792.631096 13.4318 BFGS: 355 13:27:40 -793.386221 14.0919 BFGS: 356 13:27:40 -794.212446 14.5163 BFGS: 357 13:27:41 -795.081846 14.7140 BFGS: 358 13:27:41 -795.989572 14.6971 BFGS: 359 13:27:41 -796.914975 14.4719 BFGS: 360 13:27:41 -797.854314 14.0461 BFGS: 361 13:27:42 -798.793940 13.4249 BFGS: 362 13:27:42 -799.714791 12.6106 BFGS: 363 13:27:43 -800.604239 11.6030 BFGS: 364 13:27:43 -801.442871 10.3991 BFGS: 365 13:27:43 -802.222274 8.9653 BFGS: 366 13:27:43 -802.910369 7.2673 BFGS: 367 13:27:44 -803.473630 5.2340 BFGS: 368 13:27:44 -803.855104 3.2174 BFGS: 369 13:27:44 -803.945560 3.4324 BFGS: 370 13:27:44 -804.010961 3.2664 BFGS: 371 13:27:45 -804.057947 3.4594 BFGS: 372 13:27:45 -804.073944 3.7857 BFGS: 373 13:27:45 -804.082092 3.9754 BFGS: 374 13:27:45 -804.085833 4.0805 BFGS: 375 13:27:45 -804.087584 4.1670 BFGS: 376 13:27:45 -804.088338 4.2110 BFGS: 377 13:27:45 -804.088695 4.2648 BFGS: 378 13:27:46 -804.088783 4.2695 BFGS: 379 13:27:46 -804.088893 4.2780 BFGS: 380 13:27:46 -804.088956 4.2776 BFGS: 381 13:27:46 -804.089231 4.2740 BFGS: 382 13:27:46 -804.089799 4.2739 BFGS: 383 13:27:46 -804.091268 4.2573 BFGS: 384 13:27:46 -804.095428 4.2271 BFGS: 385 13:27:46 -804.105779 4.1626 BFGS: 386 13:27:46 -804.132047 4.0158 BFGS: 387 13:27:46 -804.193276 3.7140 BFGS: 388 13:27:47 -804.315808 3.2182 BFGS: 389 13:27:47 -804.484538 3.2879 BFGS: 390 13:27:47 -804.625435 2.6564 BFGS: 391 13:27:47 -804.671586 2.6017 BFGS: 392 13:27:47 -804.683194 2.7057 BFGS: 393 13:27:47 -804.687978 2.8204 BFGS: 394 13:27:48 -804.689823 2.8799 BFGS: 395 13:27:48 -804.691680 2.9996 BFGS: 396 13:27:48 -804.692417 3.0306 BFGS: 397 13:27:48 -804.696015 3.1315 BFGS: 398 13:27:48 -804.701997 3.2475 BFGS: 399 13:27:48 -804.718140 3.4249 BFGS: 400 13:27:48 -804.761443 3.7179 BFGS: 401 13:27:49 -804.874654 4.2320 BFGS: 402 13:27:49 -805.034878 4.6682 BFGS: 403 13:27:49 -805.195277 4.9578 BFGS: 404 13:27:49 -805.359138 5.1816 BFGS: 405 13:27:49 -805.526041 5.3507 BFGS: 406 13:27:50 -805.695916 5.5162 BFGS: 407 13:27:50 -805.866416 5.6502 BFGS: 408 13:27:50 -806.036670 5.7675 BFGS: 409 13:27:51 -806.209761 5.8737 BFGS: 410 13:27:51 -806.381622 5.9599 BFGS: 411 13:27:51 -806.554707 6.0569 BFGS: 412 13:27:51 -806.727936 6.1244 BFGS: 413 13:27:52 -806.901291 6.1788 BFGS: 414 13:27:52 -807.075070 6.2162 BFGS: 415 13:27:52 -807.248613 6.2481 BFGS: 416 13:27:52 -807.423157 6.2634 BFGS: 417 13:27:53 -807.597703 6.2786 BFGS: 418 13:27:53 -807.772621 6.2762 BFGS: 419 13:27:53 -807.947636 6.2580 BFGS: 420 13:27:54 -808.124771 6.2291 BFGS: 421 13:27:54 -808.300123 6.1930 BFGS: 422 13:27:54 -808.480212 6.1327 BFGS: 423 13:27:55 -808.655417 6.0801 BFGS: 424 13:27:55 -808.838026 6.0184 BFGS: 425 13:27:55 -809.013811 6.2547 BFGS: 426 13:27:56 -809.195743 6.2836 BFGS: 427 13:27:56 -809.374635 6.4330 BFGS: 428 13:27:57 -809.557134 6.4855 BFGS: 429 13:27:57 -809.737238 6.5784 BFGS: 430 13:27:57 -809.919944 6.6145 BFGS: 431 13:27:57 -810.102810 6.6512 BFGS: 432 13:27:57 -810.285429 6.6711 BFGS: 433 13:27:58 -810.468316 6.6722 BFGS: 434 13:27:58 -810.650220 6.6583 BFGS: 435 13:27:58 -810.833648 6.6200 BFGS: 436 13:27:58 -811.011625 6.5885 BFGS: 437 13:27:58 -811.196202 6.4906 BFGS: 438 13:27:59 -811.368076 6.4727 BFGS: 439 13:27:59 -811.547384 6.3576 BFGS: 440 13:28:00 -811.718531 6.2924 BFGS: 441 13:28:00 -811.890401 6.1746 BFGS: 442 13:28:00 -812.058518 6.0686 BFGS: 443 13:28:01 -812.224747 5.9351 BFGS: 444 13:28:01 -812.387455 5.7942 BFGS: 445 13:28:01 -812.547962 5.6356 BFGS: 446 13:28:02 -812.703253 5.4818 BFGS: 447 13:28:02 -812.855429 5.3281 BFGS: 448 13:28:02 -813.003745 5.1468 BFGS: 449 13:28:03 -813.148304 4.9569 BFGS: 450 13:28:03 -813.288307 4.7515 BFGS: 451 13:28:03 -813.424454 4.5227 BFGS: 452 13:28:03 -813.553485 4.2983 BFGS: 453 13:28:03 -813.679972 4.0310 BFGS: 454 13:28:03 -813.798086 3.7539 BFGS: 455 13:28:04 -813.912126 3.4533 BFGS: 456 13:28:04 -814.016753 3.1118 BFGS: 457 13:28:04 -814.115981 2.7809 BFGS: 458 13:28:05 -814.204321 2.3635 BFGS: 459 13:28:05 -814.286322 1.9973 BFGS: 460 13:28:05 -814.356429 1.5817 BFGS: 461 13:28:06 -814.417292 1.4667 BFGS: 462 13:28:06 -814.469733 2.1689 BFGS: 463 13:28:07 -814.513310 1.6761 BFGS: 464 13:28:07 -814.557814 2.6767 BFGS: 465 13:28:07 -814.609498 2.3023 BFGS: 466 13:28:08 -814.680770 2.7556 BFGS: 467 13:28:08 -814.752732 3.2434 BFGS: 468 13:28:08 -814.829235 4.1071 BFGS: 469 13:28:09 -814.941965 4.7387 BFGS: 470 13:28:09 -815.096706 5.6597 BFGS: 471 13:28:09 -815.296110 5.8819 BFGS: 472 13:28:10 -815.501415 8.4323 BFGS: 473 13:28:10 -815.789978 9.6524 BFGS: 474 13:28:10 -816.202401 7.6071 BFGS: 475 13:28:10 -816.672426 7.6054 BFGS: 476 13:28:11 -817.149344 8.5351 BFGS: 477 13:28:11 -817.802353 9.6959 BFGS: 478 13:28:12 -818.361773 10.0839 BFGS: 479 13:28:12 -818.923778 10.5648 BFGS: 480 13:28:13 -819.462186 10.8962 BFGS: 481 13:28:13 -819.960489 11.1079 BFGS: 482 13:28:13 -820.425112 11.1443 BFGS: 483 13:28:14 -820.858658 11.0589 BFGS: 484 13:28:14 -821.261844 10.8544 BFGS: 485 13:28:14 -821.638578 10.5194 BFGS: 486 13:28:15 -821.993216 10.0572 BFGS: 487 13:28:15 -822.327247 9.4549 BFGS: 488 13:28:15 -822.640439 8.7273 BFGS: 489 13:28:15 -822.935820 7.8046 BFGS: 490 13:28:16 -823.208882 6.7118 BFGS: 491 13:28:16 -823.458044 5.3554 BFGS: 492 13:28:16 -823.674058 3.7694 BFGS: 493 13:28:17 -823.846892 1.9882 BFGS: 494 13:28:17 -823.959124 1.8010 BFGS: 495 13:28:18 -824.059996 2.6637 BFGS: 496 13:28:18 -824.187313 3.4929 BFGS: 497 13:28:18 -824.319796 3.9996 BFGS: 498 13:28:19 -824.464206 4.3445 BFGS: 499 13:28:19 -824.610187 4.5616 BFGS: 500 13:28:19 -824.759327 4.6869 BFGS: 501 13:28:20 -824.909663 4.7643 BFGS: 502 13:28:20 -825.061274 4.7831 BFGS: 503 13:28:20 -825.213619 4.7792 BFGS: 504 13:28:21 -825.368063 4.7104 BFGS: 505 13:28:21 -825.524154 4.6364 BFGS: 506 13:28:21 -825.680625 4.4831 BFGS: 507 13:28:22 -825.839919 4.3260 BFGS: 508 13:28:22 -825.998796 4.0432 BFGS: 509 13:28:22 -826.161241 3.7762 BFGS: 510 13:28:23 -826.321513 3.3117 BFGS: 511 13:28:23 -826.484024 2.9130 BFGS: 512 13:28:23 -826.638971 2.2580 BFGS: 513 13:28:24 -826.799713 1.9179 BFGS: 514 13:28:24 -826.924909 1.3087 BFGS: 515 13:28:25 -826.974667 1.0968 BFGS: 516 13:28:25 -827.018559 0.8588 BFGS: 517 13:28:25 -827.042609 0.4526 BFGS: 518 13:28:25 -827.045270 0.3171 BFGS: 519 13:28:26 -827.046296 0.1602 BFGS: 520 13:28:26 -827.046949 0.1554 BFGS: 521 13:28:27 -827.047333 0.1237 BFGS: 522 13:28:27 -827.047520 0.0726 BFGS: 523 13:28:27 -827.047611 0.0407 BFGS: 524 13:28:28 -827.047641 0.0234 BFGS: 525 13:28:28 -827.047651 0.0134 BFGS: 526 13:28:28 -827.047653 0.0037 BFGS: 527 13:28:28 -827.047653 0.0015 BFGS: 528 13:28:29 -827.047653 0.0007 BFGS: 529 13:28:29 -827.047653 0.0004 BFGS: 530 13:28:29 -827.047653 0.0002 BFGS: 531 13:28:30 -827.047653 0.0000 BFGS: 532 13:28:30 -827.047653 0.0000 BFGS: 533 13:28:30 -827.047653 0.0000 BFGS: 534 13:28:31 -827.047653 0.0000 BFGS: 535 13:28:31 -827.047653 0.0000 BFGS: 536 13:28:31 -827.047653 0.0000 BFGS: 537 13:28:32 -827.047653 0.0000 BFGS: 538 13:28:32 -827.047653 0.0000 BFGS: 539 13:28:32 -827.047653 0.0000 BFGS: 540 13:28:33 -827.047653 0.0000 BFGS: 541 13:28:33 -827.047653 0.0000 BFGS: 542 13:28:33 -827.047653 0.0000 Minimization converged after 542 steps. Maximum force component: 7.945640825683406e-09 eV/Angstrom Maximum stress component: 4.763143815441858e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 2.64474378e-01] [5.00000000e-01 5.00000000e-01 2.35525622e-01] [0.00000000e+00 2.45596946e-32 7.35525622e-01] [5.00000000e-01 5.00000000e-01 7.64474378e-01] [7.88396039e-01 2.60526017e-01 0.00000000e+00] [2.11603961e-01 7.39473983e-01 0.00000000e+00] [7.11603961e-01 7.60526017e-01 5.00000000e-01] [2.88396039e-01 2.39473983e-01 5.00000000e-01] [2.65587325e-01 7.01095368e-03 2.09503218e-34] [7.34412675e-01 9.92989046e-01 0.00000000e+00] [2.34412675e-01 5.07010954e-01 5.00000000e-01] [7.65587325e-01 4.92989046e-01 5.00000000e-01] [4.87075943e-01 9.08339439e-01 1.40517485e-35] [5.12924057e-01 9.16605611e-02 0.00000000e+00] [1.29240572e-02 4.08339439e-01 5.00000000e-01] [9.87075943e-01 5.91660561e-01 5.00000000e-01] [8.67753083e-01 5.19946237e-01 0.00000000e+00] [1.32246917e-01 4.80053763e-01 5.94019540e-35] [6.32246917e-01 1.99462371e-02 5.00000000e-01] [3.67753083e-01 9.80053763e-01 5.00000000e-01] [6.11055462e-01 9.47021886e-01 2.41699585e-01] [3.88944538e-01 5.29781135e-02 2.41699585e-01] [8.88944538e-01 4.47021886e-01 2.58300415e-01] [1.11055462e-01 5.52978114e-01 2.58300415e-01] [3.88944538e-01 5.29781135e-02 7.58300415e-01] [6.11055462e-01 9.47021886e-01 7.58300415e-01] [1.11055462e-01 5.52978114e-01 7.41699585e-01] [8.88944538e-01 4.47021886e-01 7.41699585e-01] [7.47378632e-01 7.46575945e-01 0.00000000e+00] [2.52621368e-01 2.53424055e-01 4.76843019e-35] [7.52621368e-01 2.46575945e-01 5.00000000e-01] [2.47378632e-01 7.53424055e-01 5.00000000e-01]] cellpar = Cell([[4.717411807687138, -4.0025429944318766e-35, 0.0], [-1.4099553574230476e-34, 6.870998388818671, 0.0], [0.0, 0.0, 4.553251277247614]]) forces = [[ 0.00000000e+00 0.00000000e+00 1.45900993e-10] [ 0.00000000e+00 0.00000000e+00 -1.45900993e-10] [ 0.00000000e+00 0.00000000e+00 -1.45900993e-10] [ 0.00000000e+00 0.00000000e+00 1.45900993e-10] [-7.12909986e-11 -2.80616841e-09 0.00000000e+00] [ 7.12909986e-11 2.80616841e-09 -1.79594096e-30] [ 7.12909986e-11 -2.80616841e-09 0.00000000e+00] [-7.12909986e-11 2.80616841e-09 0.00000000e+00] [-7.55079782e-10 -7.38849162e-10 0.00000000e+00] [ 7.55079782e-10 7.38849162e-10 0.00000000e+00] [ 7.55079782e-10 -7.38849162e-10 0.00000000e+00] [-7.55079782e-10 7.38849162e-10 0.00000000e+00] [-6.31976579e-09 5.80975402e-10 0.00000000e+00] [ 6.31976579e-09 -5.80975402e-10 0.00000000e+00] [ 6.31976579e-09 5.80975402e-10 0.00000000e+00] [-6.31976579e-09 -5.80975402e-10 0.00000000e+00] [-1.64453621e-09 -4.03909843e-09 0.00000000e+00] [ 1.64453621e-09 4.03909843e-09 0.00000000e+00] [ 1.64453621e-09 -4.03909843e-09 0.00000000e+00] [-1.64453621e-09 4.03909843e-09 0.00000000e+00] [-5.89930247e-09 7.94564083e-09 3.53682149e-09] [ 5.89930247e-09 -7.94564083e-09 3.53682149e-09] [ 5.89930247e-09 7.94564083e-09 -3.53682149e-09] [-5.89930247e-09 -7.94564083e-09 -3.53682149e-09] [ 5.89930247e-09 -7.94564083e-09 -3.53682149e-09] [-5.89930247e-09 7.94564083e-09 -3.53682149e-09] [-5.89930247e-09 -7.94564083e-09 3.53682149e-09] [ 5.89930247e-09 7.94564083e-09 3.53682149e-09] [ 4.27530841e-09 -2.66562015e-09 0.00000000e+00] [-4.27530841e-09 2.66562015e-09 0.00000000e+00] [-4.27530841e-09 -2.66562015e-09 0.00000000e+00] [ 4.27530841e-09 2.66562015e-09 0.00000000e+00]] stress = [-1.29586247e-10 -4.65025489e-10 -4.76314382e-10 0.00000000e+00 0.00000000e+00 -1.55760299e-30] energy per atom = -25.845239162159135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0