element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A3B5C_hR27_160_3b_6a3b_3a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.1780723', '3.5462661', '0.072847672', '0.28577901', '0.85207124', '0.38620145', '0.50035722', '0.61576313', '0.0072738479', '0.22146276', '0.78632559', '0.50205838', '0.0015456912', '0.29519493', '0.74625416', '0.70780726', '0.25685391', '0.86001593', '0.23554642', '0.32657063', '0.94999492', '0.63936691', '0.01169487'] Parameter values for parameter set 1: ['7.0905019', '3.635802', '0.16932263', '0.59781366', '0.84951157', '0.074387527', '0.72518771', '0.37923781', '0.010950328', '0.44448765', '0.2322586', '0.50499154', '0.98112355', '0.94201755', '0.46735296', '0.73778055', '0.21317071', '0.13048647', '0.50589536', '0.59266824', '0.21520442', '0.86417943', '0.24634796'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.5001709 0.4998291 0.00188748] [0.18298026 0.81701974 0.11221467] [0.48365112 0.51634888 0.22415614] [0. 0. 0.07284767] [0. 0. 0.28577901] [0. 0. 0.85207124] [0. 0. 0.38620145] [0. 0. 0.50035722] [0. 0. 0.61576313] [0.54148984 0.45851016 0.31852609] [0.12552524 0.87447476 0.20104539] [0.54255735 0.45744265 0.09680956] [0. 0. 0.00727385] [0. 0. 0.22146276] [0. 0. 0.78632559]] spacegroup = 160 cell = [[7.1781, 0, 0], [-3.58905, 6.2164169509051, 0], [0, 0, 25.4554]] ========================================= Step Time Energy fmax BFGS: 0 13:43:24 -345.956786 27.7796 BFGS: 1 13:43:24 -369.581450 12.7571 BFGS: 2 13:43:25 -374.593362 14.9663 BFGS: 3 13:43:25 -382.253824 6.1260 BFGS: 4 13:43:25 -383.468729 9.8231 BFGS: 5 13:43:26 -384.395120 2.2718 BFGS: 6 13:43:26 -384.731907 1.6659 BFGS: 7 13:43:26 -384.737602 2.8820 BFGS: 8 13:43:26 -385.007595 1.3764 BFGS: 9 13:43:27 -385.226833 1.3102 BFGS: 10 13:43:27 -385.408651 1.2569 BFGS: 11 13:43:28 -385.578588 1.2424 BFGS: 12 13:43:29 -385.739981 1.3166 BFGS: 13 13:43:29 -385.894889 1.3363 BFGS: 14 13:43:30 -386.044759 1.3385 BFGS: 15 13:43:30 -386.191198 1.3210 BFGS: 16 13:43:30 -386.335295 1.3047 BFGS: 17 13:43:31 -386.478521 1.3255 BFGS: 18 13:43:31 -386.621828 1.3620 BFGS: 19 13:43:32 -386.766303 1.4002 BFGS: 20 13:43:32 -386.912670 1.4390 BFGS: 21 13:43:33 -387.061500 1.4799 BFGS: 22 13:43:33 -387.212015 1.5216 BFGS: 23 13:43:34 -387.370085 1.5710 BFGS: 24 13:43:34 -387.542306 1.6158 BFGS: 25 13:43:34 -387.739020 1.6511 BFGS: 26 13:43:35 -387.977247 1.6807 BFGS: 27 13:43:35 -388.285012 1.6947 BFGS: 28 13:43:36 -388.719223 1.6957 BFGS: 29 13:43:36 -389.405327 1.9201 BFGS: 30 13:43:36 -390.469230 2.8334 BFGS: 31 13:43:37 -391.768492 4.0611 BFGS: 32 13:43:37 -393.350244 5.5791 BFGS: 33 13:43:38 -395.245020 7.0540 BFGS: 34 13:43:38 -397.352348 7.4205 BFGS: 35 13:43:39 -399.143638 3.5620 BFGS: 36 13:43:39 -399.439929 14.4954 BFGS: 37 13:43:40 -400.748771 1.6976 BFGS: 38 13:43:41 -401.329058 2.4683 BFGS: 39 13:43:41 -401.803402 3.3788 BFGS: 40 13:43:42 -402.248467 3.8209 BFGS: 41 13:43:42 -402.671925 4.0602 BFGS: 42 13:43:43 -403.080972 4.1790 BFGS: 43 13:43:43 -403.477613 4.2350 BFGS: 44 13:43:44 -403.864324 4.2502 BFGS: 45 13:43:44 -404.242767 4.2431 BFGS: 46 13:43:45 -404.614820 4.2233 BFGS: 47 13:43:46 -404.982643 4.1943 BFGS: 48 13:43:46 -405.347943 4.1707 BFGS: 49 13:43:47 -405.711754 4.1348 BFGS: 50 13:43:47 -406.074852 4.0979 BFGS: 51 13:43:48 -406.438471 4.0595 BFGS: 52 13:43:48 -406.794845 4.0334 BFGS: 53 13:43:49 -407.202036 4.0013 BFGS: 54 13:43:49 -407.625767 3.9837 BFGS: 55 13:43:50 -408.167084 3.7154 BFGS: 56 13:43:50 -408.689531 3.4772 BFGS: 57 13:43:51 -409.338059 3.3500 BFGS: 58 13:43:52 -410.220911 3.2692 BFGS: 59 13:43:52 -411.603877 3.2076 BFGS: 60 13:43:53 -413.432128 3.4456 BFGS: 61 13:43:54 -415.772069 4.9001 BFGS: 62 13:43:54 -418.850632 6.8461 BFGS: 63 13:43:55 -422.915292 9.3327 BFGS: 64 13:43:55 -428.189944 12.2180 BFGS: 65 13:43:56 -434.726722 14.7718 BFGS: 66 13:43:56 -441.904308 14.5054 BFGS: 67 13:43:57 -447.285936 5.1721 BFGS: 68 13:43:57 -448.761459 3.6886 BFGS: 69 13:43:57 -449.796610 2.6688 BFGS: 70 13:43:58 -450.948397 3.8784 BFGS: 71 13:43:58 -452.084123 5.3714 BFGS: 72 13:43:59 -453.268795 6.9212 BFGS: 73 13:43:59 -454.625529 8.6056 BFGS: 74 13:44:00 -456.393241 10.5285 BFGS: 75 13:44:00 -459.276532 12.9722 BFGS: 76 13:44:00 -463.106649 15.2008 BFGS: 77 13:44:01 -467.817797 17.1864 BFGS: 78 13:44:01 -473.103616 18.9412 BFGS: 79 13:44:02 -476.967204 19.6347 BFGS: 80 13:44:02 -479.119567 16.7299 BFGS: 81 13:44:03 -481.664996 14.2401 BFGS: 82 13:44:03 -484.176739 11.1620 BFGS: 83 13:44:04 -486.669981 10.2690 BFGS: 84 13:44:04 -489.209683 11.6183 BFGS: 85 13:44:04 -491.931993 13.8214 BFGS: 86 13:44:05 -495.010065 16.5806 BFGS: 87 13:44:05 -498.630806 19.3607 BFGS: 88 13:44:06 -502.991880 22.0487 BFGS: 89 13:44:06 -508.148546 24.5216 BFGS: 90 13:44:07 -514.093549 26.8436 BFGS: 91 13:44:07 -518.921859 29.1741 BFGS: 92 13:44:08 -522.358897 28.1129 BFGS: 93 13:44:08 -525.112472 35.0880 BFGS: 94 13:44:08 -528.743804 33.7123 BFGS: 95 13:44:09 -531.401866 33.3436 BFGS: 96 13:44:09 -533.507196 32.8484 BFGS: 97 13:44:10 -535.761041 32.0156 BFGS: 98 13:44:10 -537.725869 31.0392 BFGS: 99 13:44:11 -539.837638 28.8617 BFGS: 100 13:44:11 -541.688902 26.7797 BFGS: 101 13:44:11 -543.192404 24.9197 BFGS: 102 13:44:12 -544.559863 24.9817 BFGS: 103 13:44:12 -546.178980 26.1901 BFGS: 104 13:44:13 -547.359790 26.3768 BFGS: 105 13:44:14 -548.549771 26.1446 BFGS: 106 13:44:14 -549.551254 25.5853 BFGS: 107 13:44:15 -550.394054 24.5603 BFGS: 108 13:44:15 -551.157389 23.9295 BFGS: 109 13:44:16 -551.869827 23.7548 BFGS: 110 13:44:16 -552.512837 24.1125 BFGS: 111 13:44:17 -552.992882 24.6173 BFGS: 112 13:44:17 -553.369724 24.8740 BFGS: 113 13:44:17 -553.821970 25.2176 BFGS: 114 13:44:18 -554.150380 25.2051 BFGS: 115 13:44:18 -554.385742 25.1770 BFGS: 116 13:44:19 -554.602027 24.9917 BFGS: 117 13:44:19 -554.791194 24.6648 BFGS: 118 13:44:20 -554.961021 24.3663 BFGS: 119 13:44:20 -555.113505 24.0567 BFGS: 120 13:44:21 -555.256766 23.8103 BFGS: 121 13:44:21 -555.394606 23.5835 BFGS: 122 13:44:22 -555.530920 23.3997 BFGS: 123 13:44:22 -555.667049 23.2337 BFGS: 124 13:44:22 -555.804217 23.0926 BFGS: 125 13:44:23 -555.942562 22.9643 BFGS: 126 13:44:23 -556.082301 22.8509 BFGS: 127 13:44:24 -556.223218 22.7465 BFGS: 128 13:44:24 -556.365230 22.6530 BFGS: 129 13:44:25 -556.507823 22.5643 BFGS: 130 13:44:25 -556.651091 22.4832 BFGS: 131 13:44:25 -556.794636 22.4069 BFGS: 132 13:44:26 -556.938209 22.3359 BFGS: 133 13:44:26 -557.081540 22.2687 BFGS: 134 13:44:27 -557.224323 22.2058 BFGS: 135 13:44:27 -557.366286 22.1452 BFGS: 136 13:44:28 -557.507097 22.0880 BFGS: 137 13:44:29 -557.646716 22.0328 BFGS: 138 13:44:29 -557.784901 21.9815 BFGS: 139 13:44:30 -557.921065 21.9292 BFGS: 140 13:44:30 -558.055323 21.8807 BFGS: 141 13:44:30 -558.187308 21.8308 BFGS: 142 13:44:31 -558.316995 21.7833 BFGS: 143 13:44:31 -558.444099 21.7343 BFGS: 144 13:44:32 -558.568628 21.6876 BFGS: 145 13:44:32 -558.690426 21.6398 BFGS: 146 13:44:33 -558.809465 21.5928 BFGS: 147 13:44:33 -558.925687 21.5450 BFGS: 148 13:44:34 -559.038984 21.4975 BFGS: 149 13:44:34 -559.149460 21.4490 BFGS: 150 13:44:35 -559.257132 21.4005 BFGS: 151 13:44:35 -559.362013 21.3511 BFGS: 152 13:44:36 -559.464157 21.3016 BFGS: 153 13:44:36 -559.563666 21.2513 BFGS: 154 13:44:36 -559.660444 21.2004 BFGS: 155 13:44:37 -559.754716 21.1492 BFGS: 156 13:44:37 -559.846515 21.0976 BFGS: 157 13:44:38 -559.935919 21.0455 BFGS: 158 13:44:38 -560.023005 20.9929 BFGS: 159 13:44:38 -560.107847 20.9400 BFGS: 160 13:44:39 -560.190520 20.8866 BFGS: 161 13:44:39 -560.271101 20.8329 BFGS: 162 13:44:39 -560.349665 20.7787 BFGS: 163 13:44:40 -560.426285 20.7243 BFGS: 164 13:44:40 -560.501031 20.6694 BFGS: 165 13:44:41 -560.573971 20.6143 BFGS: 166 13:44:41 -560.645143 20.5588 BFGS: 167 13:44:41 -560.714693 20.5031 BFGS: 168 13:44:41 -560.782622 20.4465 BFGS: 169 13:44:42 -560.849027 20.3902 BFGS: 170 13:44:43 -560.914210 20.3330 BFGS: 171 13:44:43 -560.977486 20.2736 BFGS: 172 13:44:44 -561.039583 20.2166 BFGS: 173 13:44:44 -561.100388 20.1586 BFGS: 174 13:44:44 -561.159896 20.1012 BFGS: 175 13:44:45 -561.218198 20.0425 BFGS: 176 13:44:45 -561.275429 19.9839 BFGS: 177 13:44:46 -561.331584 19.9251 BFGS: 178 13:44:46 -561.386636 19.8652 BFGS: 179 13:44:46 -561.440676 19.8054 BFGS: 180 13:44:47 -561.493743 19.7451 BFGS: 181 13:44:47 -561.545881 19.6847 BFGS: 182 13:44:48 -561.597128 19.6239 BFGS: 183 13:44:48 -561.647522 19.5629 BFGS: 184 13:44:49 -561.697141 19.5016 BFGS: 185 13:44:49 -561.745940 19.4400 BFGS: 186 13:44:49 -561.793953 19.3780 BFGS: 187 13:44:50 -561.841336 19.3161 BFGS: 188 13:44:50 -561.887974 19.2541 BFGS: 189 13:44:51 -561.934007 19.1904 BFGS: 190 13:44:52 -561.979415 19.1285 BFGS: 191 13:44:53 -562.024204 19.0658 BFGS: 192 13:44:53 -562.068421 19.0029 BFGS: 193 13:44:54 -562.112117 18.9399 BFGS: 194 13:44:55 -562.155234 18.8762 BFGS: 195 13:44:55 -562.198093 18.8057 BFGS: 196 13:44:55 -562.240126 18.7458 BFGS: 197 13:44:56 -562.281727 18.6834 BFGS: 198 13:44:56 -562.322917 18.6207 BFGS: 199 13:44:57 -562.363727 18.5572 BFGS: 200 13:44:57 -562.404179 18.4938 BFGS: 201 13:44:58 -562.444294 18.4300 BFGS: 202 13:44:59 -562.484140 18.3664 BFGS: 203 13:44:59 -562.523576 18.3029 BFGS: 204 13:45:00 -562.562734 18.2398 BFGS: 205 13:45:01 -562.601623 18.1762 BFGS: 206 13:45:01 -562.640272 18.1130 BFGS: 207 13:45:01 -562.678699 18.0497 BFGS: 208 13:45:02 -562.716923 17.9867 BFGS: 209 13:45:03 -562.754966 17.9239 BFGS: 210 13:45:03 -562.792786 17.8619 BFGS: 211 13:45:04 -562.830456 17.7995 BFGS: 212 13:45:04 -562.868009 17.7378 BFGS: 213 13:45:04 -562.905453 17.6761 BFGS: 214 13:45:05 -562.942807 17.6151 BFGS: 215 13:45:05 -562.980091 17.5543 BFGS: 216 13:45:06 -563.017509 17.4941 BFGS: 217 13:45:06 -563.054929 17.4357 BFGS: 218 13:45:07 -563.092159 17.3777 BFGS: 219 13:45:08 -563.129380 17.3183 BFGS: 220 13:45:08 -563.166618 17.2611 BFGS: 221 13:45:09 -563.203839 17.2034 BFGS: 222 13:45:09 -563.241120 17.1471 BFGS: 223 13:45:10 -563.278494 17.0907 BFGS: 224 13:45:10 -563.315979 17.0355 BFGS: 225 13:45:11 -563.353593 16.9805 BFGS: 226 13:45:11 -563.391346 16.9265 BFGS: 227 13:45:11 -563.429251 16.8730 BFGS: 228 13:45:12 -563.467331 16.8204 BFGS: 229 13:45:12 -563.505576 16.7687 BFGS: 230 13:45:12 -563.543994 16.7172 BFGS: 231 13:45:12 -563.582437 16.6664 BFGS: 232 13:45:13 -563.621011 16.6164 BFGS: 233 13:45:13 -563.659693 16.5670 BFGS: 234 13:45:13 -563.698442 16.5184 BFGS: 235 13:45:14 -563.737210 16.4704 BFGS: 236 13:45:14 -563.775964 16.4230 BFGS: 237 13:45:15 -563.814330 16.3767 BFGS: 238 13:45:15 -563.851192 16.3338 BFGS: 239 13:45:16 -563.886781 16.2939 BFGS: 240 13:45:16 -563.921989 16.2558 BFGS: 241 13:45:16 -563.958209 16.2175 BFGS: 242 13:45:16 -563.997466 16.1767 BFGS: 243 13:45:17 -564.042713 16.1303 BFGS: 244 13:45:17 -564.096796 16.0751 BFGS: 245 13:45:17 -564.163279 16.0103 BFGS: 246 13:45:18 -564.245650 15.9325 BFGS: 247 13:45:18 -564.346436 15.8426 BFGS: 248 13:45:19 -564.467476 15.7426 BFGS: 249 13:45:19 -564.609861 15.6386 BFGS: 250 13:45:19 -564.774673 15.5323 BFGS: 251 13:45:20 -564.963498 15.4253 BFGS: 252 13:45:20 -565.177503 15.3149 BFGS: 253 13:45:20 -565.414035 15.2106 BFGS: 254 13:45:20 -565.676159 15.1076 BFGS: 255 13:45:21 -565.967290 15.0114 BFGS: 256 13:45:21 -566.292589 14.9200 BFGS: 257 13:45:22 -566.657326 14.8381 BFGS: 258 13:45:22 -567.068474 14.7621 BFGS: 259 13:45:23 -567.531546 14.6968 BFGS: 260 13:45:23 -568.052738 14.6330 BFGS: 261 13:45:24 -568.633352 14.5738 BFGS: 262 13:45:24 -569.274422 14.5016 BFGS: 263 13:45:25 -569.965833 14.4158 BFGS: 264 13:45:25 -570.692646 14.2853 BFGS: 265 13:45:26 -571.412420 14.1130 BFGS: 266 13:45:27 -572.071791 13.9155 BFGS: 267 13:45:27 -572.574417 13.9266 BFGS: 268 13:45:28 -572.913789 14.0934 BFGS: 269 13:45:28 -573.148836 14.2640 BFGS: 270 13:45:28 -573.345332 14.2606 BFGS: 271 13:45:29 -573.521158 14.2130 BFGS: 272 13:45:29 -573.689884 14.0634 BFGS: 273 13:45:29 -573.848558 13.9393 BFGS: 274 13:45:29 -574.004478 13.7433 BFGS: 275 13:45:29 -574.151435 13.5864 BFGS: 276 13:45:30 -574.295383 13.3803 BFGS: 277 13:45:30 -574.425991 13.2071 BFGS: 278 13:45:31 -574.546216 13.0300 BFGS: 279 13:45:31 -574.658085 12.8656 BFGS: 280 13:45:31 -574.763412 12.7022 BFGS: 281 13:45:32 -574.863496 12.5426 BFGS: 282 13:45:32 -574.959359 12.3844 BFGS: 283 13:45:33 -575.051771 12.2281 BFGS: 284 13:45:33 -575.141283 12.0721 BFGS: 285 13:45:34 -575.228366 11.9175 BFGS: 286 13:45:34 -575.313319 11.7633 BFGS: 287 13:45:35 -575.396391 11.6092 BFGS: 288 13:45:35 -575.477791 11.4562 BFGS: 289 13:45:36 -575.557607 11.3035 BFGS: 290 13:45:36 -575.636017 11.1522 BFGS: 291 13:45:36 -575.713162 11.0022 BFGS: 292 13:45:37 -575.789158 10.8537 BFGS: 293 13:45:37 -575.864123 10.7068 BFGS: 294 13:45:38 -575.938164 10.5616 BFGS: 295 13:45:38 -576.011390 10.4183 BFGS: 296 13:45:39 -576.083880 10.2769 BFGS: 297 13:45:39 -576.155750 10.1374 BFGS: 298 13:45:40 -576.227032 9.9992 BFGS: 299 13:45:40 -576.297844 9.8633 BFGS: 300 13:45:40 -576.368282 9.7299 BFGS: 301 13:45:40 -576.438416 9.5983 BFGS: 302 13:45:41 -576.508338 9.4689 BFGS: 303 13:45:41 -576.578001 9.3408 BFGS: 304 13:45:41 -576.647629 9.2156 BFGS: 305 13:45:41 -576.717333 9.0922 BFGS: 306 13:45:41 -576.787255 8.9707 BFGS: 307 13:45:41 -576.857437 8.8512 BFGS: 308 13:45:42 -576.928189 8.7338 BFGS: 309 13:45:42 -576.999775 8.6194 BFGS: 310 13:45:42 -577.072290 8.5057 BFGS: 311 13:45:43 -577.146384 8.3964 BFGS: 312 13:45:43 -577.222539 8.2889 BFGS: 313 13:45:44 -577.299849 8.1857 BFGS: 314 13:45:45 -577.377089 8.0917 BFGS: 315 13:45:45 -577.454774 8.0055 BFGS: 316 13:45:46 -577.533647 7.9285 BFGS: 317 13:45:46 -577.614249 7.8604 BFGS: 318 13:45:46 -577.697836 7.8047 BFGS: 319 13:45:46 -577.785285 7.7600 BFGS: 320 13:45:46 -577.877627 7.7268 BFGS: 321 13:45:47 -577.975625 7.7048 BFGS: 322 13:45:47 -578.079876 7.6920 BFGS: 323 13:45:48 -578.190980 7.6893 BFGS: 324 13:45:49 -578.308844 7.6939 BFGS: 325 13:45:49 -578.433854 7.7048 BFGS: 326 13:45:50 -578.565436 7.7183 BFGS: 327 13:45:50 -578.704771 7.7410 BFGS: 328 13:45:51 -578.851387 7.7683 BFGS: 329 13:45:51 -579.005589 7.8003 BFGS: 330 13:45:52 -579.167648 7.8331 BFGS: 331 13:45:52 -579.340905 7.8891 BFGS: 332 13:45:53 -579.520720 7.9431 BFGS: 333 13:45:53 -579.708957 8.0013 BFGS: 334 13:45:54 -579.906722 8.0665 BFGS: 335 13:45:54 -580.114217 8.1362 BFGS: 336 13:45:55 -580.333949 8.2235 BFGS: 337 13:45:55 -580.558996 8.3040 BFGS: 338 13:45:56 -580.796536 8.3938 BFGS: 339 13:45:56 -581.046880 8.5150 BFGS: 340 13:45:57 -581.298414 8.5734 BFGS: 341 13:45:57 -581.518593 8.8240 BFGS: 342 13:45:58 -581.756937 8.8911 BFGS: 343 13:45:58 -582.004905 8.9909 BFGS: 344 13:45:59 -582.272813 9.1437 BFGS: 345 13:45:59 -582.512214 9.1994 BFGS: 346 13:46:00 -582.733432 9.2891 BFGS: 347 13:46:01 -583.004079 9.4446 BFGS: 348 13:46:01 -583.250787 9.5178 BFGS: 349 13:46:02 -583.477296 9.6352 BFGS: 350 13:46:02 -583.732365 9.7257 BFGS: 351 13:46:02 -583.971777 9.7786 BFGS: 352 13:46:03 -584.238583 9.8516 BFGS: 353 13:46:03 -584.520986 9.9189 BFGS: 354 13:46:04 -584.823419 9.9911 BFGS: 355 13:46:04 -585.148201 10.0635 BFGS: 356 13:46:05 -585.498789 10.1405 BFGS: 357 13:46:05 -585.880609 10.2200 BFGS: 358 13:46:06 -586.299176 10.3046 BFGS: 359 13:46:07 -586.763916 10.3937 BFGS: 360 13:46:07 -587.287559 10.4856 BFGS: 361 13:46:07 -587.898225 10.6081 BFGS: 362 13:46:08 -588.601408 10.7180 BFGS: 363 13:46:08 -589.441237 10.8319 BFGS: 364 13:46:09 -590.455425 10.9507 BFGS: 365 13:46:09 -591.682397 11.0717 BFGS: 366 13:46:09 -593.122624 11.1995 BFGS: 367 13:46:10 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4.7977 BFGS: 682 13:48:21 -651.195289 4.7928 BFGS: 683 13:48:22 -651.195382 4.7882 BFGS: 684 13:48:22 -651.195442 4.7849 BFGS: 685 13:48:22 -651.195480 4.7857 BFGS: 686 13:48:23 -651.195517 4.7891 BFGS: 687 13:48:23 -651.195542 4.7927 BFGS: 688 13:48:24 -651.195564 4.7962 BFGS: 689 13:48:24 -651.195579 4.7972 BFGS: 690 13:48:24 -651.195588 4.7966 BFGS: 691 13:48:25 -651.195593 4.7951 BFGS: 692 13:48:25 -651.195595 4.7938 BFGS: 693 13:48:26 -651.195596 4.7930 BFGS: 694 13:48:26 -651.195597 4.7924 BFGS: 695 13:48:27 -651.195597 4.7922 BFGS: 696 13:48:27 -651.195597 4.7920 BFGS: 697 13:48:28 -651.195597 4.7918 BFGS: 698 13:48:28 -651.195598 4.7915 BFGS: 699 13:48:29 -651.195600 4.7912 BFGS: 700 13:48:30 -651.195605 4.7909 BFGS: 701 13:48:30 -651.195617 4.7907 BFGS: 702 13:48:30 -651.195645 4.7906 BFGS: 703 13:48:30 -651.195715 4.7909 BFGS: 704 13:48:30 -651.195887 4.7921 BFGS: 705 13:48:31 -651.196312 4.7945 BFGS: 706 13:48:31 -651.197371 4.7988 BFGS: 707 13:48:31 -651.200037 4.8053 BFGS: 708 13:48:32 -651.206797 4.8127 BFGS: 709 13:48:32 -651.221925 4.8137 BFGS: 710 13:48:33 -651.239147 4.8049 BFGS: 711 13:48:34 -651.258553 4.7898 BFGS: 712 13:48:34 -651.279606 4.7709 BFGS: 713 13:48:35 -651.301875 4.7493 BFGS: 714 13:48:35 -651.325063 4.7258 BFGS: 715 13:48:36 -651.348965 4.7009 BFGS: 716 13:48:36 -651.373430 4.6748 BFGS: 717 13:48:37 -651.398348 4.6478 BFGS: 718 13:48:37 -651.423630 4.6201 BFGS: 719 13:48:38 -651.449209 4.5917 BFGS: 720 13:48:38 -651.475029 4.5626 BFGS: 721 13:48:39 -651.501040 4.5331 BFGS: 722 13:48:39 -651.527201 4.5030 BFGS: 723 13:48:39 -651.553476 4.4726 BFGS: 724 13:48:39 -651.579822 4.4423 BFGS: 725 13:48:39 -651.606230 4.4113 BFGS: 726 13:48:40 -651.632666 4.3799 BFGS: 727 13:48:41 -651.659104 4.3482 BFGS: 728 13:48:41 -651.685523 4.3162 BFGS: 729 13:48:42 -651.711904 4.2840 BFGS: 730 13:48:42 -651.738231 4.2516 BFGS: 731 13:48:43 -651.764486 4.2190 BFGS: 732 13:48:43 -651.790658 4.1862 BFGS: 733 13:48:44 -651.816732 4.1533 BFGS: 734 13:48:44 -651.842697 4.1202 BFGS: 735 13:48:45 -651.868544 4.0870 BFGS: 736 13:48:45 -651.894263 4.0536 BFGS: 737 13:48:45 -651.919846 4.0201 BFGS: 738 13:48:46 -651.945285 3.9865 BFGS: 739 13:48:46 -651.970575 3.9528 BFGS: 740 13:48:46 -651.995709 3.9190 BFGS: 741 13:48:47 -652.020681 3.8851 BFGS: 742 13:48:47 -652.045489 3.8512 BFGS: 743 13:48:48 -652.070126 3.8171 BFGS: 744 13:48:48 -652.094589 3.7830 BFGS: 745 13:48:49 -652.118875 3.7488 BFGS: 746 13:48:49 -652.142982 3.7146 BFGS: 747 13:48:49 -652.166905 3.6802 BFGS: 748 13:48:50 -652.190644 3.6459 BFGS: 749 13:48:50 -652.214196 3.6114 BFGS: 750 13:48:50 -652.237558 3.5769 BFGS: 751 13:48:50 -652.260731 3.5424 BFGS: 752 13:48:50 -652.283711 3.5078 BFGS: 753 13:48:51 -652.306497 3.4732 BFGS: 754 13:48:51 -652.329089 3.4385 BFGS: 755 13:48:51 -652.351485 3.4038 BFGS: 756 13:48:52 -652.373684 3.3690 BFGS: 757 13:48:52 -652.395686 3.3343 BFGS: 758 13:48:53 -652.417489 3.2994 BFGS: 759 13:48:53 -652.439093 3.2646 BFGS: 760 13:48:54 -652.460497 3.2297 BFGS: 761 13:48:54 -652.481700 3.1948 BFGS: 762 13:48:55 -652.502703 3.1599 BFGS: 763 13:48:55 -652.523503 3.1249 BFGS: 764 13:48:56 -652.544102 3.0899 BFGS: 765 13:48:57 -652.564498 3.0549 BFGS: 766 13:48:57 -652.584691 3.0199 BFGS: 767 13:48:57 -652.604680 2.9849 BFGS: 768 13:48:58 -652.624466 2.9498 BFGS: 769 13:48:58 -652.644048 2.9148 BFGS: 770 13:48:58 -652.663426 2.8797 BFGS: 771 13:48:59 -652.682599 2.8446 BFGS: 772 13:49:00 -652.701567 2.8095 BFGS: 773 13:49:00 -652.720329 2.7744 BFGS: 774 13:49:01 -652.738887 2.7393 BFGS: 775 13:49:02 -652.757238 2.7043 BFGS: 776 13:49:02 -652.775384 2.6692 BFGS: 777 13:49:02 -652.793324 2.6341 BFGS: 778 13:49:03 -652.811057 2.5990 BFGS: 779 13:49:03 -652.828584 2.5640 BFGS: 780 13:49:04 -652.845905 2.5289 BFGS: 781 13:49:04 -652.863018 2.4939 BFGS: 782 13:49:05 -652.879903 2.4590 BFGS: 783 13:49:05 -652.896594 2.4243 BFGS: 784 13:49:06 -652.913080 2.3894 BFGS: 785 13:49:07 -652.929361 2.3545 BFGS: 786 13:49:07 -652.945431 2.3197 BFGS: 787 13:49:08 -652.961297 2.2849 BFGS: 788 13:49:08 -652.976957 2.2501 BFGS: 789 13:49:08 -652.992410 2.2154 BFGS: 790 13:49:09 -653.007656 2.1807 BFGS: 791 13:49:10 -653.022694 2.1460 BFGS: 792 13:49:11 -653.037526 2.1115 BFGS: 793 13:49:11 -653.052150 2.0769 BFGS: 794 13:49:11 -653.066566 2.0425 BFGS: 795 13:49:12 -653.080775 2.0255 BFGS: 796 13:49:12 -653.094776 2.0126 BFGS: 797 13:49:12 -653.108569 1.9996 BFGS: 798 13:49:13 -653.122154 1.9866 BFGS: 799 13:49:13 -653.135531 1.9736 BFGS: 800 13:49:14 -653.148700 1.9605 BFGS: 801 13:49:14 -653.161661 1.9475 BFGS: 802 13:49:14 -653.174414 1.9344 BFGS: 803 13:49:15 -653.186958 1.9213 BFGS: 804 13:49:15 -653.199294 1.9082 BFGS: 805 13:49:16 -653.211423 1.8951 BFGS: 806 13:49:16 -653.223343 1.8819 BFGS: 807 13:49:16 -653.235055 1.8688 BFGS: 808 13:49:17 -653.246559 1.8556 BFGS: 809 13:49:17 -653.257855 1.8424 BFGS: 810 13:49:18 -653.268943 1.8292 BFGS: 811 13:49:18 -653.279824 1.8160 BFGS: 812 13:49:19 -653.290496 1.8027 BFGS: 813 13:49:19 -653.300961 1.7894 BFGS: 814 13:49:19 -653.311219 1.7761 BFGS: 815 13:49:19 -653.321269 1.7628 BFGS: 816 13:49:19 -653.331113 1.7495 BFGS: 817 13:49:20 -653.340749 1.7362 BFGS: 818 13:49:20 -653.350178 1.7228 BFGS: 819 13:49:20 -653.359401 1.7095 BFGS: 820 13:49:21 -653.368417 1.6961 BFGS: 821 13:49:21 -653.377227 1.6827 BFGS: 822 13:49:22 -653.385831 1.6693 BFGS: 823 13:49:22 -653.394229 1.6558 BFGS: 824 13:49:22 -653.402422 1.6424 BFGS: 825 13:49:23 -653.410410 1.6289 BFGS: 826 13:49:23 -653.418193 1.6154 BFGS: 827 13:49:24 -653.425778 1.6019 BFGS: 828 13:49:24 -653.433167 1.5914 BFGS: 829 13:49:24 -653.440352 1.5776 BFGS: 830 13:49:25 -653.447340 1.5643 BFGS: 831 13:49:26 -653.454127 1.5507 BFGS: 832 13:49:26 -653.460714 1.5371 BFGS: 833 13:49:27 -653.467100 1.5235 BFGS: 834 13:49:27 -653.473286 1.5099 BFGS: 835 13:49:27 -653.479272 1.4962 BFGS: 836 13:49:28 -653.485058 1.4825 BFGS: 837 13:49:28 -653.490646 1.4702 BFGS: 838 13:49:29 -653.496033 1.4868 BFGS: 839 13:49:30 -653.501223 1.5026 BFGS: 840 13:49:30 -653.506218 1.5183 BFGS: 841 13:49:31 -653.511016 1.5341 BFGS: 842 13:49:32 -653.515619 1.5498 BFGS: 843 13:49:32 -653.520028 1.5654 BFGS: 844 13:49:32 -653.524243 1.5810 BFGS: 845 13:49:33 -653.528266 1.5965 BFGS: 846 13:49:33 -653.532097 1.6120 BFGS: 847 13:49:33 -653.535737 1.6274 BFGS: 848 13:49:34 -653.539189 1.6428 BFGS: 849 13:49:34 -653.542453 1.6580 BFGS: 850 13:49:35 -653.545528 1.6744 BFGS: 851 13:49:35 -653.548421 1.6895 BFGS: 852 13:49:36 -653.551132 1.7044 BFGS: 853 13:49:36 -653.553663 1.7192 BFGS: 854 13:49:37 -653.556016 1.7340 BFGS: 855 13:49:37 -653.558193 1.7486 BFGS: 856 13:49:38 -653.560197 1.7631 BFGS: 857 13:49:38 -653.562031 1.7775 BFGS: 858 13:49:39 -653.563698 1.7918 BFGS: 859 13:49:39 -653.565201 1.8059 BFGS: 860 13:49:40 -653.566547 1.8199 BFGS: 861 13:49:40 -653.567742 1.8337 BFGS: 862 13:49:40 -653.568787 1.8470 BFGS: 863 13:49:41 -653.569691 1.8603 BFGS: 864 13:49:41 -653.570463 1.8735 BFGS: 865 13:49:41 -653.571108 1.8870 BFGS: 866 13:49:42 -653.571634 1.8990 BFGS: 867 13:49:42 -653.572052 1.9120 BFGS: 868 13:49:42 -653.572370 1.9249 BFGS: 869 13:49:42 -653.572595 1.9388 BFGS: 870 13:49:42 -653.572711 1.9498 BFGS: 871 13:49:42 -653.572764 1.9598 BFGS: 872 13:49:42 -653.572794 1.9663 BFGS: 873 13:49:42 -653.572839 1.9763 BFGS: 874 13:49:42 -653.572876 1.9814 BFGS: 875 13:49:42 -653.572905 1.9807 BFGS: 876 13:49:43 -653.572918 1.9760 BFGS: 877 13:49:43 -653.572928 1.9707 BFGS: 878 13:49:43 -653.572940 1.9643 BFGS: 879 13:49:43 -653.572967 1.9544 BFGS: 880 13:49:43 -653.573032 1.9386 BFGS: 881 13:49:43 -653.573195 1.9140 BFGS: 882 13:49:43 -653.573603 1.8759 BFGS: 883 13:49:43 -653.574632 1.8184 BFGS: 884 13:49:43 -653.577229 1.7303 BFGS: 885 13:49:43 -653.583733 1.5941 BFGS: 886 13:49:44 -653.589707 1.5284 BFGS: 887 13:49:44 -653.595494 1.4876 BFGS: 888 13:49:44 -653.601414 1.4564 BFGS: 889 13:49:44 -653.607499 1.4298 BFGS: 890 13:49:44 -653.613732 1.4059 BFGS: 891 13:49:44 -653.620088 1.3836 BFGS: 892 13:49:45 -653.626541 1.3624 BFGS: 893 13:49:45 -653.633064 1.3419 BFGS: 894 13:49:45 -653.639636 1.3219 BFGS: 895 13:49:45 -653.646235 1.3023 BFGS: 896 13:49:46 -653.652842 1.2830 BFGS: 897 13:49:47 -653.659441 1.2638 BFGS: 898 13:49:47 -653.666017 1.2448 BFGS: 899 13:49:47 -653.672557 1.2259 BFGS: 900 13:49:48 -653.679051 1.2070 BFGS: 901 13:49:48 -653.685490 1.1882 BFGS: 902 13:49:49 -653.691865 1.1694 BFGS: 903 13:49:49 -653.698171 1.1506 BFGS: 904 13:49:49 -653.704401 1.1318 BFGS: 905 13:49:50 -653.710550 1.1129 BFGS: 906 13:49:51 -653.716616 1.0940 BFGS: 907 13:49:51 -653.722594 1.0751 BFGS: 908 13:49:52 -653.728481 1.0562 BFGS: 909 13:49:52 -653.734276 1.0372 BFGS: 910 13:49:53 -653.739976 1.0181 BFGS: 911 13:49:53 -653.745579 0.9990 BFGS: 912 13:49:54 -653.751084 0.9799 BFGS: 913 13:49:54 -653.756490 0.9607 BFGS: 914 13:49:54 -653.761794 0.9414 BFGS: 915 13:49:55 -653.766997 0.9220 BFGS: 916 13:49:56 -653.772097 0.9026 BFGS: 917 13:49:56 -653.777093 0.8832 BFGS: 918 13:49:57 -653.781984 0.8637 BFGS: 919 13:49:58 -653.786770 0.8441 BFGS: 920 13:49:58 -653.791435 0.8246 BFGS: 921 13:49:58 -653.796002 0.8049 BFGS: 922 13:49:59 -653.800466 0.7851 BFGS: 923 13:49:59 -653.804824 0.7653 BFGS: 924 13:50:00 -653.809074 0.7453 BFGS: 925 13:50:00 -653.813214 0.7254 BFGS: 926 13:50:00 -653.817245 0.7053 BFGS: 927 13:50:01 -653.821166 0.6852 BFGS: 928 13:50:01 -653.824975 0.6650 BFGS: 929 13:50:01 -653.828673 0.6448 BFGS: 930 13:50:01 -653.832258 0.6244 BFGS: 931 13:50:01 -653.835731 0.6040 BFGS: 932 13:50:01 -653.839090 0.5836 BFGS: 933 13:50:01 -653.842336 0.5631 BFGS: 934 13:50:01 -653.845467 0.5425 BFGS: 935 13:50:01 -653.848483 0.5218 BFGS: 936 13:50:02 -653.851383 0.5011 BFGS: 937 13:50:02 -653.854168 0.4803 BFGS: 938 13:50:02 -653.856835 0.4594 BFGS: 939 13:50:02 -653.859386 0.4385 BFGS: 940 13:50:02 -653.861818 0.4175 BFGS: 941 13:50:02 -653.864132 0.3964 BFGS: 942 13:50:02 -653.866328 0.3753 BFGS: 943 13:50:02 -653.868403 0.3540 BFGS: 944 13:50:02 -653.870359 0.3327 BFGS: 945 13:50:02 -653.872194 0.3114 BFGS: 946 13:50:02 -653.873908 0.2899 BFGS: 947 13:50:02 -653.875501 0.2684 BFGS: 948 13:50:02 -653.876971 0.2468 BFGS: 949 13:50:02 -653.878318 0.2252 BFGS: 950 13:50:02 -653.879541 0.2034 BFGS: 951 13:50:03 -653.880641 0.1816 BFGS: 952 13:50:03 -653.881616 0.1597 BFGS: 953 13:50:03 -653.882465 0.1377 BFGS: 954 13:50:03 -653.883189 0.1157 BFGS: 955 13:50:03 -653.883786 0.0935 BFGS: 956 13:50:03 -653.884259 0.0712 BFGS: 957 13:50:03 -653.884600 0.0513 BFGS: 958 13:50:03 -653.884820 0.0287 BFGS: 959 13:50:03 -653.884915 0.0056 BFGS: 960 13:50:03 -653.884919 0.0006 BFGS: 961 13:50:03 -653.884919 0.0002 BFGS: 962 13:50:03 -653.884919 0.0001 BFGS: 963 13:50:03 -653.884919 0.0001 BFGS: 964 13:50:03 -653.884919 0.0000 BFGS: 965 13:50:04 -653.884919 0.0000 BFGS: 966 13:50:04 -653.884919 0.0000 BFGS: 967 13:50:04 -653.884919 0.0000 BFGS: 968 13:50:04 -653.884919 0.0000 BFGS: 969 13:50:04 -653.884919 0.0000 BFGS: 970 13:50:04 -653.884919 0.0000 BFGS: 971 13:50:04 -653.884919 0.0000 BFGS: 972 13:50:04 -653.884919 0.0000 BFGS: 973 13:50:04 -653.884919 0.0000 BFGS: 974 13:50:04 -653.884919 0.0000 Minimization converged after 974 steps. Maximum force component: 9.53252766878462e-09 eV/Angstrom Maximum stress component: 8.428605927703077e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.05775046e-01 4.94224954e-01 5.32194815e-01] [5.05775046e-01 1.15500928e-02 5.32194815e-01] [9.88449907e-01 4.94224954e-01 5.32194815e-01] [1.72441713e-01 8.27558287e-01 8.65528149e-01] [1.72441713e-01 3.44883426e-01 8.65528149e-01] [6.55116574e-01 8.27558287e-01 8.65528149e-01] [8.39108380e-01 1.60891620e-01 1.98861482e-01] [8.39108380e-01 6.78216759e-01 1.98861482e-01] [3.21783241e-01 1.60891620e-01 1.98861482e-01] [1.70425096e-01 8.29574904e-01 6.38322494e-01] [1.70425096e-01 3.40850191e-01 6.38322494e-01] [6.59149809e-01 8.29574904e-01 6.38322494e-01] [8.37091762e-01 1.62908238e-01 9.71655827e-01] [8.37091762e-01 6.74183525e-01 9.71655827e-01] [3.25816475e-01 1.62908238e-01 9.71655827e-01] [5.03758429e-01 4.96241571e-01 3.04989161e-01] [5.03758429e-01 7.51685809e-03 3.04989161e-01] [9.92483142e-01 4.96241571e-01 3.04989161e-01] [4.84243841e-01 5.15756159e-01 7.52580558e-01] [4.84243841e-01 9.68487682e-01 7.52580558e-01] [3.15123175e-02 5.15756159e-01 7.52580558e-01] [1.50910508e-01 8.49089492e-01 8.59138914e-02] [1.50910508e-01 3.01821016e-01 8.59138914e-02] [6.98178984e-01 8.49089492e-01 8.59138914e-02] [8.17577175e-01 1.82422825e-01 4.19247225e-01] [8.17577175e-01 6.35154349e-01 4.19247225e-01] [3.64845651e-01 1.82422825e-01 4.19247225e-01] [2.33701105e-17 2.14314394e-16 6.67736739e-01] [6.66666667e-01 3.33333333e-01 1.07007229e-03] [3.33333333e-01 6.66666667e-01 3.34403406e-01] [4.97170573e-17 2.14314394e-16 8.83370526e-01] [6.66666667e-01 3.33333333e-01 2.16703859e-01] [3.33333333e-01 6.66666667e-01 5.50037193e-01] [8.88533097e-17 2.14314394e-16 4.51129453e-01] [6.66666667e-01 3.33333333e-01 7.84462787e-01] [3.33333333e-01 6.66666667e-01 1.17796120e-01] [2.43050143e-17 1.42876262e-16 9.47070646e-01] [6.66666667e-01 3.33333333e-01 2.80403979e-01] [3.33333333e-01 6.66666667e-01 6.13737313e-01] [3.84300184e-17 1.42876262e-16 1.16966177e-02] [6.66666667e-01 3.33333333e-01 3.45029951e-01] [3.33333333e-01 6.66666667e-01 6.78363284e-01] [5.27097078e-17 1.42876262e-16 2.38555110e-01] [6.66666667e-01 3.33333333e-01 5.71888443e-01] [3.33333333e-01 6.66666667e-01 9.05221776e-01] [6.09623050e-01 3.90376950e-01 8.36209837e-01] [6.09623050e-01 2.19246100e-01 8.36209837e-01] [7.80753900e-01 3.90376950e-01 8.36209837e-01] [2.76289717e-01 7.23710283e-01 1.69543171e-01] [2.76289717e-01 5.52579433e-01 1.69543171e-01] [4.47420567e-01 7.23710283e-01 1.69543171e-01] [9.42956383e-01 5.70436167e-02 5.02876504e-01] [9.42956383e-01 8.85912767e-01 5.02876504e-01] [1.14087233e-01 5.70436167e-02 5.02876504e-01] [5.66597681e-02 9.43340232e-01 7.20313555e-01] [5.66597681e-02 1.13319536e-01 7.20313555e-01] [8.86680464e-01 9.43340232e-01 7.20313555e-01] [7.23326435e-01 2.76673565e-01 5.36468878e-02] [7.23326435e-01 4.46652870e-01 5.36468878e-02] [5.53347130e-01 2.76673565e-01 5.36468878e-02] [3.89993101e-01 6.10006899e-01 3.86980221e-01] [3.89993101e-01 7.79986203e-01 3.86980221e-01] [2.20013797e-01 6.10006899e-01 3.86980221e-01] [6.09639461e-01 3.90360539e-01 6.23792436e-01] [6.09639461e-01 2.19278921e-01 6.23792436e-01] [7.80721079e-01 3.90360539e-01 6.23792436e-01] [2.76306127e-01 7.23693873e-01 9.57125770e-01] [2.76306127e-01 5.52612254e-01 9.57125770e-01] [4.47387746e-01 7.23693873e-01 9.57125770e-01] [9.42972794e-01 5.70272061e-02 2.90459103e-01] [9.42972794e-01 8.85945588e-01 2.90459103e-01] [1.14054412e-01 5.70272061e-02 2.90459103e-01] [1.52563679e-17 2.14314394e-16 5.79639153e-01] [6.66666667e-01 3.33333333e-01 9.12972486e-01] [3.33333333e-01 6.66666667e-01 2.46305819e-01] [4.17589200e-17 2.14314394e-16 7.97235993e-01] [6.66666667e-01 3.33333333e-01 1.30569326e-01] [3.33333333e-01 6.66666667e-01 4.63902659e-01] [8.07183063e-17 2.14314394e-16 3.66787310e-01] [6.66666667e-01 3.33333333e-01 7.00120643e-01] [3.33333333e-01 6.66666667e-01 3.34539765e-02]] cellpar = Cell([[7.7418917559281235, 1.9167884614688808e-17, -5.211992019159193e-15], [-3.8709458779640618, 6.704674933982951, -1.2118495976016507e-14], [-1.5225861807928408e-14, -4.98615181044485e-14, 20.583559431895523]]) forces = [[-1.34470911e-10 7.76368164e-11 -3.01916381e-10] [ 2.06168826e-25 -1.55273633e-10 -3.01916381e-10] [ 1.34470911e-10 7.76368164e-11 -3.01916381e-10] [-1.34470911e-10 7.76368164e-11 -3.01916381e-10] [ 2.31184228e-25 -1.55273633e-10 -3.01916381e-10] [ 1.34470911e-10 7.76368164e-11 -3.01916381e-10] [-1.34470911e-10 7.76368164e-11 -3.01916381e-10] [ 2.18259531e-25 -1.55273633e-10 -3.01916381e-10] [ 1.34470911e-10 7.76368164e-11 -3.01916381e-10] [ 3.24594851e-09 -1.87404925e-09 4.96598839e-10] [-3.03565979e-25 3.74809849e-09 4.96598839e-10] [-3.24594851e-09 -1.87404925e-09 4.96598839e-10] [ 3.24594851e-09 -1.87404925e-09 4.96598839e-10] [-3.03565979e-25 3.74809849e-09 4.96598839e-10] [-3.24594851e-09 -1.87404925e-09 4.96598839e-10] [ 3.24594851e-09 -1.87404925e-09 4.96598839e-10] [ 1.10024327e-25 3.74809849e-09 4.96598839e-10] [-3.24594851e-09 -1.87404925e-09 4.96598839e-10] [-6.88376041e-10 3.97434093e-10 -8.12457513e-10] [ 5.25633558e-25 -7.94868185e-10 -8.12457513e-10] [ 6.88376041e-10 3.97434093e-10 -8.12457513e-10] [-6.88376041e-10 3.97434093e-10 -8.12457513e-10] [ 4.22235981e-25 -7.94868185e-10 -8.12457513e-10] [ 6.88376041e-10 3.97434093e-10 -8.12457513e-10] [-6.88376041e-10 3.97434093e-10 -8.12457513e-10] [ 6.25695164e-25 -7.94868185e-10 -8.12457513e-10] [ 6.88376041e-10 3.97434093e-10 -8.12457513e-10] [ 3.87834050e-24 1.27007553e-23 -5.24305640e-09] [ 3.87834050e-24 1.27007553e-23 -5.24305640e-09] [ 3.87834050e-24 1.27007553e-23 -5.24305640e-09] [ 3.66622383e-24 1.20061175e-23 -4.95629981e-09] [ 3.66622383e-24 1.20061175e-23 -4.95629981e-09] [ 3.66622383e-24 1.20061175e-23 -4.95629981e-09] [-6.53357738e-24 -2.13962271e-23 8.83266580e-09] [-6.53357738e-24 -2.13962271e-23 8.83266580e-09] [-6.53358824e-24 -2.13962271e-23 8.83266580e-09] [-7.50886076e-25 -2.45894075e-24 1.01509424e-09] [-7.50896934e-25 -2.45894075e-24 1.01509424e-09] [-7.50886076e-25 -2.45894075e-24 1.01509424e-09] [-1.99891682e-24 -6.54600800e-24 2.70229113e-09] [-1.99891953e-24 -6.54600800e-24 2.70229113e-09] [-1.99891682e-24 -6.54600800e-24 2.70229113e-09] [-2.90345782e-24 -9.50821810e-24 3.92513064e-09] [-2.90346325e-24 -9.50821810e-24 3.92513064e-09] [-2.90345782e-24 -9.50821810e-24 3.92513064e-09] [ 1.00840718e-09 -5.82204156e-10 -4.81364598e-09] [ 3.60009832e-24 1.16440831e-09 -4.81364598e-09] [-1.00840718e-09 -5.82204156e-10 -4.81364598e-09] [ 1.00840718e-09 -5.82204156e-10 -4.81364598e-09] [ 3.70349590e-24 1.16440831e-09 -4.81364598e-09] [-1.00840718e-09 -5.82204156e-10 -4.81364598e-09] [ 1.00840718e-09 -5.82204156e-10 -4.81364598e-09] [ 3.70349590e-24 1.16440831e-09 -4.81364598e-09] [-1.00840718e-09 -5.82204156e-10 -4.81364598e-09] [-1.56156993e-09 9.01572817e-10 1.38356789e-09] [-1.27560454e-24 -1.80314563e-09 1.38356789e-09] [ 1.56156993e-09 9.01572817e-10 1.38356789e-09] [-1.56156993e-09 9.01572817e-10 1.38356789e-09] [-1.07548133e-24 -1.80314563e-09 1.38356789e-09] [ 1.56156993e-09 9.01572817e-10 1.38356789e-09] [-1.56156993e-09 9.01572817e-10 1.38356789e-09] [-6.68562968e-25 -1.80314563e-09 1.38356789e-09] [ 1.56156993e-09 9.01572817e-10 1.38356789e-09] [ 1.51178371e-09 -8.72828731e-10 1.24190899e-09] [-1.16796036e-24 1.74565746e-09 1.24190899e-09] [-1.51178371e-09 -8.72828731e-10 1.24190899e-09] [ 1.51178371e-09 -8.72828731e-10 1.24190899e-09] [-7.61041999e-25 1.74565746e-09 1.24190899e-09] [-1.51178371e-09 -8.72828731e-10 1.24190899e-09] [ 1.51178371e-09 -8.72828731e-10 1.24190899e-09] [-1.17463230e-24 1.74565746e-09 1.24190899e-09] [-1.51178371e-09 -8.72828731e-10 1.24190899e-09] [-7.05130468e-24 -2.30915504e-23 9.53252767e-09] [-7.05130468e-24 -2.30915504e-23 9.53252767e-09] [-7.05130468e-24 -2.30915504e-23 9.53252767e-09] [ 2.45362972e-24 8.03512498e-24 -3.31701639e-09] [ 2.45362972e-24 8.03512498e-24 -3.31701639e-09] [ 2.45362972e-24 8.03512498e-24 -3.31701639e-09] [ 3.01321088e-24 9.86762756e-24 -4.07350009e-09] [ 3.01320817e-24 9.86762756e-24 -4.07350009e-09] [ 3.01320817e-24 9.86762756e-24 -4.07350009e-09]] stress = [ 2.03586000e-11 2.03586000e-11 8.42860593e-11 3.54665800e-25 -1.36466561e-25 -4.60978344e-27] energy per atom = -8.072653318580278 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.17462266 0.82537734 0.33036888] [0.8248882 0.1751118 0.11712935] [0.50820328 0.49179672 0.22957727] [0. 0. 0.16932263] [0. 0. 0.59781366] [0. 0. 0.84951157] [0. 0. 0.07438753] [0. 0. 0.72518771] [0. 0. 0.37923781] [0.8748637 0.1251363 0.25562277] [0.45915461 0.54084539 0.13351363] [0.53927716 0.46072284 0.32490227] [0. 0. 0.01095033] [0. 0. 0.44448765] [0. 0. 0.2322586 ]] spacegroup = 160 cell = [[7.0905, 0, 0], [-3.54525, 6.1405531255336, 0], [0, 0, 25.7797]] ========================================= Step Time Energy fmax BFGS: 0 13:50:07 -343.159389 35.2626 BFGS: 1 13:50:07 -366.100058 14.6878 BFGS: 2 13:50:07 -372.420445 29.6599 BFGS: 3 13:50:07 -380.750661 12.8250 BFGS: 4 13:50:07 -386.919640 10.3234 BFGS: 5 13:50:07 -390.063940 6.3186 BFGS: 6 13:50:07 -392.216452 2.9405 BFGS: 7 13:50:07 -393.516298 2.2700 BFGS: 8 13:50:08 -394.456000 2.2377 BFGS: 9 13:50:08 -395.135596 2.1506 BFGS: 10 13:50:08 -395.680795 2.0530 BFGS: 11 13:50:08 -396.158069 1.9644 BFGS: 12 13:50:08 -396.608180 1.8904 BFGS: 13 13:50:08 -397.052826 1.8286 BFGS: 14 13:50:08 -397.504386 1.9930 BFGS: 15 13:50:08 -397.964510 2.2212 BFGS: 16 13:50:08 -398.430594 2.4430 BFGS: 17 13:50:08 -398.924735 2.6568 BFGS: 18 13:50:08 -399.478959 3.2186 BFGS: 19 13:50:08 -400.161925 3.8345 BFGS: 20 13:50:08 -401.096935 4.6789 BFGS: 21 13:50:08 -402.556636 5.8433 BFGS: 22 13:50:08 -404.854333 7.2950 BFGS: 23 13:50:08 -407.643904 7.5710 BFGS: 24 13:50:08 -410.186825 4.0923 BFGS: 25 13:50:08 -411.363131 9.7044 BFGS: 26 13:50:09 -412.386047 7.1002 BFGS: 27 13:50:09 -413.112620 6.5586 BFGS: 28 13:50:09 -413.742986 6.2953 BFGS: 29 13:50:09 -414.326649 5.4478 BFGS: 30 13:50:09 -414.869731 4.6277 BFGS: 31 13:50:09 -415.367588 3.4442 BFGS: 32 13:50:09 -415.824651 2.6246 BFGS: 33 13:50:09 -416.253944 2.5211 BFGS: 34 13:50:09 -416.670747 2.4165 BFGS: 35 13:50:09 -417.087847 2.2976 BFGS: 36 13:50:09 -417.511423 2.9251 BFGS: 37 13:50:09 -417.937923 4.3779 BFGS: 38 13:50:09 -418.360726 5.9759 BFGS: 39 13:50:09 -418.753909 7.8375 BFGS: 40 13:50:09 -419.091625 9.5962 BFGS: 41 13:50:09 -419.550342 9.9795 BFGS: 42 13:50:09 -420.091338 9.9278 BFGS: 43 13:50:09 -420.641784 9.4775 BFGS: 44 13:50:09 -421.178045 9.2142 BFGS: 45 13:50:09 -421.779001 8.3169 BFGS: 46 13:50:10 -422.396204 8.0606 BFGS: 47 13:50:10 -423.042183 7.6331 BFGS: 48 13:50:10 -423.591204 8.0248 BFGS: 49 13:50:10 -424.185087 8.0421 BFGS: 50 13:50:10 -424.830394 7.4991 BFGS: 51 13:50:10 -425.418443 7.7619 BFGS: 52 13:50:10 -426.011210 8.0723 BFGS: 53 13:50:11 -426.608026 8.3680 BFGS: 54 13:50:11 -427.210623 8.7116 BFGS: 55 13:50:11 -427.817786 9.0196 BFGS: 56 13:50:11 -428.428239 9.3932 BFGS: 57 13:50:11 -429.042180 9.6968 BFGS: 58 13:50:12 -429.654131 10.1525 BFGS: 59 13:50:12 -430.193744 10.9534 BFGS: 60 13:50:13 -430.899708 11.0247 BFGS: 61 13:50:13 -431.570373 11.5942 BFGS: 62 13:50:13 -432.274022 11.7679 BFGS: 63 13:50:14 -432.942990 12.4320 BFGS: 64 13:50:14 -433.684087 11.9500 BFGS: 65 13:50:15 -434.402146 12.3170 BFGS: 66 13:50:15 -435.257273 12.7928 BFGS: 67 13:50:16 -435.981799 13.1277 BFGS: 68 13:50:16 -436.708205 13.4623 BFGS: 69 13:50:16 -437.433543 13.7671 BFGS: 70 13:50:17 -438.160516 14.0289 BFGS: 71 13:50:17 -438.892870 14.2441 BFGS: 72 13:50:17 -439.636053 14.6796 BFGS: 73 13:50:18 -440.395526 15.3983 BFGS: 74 13:50:18 -441.178239 16.1392 BFGS: 75 13:50:19 -441.989324 16.9319 BFGS: 76 13:50:19 -442.831926 17.7841 BFGS: 77 13:50:20 -443.700102 18.7330 BFGS: 78 13:50:20 -444.571449 19.7688 BFGS: 79 13:50:21 -445.386111 20.9140 BFGS: 80 13:50:22 -446.035948 22.0088 BFGS: 81 13:50:23 -446.393904 24.6848 BFGS: 82 13:50:23 -446.526187 24.3201 BFGS: 83 13:50:24 -446.771613 25.4763 BFGS: 84 13:50:24 -446.856026 22.5585 BFGS: 85 13:50:25 -446.948718 23.6699 BFGS: 86 13:50:26 -447.108198 24.7693 BFGS: 87 13:50:26 -447.253236 25.0248 BFGS: 88 13:50:27 -447.482332 24.3557 BFGS: 89 13:50:27 -447.720149 23.6024 BFGS: 90 13:50:28 -447.974210 22.7484 BFGS: 91 13:50:28 -448.244489 21.8404 BFGS: 92 13:50:28 -448.535263 20.8531 BFGS: 93 13:50:29 -448.854860 19.7747 BFGS: 94 13:50:29 -449.217424 18.6182 BFGS: 95 13:50:30 -449.646195 17.3736 BFGS: 96 13:50:30 -450.160014 16.0827 BFGS: 97 13:50:31 -450.782534 14.7635 BFGS: 98 13:50:31 -451.483841 13.5376 BFGS: 99 13:50:32 -452.209717 12.4818 BFGS: 100 13:50:33 -453.142393 11.6370 BFGS: 101 13:50:33 -454.427040 11.0458 BFGS: 102 13:50:33 -456.435581 10.8565 BFGS: 103 13:50:34 -458.922506 10.6294 BFGS: 104 13:50:35 -461.496791 10.3011 BFGS: 105 13:50:35 -462.463875 9.9721 BFGS: 106 13:50:36 -463.212707 9.1354 BFGS: 107 13:50:36 -463.926008 8.7160 BFGS: 108 13:50:37 -464.628681 7.8148 BFGS: 109 13:50:37 -465.215395 7.5819 BFGS: 110 13:50:38 -465.743109 7.2228 BFGS: 111 13:50:38 -466.280543 6.7996 BFGS: 112 13:50:38 -466.822560 6.2872 BFGS: 113 13:50:39 -467.364688 5.6954 BFGS: 114 13:50:39 -467.869034 5.2885 BFGS: 115 13:50:39 -468.322045 4.8792 BFGS: 116 13:50:39 -468.712552 4.4092 BFGS: 117 13:50:40 -469.055656 3.8807 BFGS: 118 13:50:41 -469.363259 3.3258 BFGS: 119 13:50:41 -469.653394 2.7477 BFGS: 120 13:50:42 -469.935376 2.1683 BFGS: 121 13:50:42 -470.221098 1.5894 BFGS: 122 13:50:43 -470.484160 1.5220 BFGS: 123 13:50:43 -470.979760 1.7706 BFGS: 124 13:50:44 -471.655624 2.3173 BFGS: 125 13:50:44 -472.635176 3.4492 BFGS: 126 13:50:44 -474.013673 4.5793 BFGS: 127 13:50:45 -475.918930 5.8251 BFGS: 128 13:50:45 -478.269860 6.6995 BFGS: 129 13:50:46 -481.135253 8.0640 BFGS: 130 13:50:46 -484.624732 8.3567 BFGS: 131 13:50:47 -487.906867 13.6402 BFGS: 132 13:50:47 -491.371078 19.7578 BFGS: 133 13:50:48 -494.345584 20.7282 BFGS: 134 13:50:48 -497.033141 25.0587 BFGS: 135 13:50:49 -499.591433 21.0105 BFGS: 136 13:50:49 -502.156826 20.5316 BFGS: 137 13:50:50 -504.766095 19.0060 BFGS: 138 13:50:50 -507.455102 17.1315 BFGS: 139 13:50:51 -510.316955 14.4997 BFGS: 140 13:50:51 -513.449360 10.9348 BFGS: 141 13:50:51 -516.762645 9.9980 BFGS: 142 13:50:52 -519.600726 8.8341 BFGS: 143 13:50:52 -521.932306 7.6244 BFGS: 144 13:50:53 -523.835796 6.3836 BFGS: 145 13:50:54 -525.405326 7.9496 BFGS: 146 13:50:54 -526.848261 8.5977 BFGS: 147 13:50:55 -528.051703 6.8138 BFGS: 148 13:50:55 -528.938755 4.7218 BFGS: 149 13:50:56 -529.503819 4.5766 BFGS: 150 13:50:56 -529.849588 4.7196 BFGS: 151 13:50:57 -530.139621 5.6314 BFGS: 152 13:50:57 -530.316184 5.8806 BFGS: 153 13:50:57 -530.406851 5.4536 BFGS: 154 13:50:58 -530.503406 5.5724 BFGS: 155 13:50:58 -530.568191 5.5101 BFGS: 156 13:50:58 -530.608452 5.3483 BFGS: 157 13:50:59 -530.633352 5.1519 BFGS: 158 13:50:59 -530.654575 5.1307 BFGS: 159 13:50:59 -530.669085 5.1085 BFGS: 160 13:51:00 -530.678135 4.9781 BFGS: 161 13:51:00 -530.683629 4.8464 BFGS: 162 13:51:01 -530.688613 4.7824 BFGS: 163 13:51:01 -530.694609 4.8456 BFGS: 164 13:51:02 -530.705625 4.9261 BFGS: 165 13:51:02 -530.727738 5.0169 BFGS: 166 13:51:03 -530.779507 5.1053 BFGS: 167 13:51:04 -530.897667 5.1133 BFGS: 168 13:51:04 -531.062326 4.9017 BFGS: 169 13:51:05 -531.269206 4.4738 BFGS: 170 13:51:05 -531.514146 3.8090 BFGS: 171 13:51:06 -531.792214 2.8807 BFGS: 172 13:51:06 -532.044712 2.4154 BFGS: 173 13:51:07 -532.257776 1.8594 BFGS: 174 13:51:08 -532.411845 1.0014 BFGS: 175 13:51:08 -532.467156 0.8729 BFGS: 176 13:51:09 -532.487696 0.8431 BFGS: 177 13:51:09 -532.511847 0.8167 BFGS: 178 13:51:10 -532.519931 0.8113 BFGS: 179 13:51:10 -532.527732 0.8061 BFGS: 180 13:51:11 -532.533164 0.7948 BFGS: 181 13:51:11 -532.542414 0.7696 BFGS: 182 13:51:12 -532.555080 0.7337 BFGS: 183 13:51:12 -532.569235 0.7828 BFGS: 184 13:51:12 -532.584796 0.7946 BFGS: 185 13:51:13 -532.601001 0.7667 BFGS: 186 13:51:13 -532.617032 0.7088 BFGS: 187 13:51:14 -532.632201 0.7274 BFGS: 188 13:51:14 -532.645828 0.7251 BFGS: 189 13:51:15 -532.657017 0.6973 BFGS: 190 13:51:15 -532.665221 0.6378 BFGS: 191 13:51:16 -532.669458 0.5341 BFGS: 192 13:51:16 -532.670618 0.4882 BFGS: 193 13:51:17 -532.672552 0.5921 BFGS: 194 13:51:17 -532.672838 0.6099 BFGS: 195 13:51:18 -532.673207 0.6217 BFGS: 196 13:51:18 -532.673668 0.6231 BFGS: 197 13:51:19 -532.674898 0.6164 BFGS: 198 13:51:19 -532.677250 0.5931 BFGS: 199 13:51:19 -532.682285 0.5889 BFGS: 200 13:51:20 -532.692440 0.7259 BFGS: 201 13:51:21 -532.708759 0.8423 BFGS: 202 13:51:21 -532.728650 0.8939 BFGS: 203 13:51:21 -532.753410 0.8890 BFGS: 204 13:51:22 -532.783270 0.8153 BFGS: 205 13:51:22 -532.816687 0.6406 BFGS: 206 13:51:23 -532.847043 0.2477 BFGS: 207 13:51:23 -532.850750 0.2367 BFGS: 208 13:51:24 -532.852692 0.2379 BFGS: 209 13:51:25 -532.852906 0.2371 BFGS: 210 13:51:25 -532.853177 0.2341 BFGS: 211 13:51:26 -532.853269 0.2332 BFGS: 212 13:51:26 -532.853950 0.2272 BFGS: 213 13:51:27 -532.854905 0.2217 BFGS: 214 13:51:28 -532.857787 0.2790 BFGS: 215 13:51:28 -532.863504 0.4023 BFGS: 216 13:51:28 -532.877145 0.5500 BFGS: 217 13:51:29 -532.891027 0.5599 BFGS: 218 13:51:29 -532.905157 0.4592 BFGS: 219 13:51:30 -532.916047 0.2733 BFGS: 220 13:51:30 -532.919704 0.0470 BFGS: 221 13:51:31 -532.919883 0.0207 BFGS: 222 13:51:31 -532.919909 0.0055 BFGS: 223 13:51:32 -532.919910 0.0024 BFGS: 224 13:51:33 -532.919910 0.0001 BFGS: 225 13:51:33 -532.919910 0.0000 BFGS: 226 13:51:33 -532.919910 0.0000 BFGS: 227 13:51:34 -532.919910 0.0000 BFGS: 228 13:51:34 -532.919910 0.0000 BFGS: 229 13:51:35 -532.919910 0.0000 BFGS: 230 13:51:35 -532.919910 0.0000 BFGS: 231 13:51:36 -532.919910 0.0000 Minimization converged after 231 steps. Maximum force component: 3.540427259152259e-09 eV/Angstrom Maximum stress component: 2.4178986821587062e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.14714565 0.85285435 0.33448668] [0.14714565 0.29429129 0.33448668] [0.70570871 0.85285435 0.33448668] [0.81381231 0.18618769 0.66782001] [0.81381231 0.62762463 0.66782001] [0.37237537 0.18618769 0.66782001] [0.48047898 0.51952102 0.00115334] [0.48047898 0.96095796 0.00115334] [0.03904204 0.51952102 0.00115334] [0.81190753 0.18809247 0.11155709] [0.81190753 0.62381505 0.11155709] [0.37618495 0.18809247 0.11155709] [0.47857419 0.52142581 0.44489042] [0.47857419 0.95714838 0.44489042] [0.04285162 0.52142581 0.44489042] [0.14524086 0.85475914 0.77822375] [0.14524086 0.29048172 0.77822375] [0.70951828 0.85475914 0.77822375] [0.48969423 0.51030577 0.22763758] [0.48969423 0.97938845 0.22763758] [0.02061155 0.51030577 0.22763758] [0.15636089 0.84363911 0.56097091] [0.15636089 0.31272179 0.56097091] [0.68727821 0.84363911 0.56097091] [0.82302756 0.17697244 0.89430425] [0.82302756 0.64605512 0.89430425] [0.35394488 0.17697244 0.89430425] [1. 0. 0.16812712] [0.66666667 0.33333333 0.50146046] [0.33333333 0.66666667 0.83479379] [1. 1. 0.63971275] [0.66666667 0.33333333 0.97304609] [0.33333333 0.66666667 0.30637942] [1. 1. 0.84815688] [0.66666667 0.33333333 0.18149022] [0.33333333 0.66666667 0.51482355] [1. 0. 0.11307146] [0.66666667 0.33333333 0.44640479] [0.33333333 0.66666667 0.77973813] [1. 1. 0.6960068 ] [0.66666667 0.33333333 0.02934013] [0.33333333 0.66666667 0.36267347] [1. 0. 0.40541949] [0.66666667 0.33333333 0.73875282] [0.33333333 0.66666667 0.07208616] [0.8550864 0.1449136 0.26715466] [0.8550864 0.71017281 0.26715466] [0.28982719 0.1449136 0.26715466] [0.52175307 0.47824693 0.600488 ] [0.52175307 0.04350614 0.600488 ] [0.95649386 0.47824693 0.600488 ] [0.18841974 0.81158026 0.93382133] [0.18841974 0.37683947 0.93382133] [0.62316053 0.81158026 0.93382133] [0.43587292 0.56412708 0.09453758] [0.43587292 0.87174585 0.09453758] [0.12825415 0.56412708 0.09453758] [0.10253959 0.89746041 0.42787091] [0.10253959 0.20507918 0.42787091] [0.79492082 0.89746041 0.42787091] [0.76920626 0.23079374 0.76120424] [0.76920626 0.53841251 0.76120424] [0.46158749 0.23079374 0.76120424] [0.60144895 0.39855105 0.30604818] [0.60144895 0.2028979 0.30604818] [0.7971021 0.39855105 0.30604818] [0.26811562 0.73188438 0.63938151] [0.26811562 0.53623123 0.63938151] [0.46376877 0.73188438 0.63938151] [0.93478228 0.06521772 0.97271485] [0.93478228 0.86956457 0.97271485] [0.13043543 0.06521772 0.97271485] [1. 0. 0.03920505] [0.66666667 0.33333333 0.37253838] [0.33333333 0.66666667 0.70587171] [1. 1. 0.48044916] [0.66666667 0.33333333 0.81378249] [0.33333333 0.66666667 0.14711583] [1. 0. 0.24208599] [0.66666667 0.33333333 0.57541932] [0.33333333 0.66666667 0.90875265]] cellpar = Cell([[6.745064644106931, -2.328901213206407e-17, 6.533637367154524e-16], [-3.3725323220534658, 5.841397331964835, 2.3069547848810923e-15], [2.84502193532689e-15, 1.2109723270106328e-14, 23.85326200707886]]) forces = [[ 1.46013454e-10 -8.43009070e-11 7.73366683e-10] [ 5.82849121e-26 1.68601814e-10 7.73366683e-10] [-1.46013454e-10 -8.43009070e-11 7.73366683e-10] [ 1.46013454e-10 -8.43009070e-11 7.73366683e-10] [ 8.00793914e-26 1.68601814e-10 7.73366683e-10] [-1.46013454e-10 -8.43009070e-11 7.73366683e-10] [ 1.46013454e-10 -8.43009070e-11 7.73366683e-10] [ 5.82849121e-26 1.68601814e-10 7.73366683e-10] [-1.46013454e-10 -8.43009070e-11 7.73366683e-10] [-3.22554525e-10 1.86226942e-10 -6.71092713e-10] [-1.02893666e-25 -3.72453884e-10 -6.71092713e-10] [ 3.22554525e-10 1.86226942e-10 -6.71092713e-10] [-3.22554525e-10 1.86226942e-10 -6.71092713e-10] [-7.60591954e-27 -3.72453884e-10 -6.71092713e-10] [ 3.22554525e-10 1.86226942e-10 -6.71092713e-10] [-3.22554525e-10 1.86226942e-10 -6.71092713e-10] [-4.15651433e-26 -3.72453884e-10 -6.71092713e-10] [ 3.22554525e-10 1.86226942e-10 -6.71092713e-10] [ 4.01440065e-10 -2.31771530e-10 7.93392015e-12] [-5.76429463e-26 4.63543059e-10 7.93392015e-12] [-4.01440065e-10 -2.31771530e-10 7.93392015e-12] [ 4.01440065e-10 -2.31771530e-10 7.93392015e-12] [-1.01231905e-25 4.63543059e-10 7.93392015e-12] [-4.01440065e-10 -2.31771530e-10 7.93392015e-12] [ 4.01440065e-10 -2.31771530e-10 7.93392015e-12] [-5.76429463e-26 4.63543059e-10 7.93392015e-12] [-4.01440065e-10 -2.31771530e-10 7.93392015e-12] [-5.30812176e-27 -2.25938102e-26 -4.45044087e-11] [-5.30812176e-27 -2.25938102e-26 -4.45044087e-11] [-5.30812176e-27 -2.25938102e-26 -4.45044087e-11] [ 2.19381829e-25 9.33802185e-25 1.83936320e-09] [ 2.19381829e-25 9.33804233e-25 1.83936320e-09] [ 2.19381829e-25 9.33804233e-25 1.83936320e-09] [ 2.58794263e-25 1.10154754e-24 2.16978551e-09] [ 2.58794263e-25 1.10154754e-24 2.16978551e-09] [ 2.58794263e-25 1.10154754e-24 2.16978551e-09] [ 1.56497630e-26 6.66125967e-26 1.31210903e-10] [ 1.56497630e-26 6.66125967e-26 1.31210903e-10] [ 1.56497630e-26 6.66125967e-26 1.31210903e-10] [-4.22275562e-25 -1.79738710e-24 -3.54042726e-09] [-4.22280292e-25 -1.79738506e-24 -3.54042726e-09] [-4.22279109e-25 -1.79738506e-24 -3.54042726e-09] [-3.66957580e-26 -1.56194042e-25 -3.07664950e-10] [-3.66957580e-26 -1.56194042e-25 -3.07664950e-10] [-3.66957580e-26 -1.56194042e-25 -3.07664950e-10] [ 2.66041651e-10 -1.53599219e-10 5.02691946e-10] [ 4.11519425e-26 3.07198437e-10 5.02691946e-10] [-2.66041651e-10 -1.53599219e-10 5.02691946e-10] [ 2.66041651e-10 -1.53599219e-10 5.02691946e-10] [ 9.28507308e-26 3.07198437e-10 5.02691946e-10] [-2.66041651e-10 -1.53599219e-10 5.02691946e-10] [ 2.66041651e-10 -1.53599219e-10 5.02691946e-10] [ 9.28507308e-26 3.07198437e-10 5.02691946e-10] [-2.66041651e-10 -1.53599219e-10 5.02691946e-10] [ 6.42420536e-10 -3.70901670e-10 2.16321510e-10] [-5.55301912e-26 7.41803339e-10 2.16321510e-10] [-6.42420536e-10 -3.70901670e-10 2.16321510e-10] [ 6.42420536e-10 -3.70901670e-10 2.16321510e-10] [-2.00510623e-26 7.41803339e-10 2.16321510e-10] [-6.42420536e-10 -3.70901670e-10 2.16321510e-10] [ 6.42420536e-10 -3.70901670e-10 2.16321510e-10] [-5.55301912e-26 7.41803339e-10 2.16321510e-10] [-6.42420536e-10 -3.70901670e-10 2.16321510e-10] [ 2.70625974e-09 -1.56245979e-09 8.01304493e-10] [-5.75906197e-25 3.12491957e-09 8.01304493e-10] [-2.70625974e-09 -1.56245979e-09 8.01304493e-10] [ 2.70625974e-09 -1.56245979e-09 8.01304493e-10] [ 1.86395778e-25 3.12491957e-09 8.01304493e-10] [-2.70625974e-09 -1.56245979e-09 8.01304493e-10] [ 2.70625974e-09 -1.56245979e-09 8.01304493e-10] [-5.75906197e-25 3.12491957e-09 8.01304493e-10] [-2.70625974e-09 -1.56245979e-09 8.01304493e-10] [-3.25607106e-25 -1.38593376e-24 -2.72995843e-09] [-3.25607106e-25 -1.38593376e-24 -2.72995843e-09] [-3.25607106e-25 -1.38593376e-24 -2.72995843e-09] [-3.72387134e-25 -1.58505110e-24 -3.12217202e-09] [-3.72387134e-25 -1.58505110e-24 -3.12217202e-09] [-3.72387134e-25 -1.58505110e-24 -3.12217202e-09] [ 8.50202299e-26 3.61861016e-25 7.12787826e-10] [ 8.50296893e-26 3.61856920e-25 7.12787826e-10] [ 8.50204931e-26 3.61860760e-25 7.12787826e-10]] stress = [ 9.94848857e-12 9.94848857e-12 2.41789868e-11 -2.66385490e-26 1.49811630e-26 -1.99686683e-26] energy per atom = -6.5792581473806395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1