element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 10:10:14 -908.786864 23.4171 BFGS: 1 10:10:15 -1007.493191 22.4591 BFGS: 2 10:10:15 -1104.503445 17.4635 BFGS: 3 10:10:15 -1182.573175 22.2385 BFGS: 4 10:10:15 -1255.940460 18.5614 BFGS: 5 10:10:15 -1309.966023 13.1970 BFGS: 6 10:10:15 -1351.840114 11.7984 BFGS: 7 10:10:15 -1385.565293 9.5292 BFGS: 8 10:10:15 -1411.467844 6.1047 BFGS: 9 10:10:15 -1427.720004 5.5806 BFGS: 10 10:10:16 -1438.623386 4.0841 BFGS: 11 10:10:16 -1444.004324 3.6782 BFGS: 12 10:10:16 -1447.698201 4.2067 BFGS: 13 10:10:16 -1451.177396 4.5663 BFGS: 14 10:10:16 -1454.798394 4.8406 BFGS: 15 10:10:16 -1458.533656 5.0628 BFGS: 16 10:10:16 -1462.354990 5.2489 BFGS: 17 10:10:16 -1466.234130 5.4071 BFGS: 18 10:10:17 -1470.147608 5.5397 BFGS: 19 10:10:17 -1474.088942 5.6557 BFGS: 20 10:10:17 -1478.056885 5.7600 BFGS: 21 10:10:17 -1482.050036 5.8554 BFGS: 22 10:10:17 -1486.064859 5.9410 BFGS: 23 10:10:17 -1490.096574 6.0227 BFGS: 24 10:10:17 -1494.133910 6.6002 BFGS: 25 10:10:17 -1498.165989 7.3398 BFGS: 26 10:10:17 -1502.177480 8.0869 BFGS: 27 10:10:18 -1506.157752 8.8303 BFGS: 28 10:10:18 -1510.088770 9.5593 BFGS: 29 10:10:18 -1513.956350 10.2787 BFGS: 30 10:10:18 -1517.741149 10.9949 BFGS: 31 10:10:18 -1521.443808 11.6954 BFGS: 32 10:10:18 -1525.070778 12.3890 BFGS: 33 10:10:18 -1528.640638 13.0809 BFGS: 34 10:10:18 -1532.177843 13.7697 BFGS: 35 10:10:18 -1535.712133 14.4651 BFGS: 36 10:10:19 -1539.274635 15.1622 BFGS: 37 10:10:19 -1542.890746 15.8868 BFGS: 38 10:10:19 -1546.579961 16.6389 BFGS: 39 10:10:19 -1550.331640 17.4306 BFGS: 40 10:10:19 -1554.089906 18.2733 BFGS: 41 10:10:19 -1557.861387 19.1630 BFGS: 42 10:10:19 -1561.650372 20.1215 BFGS: 43 10:10:19 -1565.453698 21.1319 BFGS: 44 10:10:19 -1569.264119 22.2271 BFGS: 45 10:10:20 -1573.078364 23.3607 BFGS: 46 10:10:20 -1576.899246 24.5911 BFGS: 47 10:10:20 -1580.704320 25.8320 BFGS: 48 10:10:20 -1584.477467 27.1865 BFGS: 49 10:10:20 -1588.189848 28.3446 BFGS: 50 10:10:20 -1591.838354 29.9349 BFGS: 51 10:10:20 -1595.341078 30.2381 BFGS: 52 10:10:20 -1598.785449 32.9654 BFGS: 53 10:10:20 -1602.032735 32.1926 BFGS: 54 10:10:21 -1605.264083 33.6590 BFGS: 55 10:10:21 -1608.447298 33.7115 BFGS: 56 10:10:21 -1611.654359 34.0839 BFGS: 57 10:10:21 -1614.888643 34.1019 BFGS: 58 10:10:21 -1618.166507 34.1118 BFGS: 59 10:10:21 -1621.485658 34.0001 BFGS: 60 10:10:21 -1624.847914 33.8491 BFGS: 61 10:10:21 -1628.263713 33.6329 BFGS: 62 10:10:21 -1631.726824 33.3603 BFGS: 63 10:10:22 -1635.241821 33.0654 BFGS: 64 10:10:22 -1638.808678 32.7225 BFGS: 65 10:10:22 -1642.425379 32.3562 BFGS: 66 10:10:22 -1646.088600 31.9660 BFGS: 67 10:10:22 -1649.789958 31.5623 BFGS: 68 10:10:22 -1653.522050 31.3078 BFGS: 69 10:10:22 -1657.274059 31.5374 BFGS: 70 10:10:22 -1661.040725 31.7564 BFGS: 71 10:10:22 -1664.818079 31.9627 BFGS: 72 10:10:23 -1668.601916 32.1598 BFGS: 73 10:10:23 -1672.389728 32.3464 BFGS: 74 10:10:23 -1676.180011 32.5244 BFGS: 75 10:10:23 -1679.970315 32.6939 BFGS: 76 10:10:23 -1683.762095 32.8547 BFGS: 77 10:10:23 -1687.554096 33.0097 BFGS: 78 10:10:23 -1691.340073 33.1529 BFGS: 79 10:10:23 -1695.117357 33.2956 BFGS: 80 10:10:23 -1698.888734 33.4246 BFGS: 81 10:10:24 -1702.651071 33.5531 BFGS: 82 10:10:24 -1706.408052 33.6674 BFGS: 83 10:10:24 -1710.159663 33.7798 BFGS: 84 10:10:24 -1713.905803 33.8792 BFGS: 85 10:10:24 -1717.647634 33.9747 BFGS: 86 10:10:24 -1721.385779 34.0590 BFGS: 87 10:10:24 -1725.124033 34.1361 BFGS: 88 10:10:24 -1728.858941 34.2004 BFGS: 89 10:10:24 -1732.592814 34.2576 BFGS: 90 10:10:25 -1736.324894 34.3030 BFGS: 91 10:10:25 -1740.057536 34.3372 BFGS: 92 10:10:25 -1743.788897 34.3618 BFGS: 93 10:10:25 -1747.521901 34.3703 BFGS: 94 10:10:25 -1751.252740 34.3729 BFGS: 95 10:10:25 -1754.987192 34.3525 BFGS: 96 10:10:25 -1758.715229 34.3354 BFGS: 97 10:10:25 -1762.449145 34.2779 BFGS: 98 10:10:26 -1766.171125 34.2471 BFGS: 99 10:10:26 -1769.901519 34.1502 BFGS: 100 10:10:26 -1773.608526 34.5954 BFGS: 101 10:10:26 -1777.334940 35.5333 BFGS: 102 10:10:26 -1781.036249 36.4477 BFGS: 103 10:10:26 -1784.752783 37.3992 BFGS: 104 10:10:26 -1788.457377 38.3501 BFGS: 105 10:10:26 -1792.168471 39.3354 BFGS: 106 10:10:26 -1795.878897 40.3388 BFGS: 107 10:10:27 -1799.594094 41.3727 BFGS: 108 10:10:27 -1803.311115 42.4319 BFGS: 109 10:10:27 -1807.032699 43.5168 BFGS: 110 10:10:27 -1810.757022 44.6246 BFGS: 111 10:10:27 -1814.485928 45.7506 BFGS: 112 10:10:27 -1818.217956 46.8882 BFGS: 113 10:10:27 -1821.954965 48.0215 BFGS: 114 10:10:27 -1825.697232 49.1370 BFGS: 115 10:10:28 -1829.450175 50.2094 BFGS: 116 10:10:28 -1833.220734 51.2199 BFGS: 117 10:10:28 -1837.027753 52.1410 BFGS: 118 10:10:28 -1840.881907 52.9973 BFGS: 119 10:10:28 -1844.809866 53.7614 BFGS: 120 10:10:28 -1848.805860 54.5017 BFGS: 121 10:10:28 -1852.880712 55.1771 BFGS: 122 10:10:28 -1856.989834 55.8620 BFGS: 123 10:10:29 -1861.101870 56.5325 BFGS: 124 10:10:29 -1865.212839 57.1762 BFGS: 125 10:10:29 -1869.319967 57.7924 BFGS: 126 10:10:29 -1873.415768 58.3716 BFGS: 127 10:10:29 -1877.493783 58.9191 BFGS: 128 10:10:29 -1881.556843 59.4264 BFGS: 129 10:10:29 -1885.602194 59.9098 BFGS: 130 10:10:29 -1889.639511 60.3492 BFGS: 131 10:10:30 -1893.662200 60.7794 BFGS: 132 10:10:30 -1897.685924 61.1562 BFGS: 133 10:10:30 -1901.697122 61.5428 BFGS: 134 10:10:30 -1905.716958 61.8596 BFGS: 135 10:10:30 -1909.725953 62.1963 BFGS: 136 10:10:30 -1913.745805 62.4559 BFGS: 137 10:10:30 -1917.759848 62.7243 BFGS: 138 10:10:30 -1921.783514 62.9204 BFGS: 139 10:10:30 -1925.807774 63.1067 BFGS: 140 10:10:31 -1929.842062 63.2250 BFGS: 141 10:10:31 -1933.879984 63.3176 BFGS: 142 10:10:31 -1937.929863 63.3426 BFGS: 143 10:10:31 -1941.996145 63.3314 BFGS: 144 10:10:31 -1946.080298 63.2555 BFGS: 145 10:10:31 -1950.193282 63.1379 BFGS: 146 10:10:31 -1954.331891 62.9648 BFGS: 147 10:10:32 -1958.501187 62.7580 BFGS: 148 10:10:32 -1962.692238 62.5093 BFGS: 149 10:10:32 -1966.910745 62.2311 BFGS: 150 10:10:32 -1971.131666 61.9366 BFGS: 151 10:10:32 -1975.370728 61.5966 BFGS: 152 10:10:32 -1979.628399 61.2297 BFGS: 153 10:10:32 -1983.916148 60.8220 BFGS: 154 10:10:32 -1988.225590 60.3900 BFGS: 155 10:10:33 -1992.570304 59.9250 BFGS: 156 10:10:33 -1996.925954 59.4439 BFGS: 157 10:10:33 -2001.338581 58.9319 BFGS: 158 10:10:33 -2005.838826 58.3864 BFGS: 159 10:10:33 -2010.503727 57.7994 BFGS: 160 10:10:33 -2015.407783 57.1508 BFGS: 161 10:10:33 -2020.704049 56.4687 BFGS: 162 10:10:33 -2026.488971 55.6488 BFGS: 163 10:10:34 -2033.027297 54.8987 BFGS: 164 10:10:34 -2040.471679 53.6644 BFGS: 165 10:10:34 -2050.130215 54.2114 BFGS: 166 10:10:34 -2059.743961 53.8182 BFGS: 167 10:10:34 -2072.073919 52.6652 BFGS: 168 10:10:34 -2088.063931 51.1568 BFGS: 169 10:10:34 -2109.226143 49.4248 BFGS: 170 10:10:35 -2136.955084 47.6939 BFGS: 171 10:10:35 -2172.203054 45.9582 BFGS: 172 10:10:35 -2216.291135 45.1827 BFGS: 173 10:10:35 -2263.193566 46.2162 BFGS: 174 10:10:35 -2310.989460 45.9069 BFGS: 175 10:10:35 -2343.236130 43.3233 BFGS: 176 10:10:35 -2381.149136 48.9459 BFGS: 177 10:10:35 -2417.624655 49.2302 BFGS: 178 10:10:36 -2445.058020 49.8115 BFGS: 179 10:10:36 -2470.384499 50.0852 BFGS: 180 10:10:36 -2492.197687 50.1553 BFGS: 181 10:10:36 -2513.082603 50.1747 BFGS: 182 10:10:36 -2532.744851 50.1412 BFGS: 183 10:10:36 -2551.866941 50.0017 BFGS: 184 10:10:36 -2570.350026 49.8633 BFGS: 185 10:10:36 -2588.441149 49.5517 BFGS: 186 10:10:36 -2605.952590 49.2802 BFGS: 187 10:10:37 -2623.103008 48.7455 BFGS: 188 10:10:37 -2639.506411 48.3411 BFGS: 189 10:10:37 -2655.466980 47.5930 BFGS: 190 10:10:37 -2670.440710 47.0700 BFGS: 191 10:10:37 -2684.845296 46.1947 BFGS: 192 10:10:37 -2698.049623 45.5511 BFGS: 193 10:10:37 -2710.443892 44.7062 BFGS: 194 10:10:37 -2721.674724 43.9980 BFGS: 195 10:10:38 -2732.019643 43.2362 BFGS: 196 10:10:38 -2741.435610 42.5494 BFGS: 197 10:10:38 -2750.139233 41.8590 BFGS: 198 10:10:38 -2758.202952 41.2091 BFGS: 199 10:10:38 -2765.769739 40.5635 BFGS: 200 10:10:38 -2772.901753 39.9344 BFGS: 201 10:10:38 -2779.691108 39.3051 BFGS: 202 10:10:38 -2786.189285 38.6780 BFGS: 203 10:10:39 -2792.445615 38.0496 BFGS: 204 10:10:39 -2798.500977 37.4185 BFGS: 205 10:10:39 -2804.332601 36.7888 BFGS: 206 10:10:39 -2809.962192 36.1675 BFGS: 207 10:10:39 -2815.434988 35.5477 BFGS: 208 10:10:39 -2820.782466 34.9360 BFGS: 209 10:10:39 -2826.046100 34.3280 BFGS: 210 10:10:39 -2831.251960 33.7259 BFGS: 211 10:10:40 -2836.429306 33.1274 BFGS: 212 10:10:40 -2841.596667 32.5328 BFGS: 213 10:10:40 -2846.769826 31.9416 BFGS: 214 10:10:40 -2851.953892 31.3554 BFGS: 215 10:10:40 -2857.147108 30.7762 BFGS: 216 10:10:40 -2862.354872 30.1992 BFGS: 217 10:10:40 -2867.583523 29.6236 BFGS: 218 10:10:40 -2872.837356 29.0495 BFGS: 219 10:10:40 -2878.119731 28.4777 BFGS: 220 10:10:41 -2883.432593 27.9092 BFGS: 221 10:10:41 -2888.777314 27.3452 BFGS: 222 10:10:41 -2894.154247 26.7865 BFGS: 223 10:10:41 -2899.563316 26.2345 BFGS: 224 10:10:41 -2905.003623 25.6902 BFGS: 225 10:10:41 -2910.473898 25.1549 BFGS: 226 10:10:41 -2915.972508 24.6295 BFGS: 227 10:10:41 -2921.502063 24.1150 BFGS: 228 10:10:42 -2927.052353 23.6126 BFGS: 229 10:10:42 -2932.623081 23.1230 BFGS: 230 10:10:42 -2938.208650 22.6474 BFGS: 231 10:10:42 -2943.808156 22.1861 BFGS: 232 10:10:42 -2949.419575 21.7410 BFGS: 233 10:10:42 -2955.038723 21.3096 BFGS: 234 10:10:42 -2960.658347 20.8935 BFGS: 235 10:10:42 -2966.280840 20.4921 BFGS: 236 10:10:43 -2971.899841 20.1055 BFGS: 237 10:10:43 -2977.519179 19.7322 BFGS: 238 10:10:43 -2983.130594 19.3728 BFGS: 239 10:10:43 -2988.741303 19.0251 BFGS: 240 10:10:43 -2994.349097 18.6873 BFGS: 241 10:10:43 -2999.954878 18.3599 BFGS: 242 10:10:43 -3005.553869 18.0439 BFGS: 243 10:10:43 -3011.153355 17.7298 BFGS: 244 10:10:44 -3016.748770 17.7722 BFGS: 245 10:10:44 -3022.347688 17.9636 BFGS: 246 10:10:44 -3027.944679 18.1886 BFGS: 247 10:10:44 -3033.550041 18.4604 BFGS: 248 10:10:44 -3039.132412 18.7726 BFGS: 249 10:10:44 -3044.677092 19.1424 BFGS: 250 10:10:44 -3050.171371 19.5557 BFGS: 251 10:10:44 -3055.634952 20.0409 BFGS: 252 10:10:45 -3061.050186 20.6164 BFGS: 253 10:10:45 -3066.443098 21.8329 BFGS: 254 10:10:45 -3071.791273 22.9388 BFGS: 255 10:10:45 -3077.127591 24.2248 BFGS: 256 10:10:45 -3082.420918 25.4107 BFGS: 257 10:10:45 -3087.690032 26.7314 BFGS: 258 10:10:45 -3092.914264 27.9811 BFGS: 259 10:10:45 -3098.096750 29.3094 BFGS: 260 10:10:46 -3103.217892 30.5701 BFGS: 261 10:10:46 -3108.259447 31.8646 BFGS: 262 10:10:46 -3113.185373 33.0225 BFGS: 263 10:10:46 -3117.969552 34.1557 BFGS: 264 10:10:46 -3122.573572 35.0968 BFGS: 265 10:10:46 -3126.978376 35.9600 BFGS: 266 10:10:46 -3131.163887 36.6000 BFGS: 267 10:10:46 -3135.135126 37.1594 BFGS: 268 10:10:47 -3138.898951 37.5133 BFGS: 269 10:10:47 -3142.480318 37.8342 BFGS: 270 10:10:47 -3145.895876 37.9794 BFGS: 271 10:10:47 -3149.173915 38.1611 BFGS: 272 10:10:47 -3152.327725 38.1802 BFGS: 273 10:10:47 -3155.385422 38.2864 BFGS: 274 10:10:47 -3158.360122 38.2348 BFGS: 275 10:10:47 -3161.273177 38.3088 BFGS: 276 10:10:48 -3164.133794 38.2237 BFGS: 277 10:10:48 -3166.961781 38.4533 BFGS: 278 10:10:48 -3169.762912 38.6894 BFGS: 279 10:10:48 -3172.554542 38.9381 BFGS: 280 10:10:48 -3175.341403 39.1800 BFGS: 281 10:10:48 -3178.130585 39.4206 BFGS: 282 10:10:48 -3180.952659 39.6603 BFGS: 283 10:10:48 -3183.844884 39.9071 BFGS: 284 10:10:49 -3186.848138 40.1591 BFGS: 285 10:10:49 -3190.015284 40.4391 BFGS: 286 10:10:49 -3193.407427 40.7336 BFGS: 287 10:10:49 -3197.100051 41.0855 BFGS: 288 10:10:49 -3201.180428 41.4564 BFGS: 289 10:10:49 -3205.734695 41.9346 BFGS: 290 10:10:49 -3210.841569 42.4056 BFGS: 291 10:10:49 -3216.525382 43.0682 BFGS: 292 10:10:50 -3222.751980 43.5526 BFGS: 293 10:10:50 -3229.182495 45.0187 BFGS: 294 10:10:50 -3235.492392 45.6885 BFGS: 295 10:10:50 -3240.854204 46.1704 BFGS: 296 10:10:50 -3245.322516 46.4934 BFGS: 297 10:10:50 -3249.229200 46.7006 BFGS: 298 10:10:50 -3252.815910 46.8255 BFGS: 299 10:10:50 -3256.211562 46.8817 BFGS: 300 10:10:51 -3259.485552 46.8879 BFGS: 301 10:10:51 -3262.671934 46.8483 BFGS: 302 10:10:51 -3265.788928 46.7782 BFGS: 303 10:10:51 -3268.839546 46.6737 BFGS: 304 10:10:51 -3271.822350 46.5510 BFGS: 305 10:10:51 -3274.724215 46.3965 BFGS: 306 10:10:51 -3277.535565 46.2353 BFGS: 307 10:10:51 -3280.235424 46.0374 BFGS: 308 10:10:51 -3282.819904 45.8509 BFGS: 309 10:10:52 -3285.269173 45.6129 BFGS: 310 10:10:52 -3287.599108 45.4185 BFGS: 311 10:10:52 -3289.791685 45.1438 BFGS: 312 10:10:52 -3291.885629 44.9552 BFGS: 313 10:10:52 -3293.858541 44.6618 BFGS: 314 10:10:52 -3295.756660 44.4647 BFGS: 315 10:10:52 -3297.560112 44.1881 BFGS: 316 10:10:52 -3299.302956 43.9705 BFGS: 317 10:10:53 -3300.977999 43.7173 BFGS: 318 10:10:53 -3302.604927 43.4921 BFGS: 319 10:10:53 -3304.183978 43.2552 BFGS: 320 10:10:53 -3305.725812 43.0315 BFGS: 321 10:10:53 -3307.232235 42.8082 BFGS: 322 10:10:53 -3308.709901 42.5945 BFGS: 323 10:10:53 -3310.160938 42.3831 BFGS: 324 10:10:53 -3311.589626 42.1787 BFGS: 325 10:10:54 -3312.997642 41.9790 BFGS: 326 10:10:54 -3314.387903 41.7849 BFGS: 327 10:10:54 -3315.762113 41.5948 BFGS: 328 10:10:54 -3317.121921 41.4107 BFGS: 329 10:10:54 -3318.468470 41.2309 BFGS: 330 10:10:54 -3319.803368 41.0563 BFGS: 331 10:10:54 -3321.127464 40.8857 BFGS: 332 10:10:54 -3322.442091 40.7176 BFGS: 333 10:10:55 -3323.747537 40.5558 BFGS: 334 10:10:55 -3325.044843 40.3982 BFGS: 335 10:10:55 -3326.334509 40.2439 BFGS: 336 10:10:55 -3327.617287 40.0935 BFGS: 337 10:10:55 -3328.893568 39.9463 BFGS: 338 10:10:55 -3330.163954 39.8026 BFGS: 339 10:10:55 -3331.428766 39.6620 BFGS: 340 10:10:55 -3332.688492 39.5245 BFGS: 341 10:10:56 -3333.943395 39.3898 BFGS: 342 10:10:56 -3335.193880 39.2580 BFGS: 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2700 10:16:08 -4053.284554 6.1167 BFGS: 2701 10:16:09 -4053.484959 6.0234 BFGS: 2702 10:16:09 -4053.714474 5.9057 BFGS: 2703 10:16:09 -4053.987582 5.7472 BFGS: 2704 10:16:09 -4054.281033 5.5498 BFGS: 2705 10:16:09 -4054.529206 5.3580 BFGS: 2706 10:16:09 -4054.693813 5.2314 BFGS: 2707 10:16:09 -4054.822692 5.1431 BFGS: 2708 10:16:10 -4054.937491 5.0748 BFGS: 2709 10:16:10 -4055.045474 5.0186 BFGS: 2710 10:16:10 -4055.149691 4.9705 BFGS: 2711 10:16:10 -4055.251621 4.9282 BFGS: 2712 10:16:10 -4055.352055 4.8902 BFGS: 2713 10:16:10 -4055.451437 4.8554 BFGS: 2714 10:16:10 -4055.550022 4.8231 BFGS: 2715 10:16:11 -4055.647957 4.7926 BFGS: 2716 10:16:11 -4055.745321 4.7636 BFGS: 2717 10:16:11 -4055.842150 4.7356 BFGS: 2718 10:16:11 -4055.938450 4.7084 BFGS: 2719 10:16:11 -4056.034211 4.6818 BFGS: 2720 10:16:11 -4056.129411 4.6556 BFGS: 2721 10:16:11 -4056.224021 4.6295 BFGS: 2722 10:16:12 -4056.318008 4.6155 BFGS: 2723 10:16:12 -4056.411338 4.6326 BFGS: 2724 10:16:12 -4056.503980 4.6492 BFGS: 2725 10:16:12 -4056.595902 4.6651 BFGS: 2726 10:16:12 -4056.687077 4.6804 BFGS: 2727 10:16:12 -4056.777485 4.6950 BFGS: 2728 10:16:12 -4056.867108 4.7089 BFGS: 2729 10:16:13 -4056.955937 4.7219 BFGS: 2730 10:16:13 -4057.043997 4.7350 BFGS: 2731 10:16:13 -4057.131312 4.7463 BFGS: 2732 10:16:13 -4057.217991 4.7564 BFGS: 2733 10:16:13 -4057.303909 4.7656 BFGS: 2734 10:16:13 -4057.389145 4.7736 BFGS: 2735 10:16:13 -4057.473646 4.7806 BFGS: 2736 10:16:14 -4057.557552 4.7859 BFGS: 2737 10:16:14 -4057.640945 4.7899 BFGS: 2738 10:16:14 -4057.723537 4.7947 BFGS: 2739 10:16:14 -4057.803619 4.7951 BFGS: 2740 10:16:14 -4057.881240 4.7940 BFGS: 2741 10:16:14 -4057.956635 4.7909 BFGS: 2742 10:16:14 -4058.030055 4.7860 BFGS: 2743 10:16:15 -4058.101752 4.7791 BFGS: 2744 10:16:15 -4058.171980 4.7702 BFGS: 2745 10:16:15 -4058.240989 4.7593 BFGS: 2746 10:16:15 -4058.309030 4.7464 BFGS: 2747 10:16:15 -4058.376343 4.7313 BFGS: 2748 10:16:15 -4058.443163 4.7142 BFGS: 2749 10:16:15 -4058.509710 4.6949 BFGS: 2750 10:16:16 -4058.576196 4.6735 BFGS: 2751 10:16:16 -4058.642815 4.6499 BFGS: 2752 10:16:16 -4058.709746 4.6241 BFGS: 2753 10:16:16 -4058.777154 4.5963 BFGS: 2754 10:16:16 -4058.845182 4.5662 BFGS: 2755 10:16:16 -4058.914003 4.5340 BFGS: 2756 10:16:16 -4058.983560 4.4998 BFGS: 2757 10:16:17 -4059.054081 4.4636 BFGS: 2758 10:16:17 -4059.125639 4.4253 BFGS: 2759 10:16:17 -4059.198294 4.3849 BFGS: 2760 10:16:17 -4059.272086 4.3425 BFGS: 2761 10:16:17 -4059.347040 4.2980 BFGS: 2762 10:16:17 -4059.423166 4.2515 BFGS: 2763 10:16:17 -4059.500458 4.2031 BFGS: 2764 10:16:18 -4059.578896 4.1527 BFGS: 2765 10:16:18 -4059.658444 4.1004 BFGS: 2766 10:16:18 -4059.739049 4.0462 BFGS: 2767 10:16:18 -4059.820646 3.9901 BFGS: 2768 10:16:18 -4059.903151 3.9321 BFGS: 2769 10:16:18 -4059.986559 3.8704 BFGS: 2770 10:16:18 -4060.070553 3.8092 BFGS: 2771 10:16:19 -4060.155281 3.7465 BFGS: 2772 10:16:19 -4060.239653 3.6824 BFGS: 2773 10:16:19 -4060.324334 3.6158 BFGS: 2774 10:16:19 -4060.408630 3.5483 BFGS: 2775 10:16:19 -4060.492890 3.4790 BFGS: 2776 10:16:19 -4060.576963 3.4077 BFGS: 2777 10:16:19 -4060.660520 3.3349 BFGS: 2778 10:16:20 -4060.743291 3.2602 BFGS: 2779 10:16:20 -4060.824998 3.1837 BFGS: 2780 10:16:20 -4060.905329 3.1052 BFGS: 2781 10:16:20 -4060.983960 3.0248 BFGS: 2782 10:16:20 -4061.059856 2.9430 BFGS: 2783 10:16:20 -4061.128346 2.8651 BFGS: 2784 10:16:21 -4061.190397 2.7907 BFGS: 2785 10:16:21 -4061.246879 2.7198 BFGS: 2786 10:16:21 -4061.298703 2.6540 BFGS: 2787 10:16:21 -4061.346478 2.5886 BFGS: 2788 10:16:21 -4061.390961 2.5267 BFGS: 2789 10:16:21 -4061.432939 2.4678 BFGS: 2790 10:16:21 -4061.473308 2.4125 BFGS: 2791 10:16:22 -4061.513148 2.3612 BFGS: 2792 10:16:22 -4061.553940 2.3153 BFGS: 2793 10:16:22 -4061.590305 2.2853 BFGS: 2794 10:16:22 -4061.622971 2.2729 BFGS: 2795 10:16:22 -4061.654697 2.2760 BFGS: 2796 10:16:22 -4061.686060 2.2932 BFGS: 2797 10:16:22 -4061.718222 2.3239 BFGS: 2798 10:16:23 -4061.751465 2.3681 BFGS: 2799 10:16:23 -4061.785946 2.5000 BFGS: 2800 10:16:23 -4061.821920 2.6865 BFGS: 2801 10:16:23 -4061.848725 2.8234 BFGS: 2802 10:16:23 -4061.871290 2.9219 BFGS: 2803 10:16:23 -4061.892467 2.9925 BFGS: 2804 10:16:23 -4061.913757 3.0430 BFGS: 2805 10:16:24 -4061.936001 3.0786 BFGS: 2806 10:16:24 -4061.959699 3.1032 BFGS: 2807 10:16:24 -4061.985165 3.1193 BFGS: 2808 10:16:24 -4062.012611 3.1286 BFGS: 2809 10:16:24 -4062.042194 3.1323 BFGS: 2810 10:16:24 -4062.074043 3.1312 BFGS: 2811 10:16:24 -4062.108284 3.1259 BFGS: 2812 10:16:24 -4062.145063 3.1165 BFGS: 2813 10:16:25 -4062.184574 3.1030 BFGS: 2814 10:16:25 -4062.226086 3.0856 BFGS: 2815 10:16:25 -4062.267587 3.0659 BFGS: 2816 10:16:25 -4062.309470 3.0409 BFGS: 2817 10:16:25 -4062.353189 3.0133 BFGS: 2818 10:16:25 -4062.399958 2.9808 BFGS: 2819 10:16:26 -4062.451273 2.9400 BFGS: 2820 10:16:26 -4062.509416 2.8905 BFGS: 2821 10:16:26 -4062.578365 2.8286 BFGS: 2822 10:16:26 -4062.662738 2.7469 BFGS: 2823 10:16:26 -4062.781050 2.7420 BFGS: 2824 10:16:26 -4062.970025 2.8059 BFGS: 2825 10:16:26 -4063.083618 2.7299 BFGS: 2826 10:16:27 -4063.160406 2.6473 BFGS: 2827 10:16:27 -4063.230320 2.5622 BFGS: 2828 10:16:27 -4063.297311 2.5648 BFGS: 2829 10:16:27 -4063.361912 2.5594 BFGS: 2830 10:16:27 -4063.425248 2.5480 BFGS: 2831 10:16:27 -4063.487427 2.5316 BFGS: 2832 10:16:27 -4063.548406 2.5100 BFGS: 2833 10:16:28 -4063.608067 2.4833 BFGS: 2834 10:16:28 -4063.666242 2.4513 BFGS: 2835 10:16:28 -4063.722741 2.4135 BFGS: 2836 10:16:28 -4063.777465 2.3692 BFGS: 2837 10:16:28 -4063.828994 2.3187 BFGS: 2838 10:16:28 -4063.877760 2.2614 BFGS: 2839 10:16:28 -4063.923684 2.1960 BFGS: 2840 10:16:29 -4063.966720 2.1217 BFGS: 2841 10:16:29 -4064.006884 2.0367 BFGS: 2842 10:16:29 -4064.044275 1.9391 BFGS: 2843 10:16:29 -4064.079133 1.8259 BFGS: 2844 10:16:29 -4064.111941 1.6925 BFGS: 2845 10:16:29 -4064.143653 1.5313 BFGS: 2846 10:16:29 -4064.176218 1.3274 BFGS: 2847 10:16:30 -4064.214167 1.0443 BFGS: 2848 10:16:30 -4064.265148 0.9942 BFGS: 2849 10:16:30 -4064.300828 1.0719 BFGS: 2850 10:16:30 -4064.329587 1.0760 BFGS: 2851 10:16:30 -4064.355051 1.0526 BFGS: 2852 10:16:30 -4064.377711 1.0176 BFGS: 2853 10:16:30 -4064.397654 0.9786 BFGS: 2854 10:16:31 -4064.414915 0.9390 BFGS: 2855 10:16:31 -4064.429531 0.8997 BFGS: 2856 10:16:31 -4064.441557 0.8599 BFGS: 2857 10:16:31 -4064.451075 0.8170 BFGS: 2858 10:16:31 -4064.458245 0.7650 BFGS: 2859 10:16:31 -4064.463508 0.6882 BFGS: 2860 10:16:31 -4064.467009 0.6421 BFGS: 2861 10:16:32 -4064.473373 0.5415 BFGS: 2862 10:16:32 -4064.479001 0.4144 BFGS: 2863 10:16:32 -4064.482091 0.4215 BFGS: 2864 10:16:32 -4064.483529 0.4538 BFGS: 2865 10:16:32 -4064.485059 0.4590 BFGS: 2866 10:16:32 -4064.487480 0.4282 BFGS: 2867 10:16:32 -4064.490746 0.4071 BFGS: 2868 10:16:33 -4064.494576 0.4111 BFGS: 2869 10:16:33 -4064.498995 0.4212 BFGS: 2870 10:16:33 -4064.504327 0.4367 BFGS: 2871 10:16:33 -4064.509701 0.4514 BFGS: 2872 10:16:33 -4064.513050 0.4571 BFGS: 2873 10:16:33 -4064.514285 0.4545 BFGS: 2874 10:16:34 -4064.514876 0.4488 BFGS: 2875 10:16:34 -4064.515664 0.4375 BFGS: 2876 10:16:34 -4064.516772 0.4188 BFGS: 2877 10:16:34 -4064.517941 0.3982 BFGS: 2878 10:16:34 -4064.518968 0.4064 BFGS: 2879 10:16:34 -4064.520162 0.4239 BFGS: 2880 10:16:34 -4064.522344 0.4242 BFGS: 2881 10:16:35 -4064.526826 0.3963 BFGS: 2882 10:16:35 -4064.535147 0.3217 BFGS: 2883 10:16:35 -4064.547212 0.2746 BFGS: 2884 10:16:35 -4064.559467 0.1795 BFGS: 2885 10:16:35 -4064.568256 0.1291 BFGS: 2886 10:16:35 -4064.573632 0.1140 BFGS: 2887 10:16:35 -4064.576737 0.1440 BFGS: 2888 10:16:36 -4064.578035 0.1255 BFGS: 2889 10:16:36 -4064.578388 0.1034 BFGS: 2890 10:16:36 -4064.578522 0.0987 BFGS: 2891 10:16:36 -4064.578647 0.1081 BFGS: 2892 10:16:36 -4064.578755 0.1238 BFGS: 2893 10:16:36 -4064.578829 0.1392 BFGS: 2894 10:16:36 -4064.578885 0.1480 BFGS: 2895 10:16:37 -4064.578956 0.1540 BFGS: 2896 10:16:37 -4064.579061 0.1534 BFGS: 2897 10:16:37 -4064.579208 0.1459 BFGS: 2898 10:16:37 -4064.579388 0.1283 BFGS: 2899 10:16:37 -4064.579565 0.1098 BFGS: 2900 10:16:37 -4064.579683 0.0982 BFGS: 2901 10:16:37 -4064.579733 0.0970 BFGS: 2902 10:16:38 -4064.579749 0.0982 BFGS: 2903 10:16:38 -4064.579758 0.0994 BFGS: 2904 10:16:38 -4064.579768 0.0988 BFGS: 2905 10:16:38 -4064.579778 0.0967 BFGS: 2906 10:16:38 -4064.579787 0.0933 BFGS: 2907 10:16:38 -4064.579795 0.0901 BFGS: 2908 10:16:38 -4064.579807 0.0870 BFGS: 2909 10:16:39 -4064.579826 0.0840 BFGS: 2910 10:16:39 -4064.579865 0.0808 BFGS: 2911 10:16:39 -4064.579948 0.0773 BFGS: 2912 10:16:39 -4064.580122 0.0732 BFGS: 2913 10:16:39 -4064.580457 0.0673 BFGS: 2914 10:16:39 -4064.580961 0.0643 BFGS: 2915 10:16:39 -4064.581435 0.0464 BFGS: 2916 10:16:40 -4064.581653 0.0208 BFGS: 2917 10:16:40 -4064.581698 0.0094 BFGS: 2918 10:16:40 -4064.581705 0.0038 BFGS: 2919 10:16:40 -4064.581706 0.0017 BFGS: 2920 10:16:40 -4064.581706 0.0005 BFGS: 2921 10:16:40 -4064.581706 0.0003 BFGS: 2922 10:16:41 -4064.581706 0.0002 BFGS: 2923 10:16:41 -4064.581706 0.0001 BFGS: 2924 10:16:41 -4064.581706 0.0000 BFGS: 2925 10:16:41 -4064.581706 0.0000 BFGS: 2926 10:16:41 -4064.581706 0.0000 BFGS: 2927 10:16:41 -4064.581706 0.0000 BFGS: 2928 10:16:41 -4064.581706 0.0000 BFGS: 2929 10:16:42 -4064.581706 0.0000 BFGS: 2930 10:16:42 -4064.581706 0.0000 BFGS: 2931 10:16:42 -4064.581706 0.0000 BFGS: 2932 10:16:42 -4064.581706 0.0000 Minimization converged after 2932 steps. Maximum force component: 1.0822091811334482e-08 eV/Angstrom Maximum stress component: 6.675159051136956e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.31251950e-32 3.88854363e-01 0.00000000e+00] [2.73382060e-32 6.11145637e-01 0.00000000e+00] [4.58379201e-32 8.88854363e-01 5.00000000e-01] [1.20659129e-31 1.11145637e-01 5.00000000e-01] [5.00000000e-01 3.88854363e-01 5.00000000e-01] [5.00000000e-01 6.11145637e-01 5.00000000e-01] [5.00000000e-01 8.88854363e-01 0.00000000e+00] [5.00000000e-01 1.11145637e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 1.22726468e-01] [3.38792814e-32 5.64147068e-32 8.77273532e-01] [0.00000000e+00 5.00000000e-01 6.22726468e-01] [5.89283396e-32 5.00000000e-01 3.77273532e-01] [5.00000000e-01 0.00000000e+00 6.22726468e-01] [5.00000000e-01 2.99327493e-32 3.77273532e-01] [5.00000000e-01 5.00000000e-01 1.22726468e-01] [5.00000000e-01 5.00000000e-01 8.77273532e-01] [0.00000000e+00 7.66776010e-01 2.02668515e-01] [0.00000000e+00 2.33223990e-01 2.02668515e-01] [0.00000000e+00 7.66776010e-01 7.97331485e-01] [1.05129847e-35 2.33223990e-01 7.97331485e-01] [0.00000000e+00 2.66776010e-01 7.02668515e-01] [0.00000000e+00 7.33223990e-01 7.02668515e-01] [0.00000000e+00 2.66776010e-01 2.97331485e-01] [1.68438516e-35 7.33223990e-01 2.97331485e-01] [5.00000000e-01 7.66776010e-01 7.02668515e-01] [5.00000000e-01 2.33223990e-01 7.02668515e-01] [5.00000000e-01 7.66776010e-01 2.97331485e-01] [5.00000000e-01 2.33223990e-01 2.97331485e-01] [5.00000000e-01 2.66776010e-01 2.02668515e-01] [5.00000000e-01 7.33223990e-01 2.02668515e-01] [5.00000000e-01 2.66776010e-01 7.97331485e-01] [5.00000000e-01 7.33223990e-01 7.97331485e-01] [9.42431211e-01 4.44208794e-36 2.15164176e-01] [5.75687892e-02 0.00000000e+00 2.15164176e-01] [5.75687892e-02 0.00000000e+00 7.84835824e-01] [9.42431211e-01 2.61280215e-36 7.84835824e-01] [9.42431211e-01 5.00000000e-01 7.15164176e-01] [5.75687892e-02 5.00000000e-01 7.15164176e-01] [5.75687892e-02 5.00000000e-01 2.84835824e-01] [9.42431211e-01 5.00000000e-01 2.84835824e-01] [4.42431211e-01 4.83140967e-37 7.15164176e-01] [5.57568789e-01 0.00000000e+00 7.15164176e-01] [5.57568789e-01 3.79233000e-36 2.84835824e-01] [4.42431211e-01 0.00000000e+00 2.84835824e-01] [4.42431211e-01 5.00000000e-01 2.15164176e-01] [5.57568789e-01 5.00000000e-01 2.15164176e-01] [5.57568789e-01 5.00000000e-01 7.84835824e-01] [4.42431211e-01 5.00000000e-01 7.84835824e-01] [8.87592526e-01 7.68307262e-01 1.97607681e-01] [1.12407474e-01 2.31692738e-01 1.97607681e-01] [1.12407474e-01 7.68307262e-01 8.02392319e-01] [8.87592526e-01 2.31692738e-01 8.02392319e-01] [8.87592526e-01 2.68307262e-01 6.97607681e-01] [1.12407474e-01 7.31692738e-01 6.97607681e-01] [1.12407474e-01 2.68307262e-01 3.02392319e-01] [8.87592526e-01 7.31692738e-01 3.02392319e-01] [3.87592526e-01 7.68307262e-01 6.97607681e-01] [6.12407474e-01 2.31692738e-01 6.97607681e-01] [6.12407474e-01 7.68307262e-01 3.02392319e-01] [3.87592526e-01 2.31692738e-01 3.02392319e-01] [3.87592526e-01 2.68307262e-01 1.97607681e-01] [6.12407474e-01 7.31692738e-01 1.97607681e-01] [6.12407474e-01 2.68307262e-01 8.02392319e-01] [3.87592526e-01 7.31692738e-01 8.02392319e-01] [1.12407474e-01 2.31692738e-01 8.02392319e-01] [8.87592526e-01 7.68307262e-01 8.02392319e-01] [8.87592526e-01 2.31692738e-01 1.97607681e-01] [1.12407474e-01 7.68307262e-01 1.97607681e-01] [1.12407474e-01 7.31692738e-01 3.02392319e-01] [8.87592526e-01 2.68307262e-01 3.02392319e-01] [8.87592526e-01 7.31692738e-01 6.97607681e-01] [1.12407474e-01 2.68307262e-01 6.97607681e-01] [6.12407474e-01 2.31692738e-01 3.02392319e-01] [3.87592526e-01 7.68307262e-01 3.02392319e-01] [3.87592526e-01 2.31692738e-01 6.97607681e-01] [6.12407474e-01 7.68307262e-01 6.97607681e-01] [6.12407474e-01 7.31692738e-01 8.02392319e-01] [3.87592526e-01 2.68307262e-01 8.02392319e-01] [3.87592526e-01 7.31692738e-01 1.97607681e-01] [6.12407474e-01 2.68307262e-01 1.97607681e-01] [9.41439613e-01 3.11332993e-01 7.76218449e-01] [5.85603866e-02 6.88667007e-01 7.76218449e-01] [5.85603866e-02 3.11332993e-01 2.23781551e-01] [9.41439613e-01 6.88667007e-01 2.23781551e-01] [9.41439613e-01 8.11332993e-01 2.76218449e-01] [5.85603866e-02 1.88667007e-01 2.76218449e-01] [5.85603866e-02 8.11332993e-01 7.23781551e-01] [9.41439613e-01 1.88667007e-01 7.23781551e-01] [4.41439613e-01 3.11332993e-01 2.76218449e-01] [5.58560387e-01 6.88667007e-01 2.76218449e-01] [5.58560387e-01 3.11332993e-01 7.23781551e-01] [4.41439613e-01 6.88667007e-01 7.23781551e-01] [4.41439613e-01 8.11332993e-01 7.76218449e-01] [5.58560387e-01 1.88667007e-01 7.76218449e-01] [5.58560387e-01 8.11332993e-01 2.23781551e-01] [4.41439613e-01 1.88667007e-01 2.23781551e-01] [5.85603866e-02 6.88667007e-01 2.23781551e-01] [9.41439613e-01 3.11332993e-01 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8.21164598e-01] [9.61630733e-02 4.22768179e-01 8.21164598e-01] [9.61630733e-02 7.72318212e-02 6.78835402e-01] [9.03836927e-01 9.22768179e-01 6.78835402e-01] [9.03836927e-01 7.72318212e-02 3.21164598e-01] [9.61630733e-02 9.22768179e-01 3.21164598e-01] [5.96163073e-01 5.77231821e-01 6.78835402e-01] [4.03836927e-01 4.22768179e-01 6.78835402e-01] [4.03836927e-01 5.77231821e-01 3.21164598e-01] [5.96163073e-01 4.22768179e-01 3.21164598e-01] [5.96163073e-01 7.72318212e-02 1.78835402e-01] [4.03836927e-01 9.22768179e-01 1.78835402e-01] [4.03836927e-01 7.72318212e-02 8.21164598e-01] [5.96163073e-01 9.22768179e-01 8.21164598e-01]] cellpar = Cell([[11.260212394569406, 6.976665875271264e-36, 0.0], [4.5219430856574026e-36, 13.836481491726927, 0.0], [0.0, 0.0, 12.508218001686835]]) forces = [[ 1.77654827e-29 3.56156817e-10 0.00000000e+00] [-1.16396705e-46 -3.56156817e-10 0.00000000e+00] [ 1.16396705e-46 3.56156817e-10 0.00000000e+00] [-1.16396705e-46 -3.56156817e-10 0.00000000e+00] [ 1.16396705e-46 3.56156817e-10 0.00000000e+00] [-1.16396705e-46 -3.56156817e-10 0.00000000e+00] [ 8.88274134e-30 3.56156817e-10 0.00000000e+00] [-1.16396705e-46 -3.56156817e-10 0.00000000e+00] [-2.22068534e-30 -1.37590474e-66 -6.91619999e-10] [ 2.77585667e-31 1.71988092e-67 6.91619999e-10] [-1.94309967e-30 -1.20391665e-66 -6.91619999e-10] [ 0.00000000e+00 0.00000000e+00 6.91619999e-10] [-6.93964167e-31 -4.29970231e-67 -6.91619999e-10] [ 0.00000000e+00 0.00000000e+00 6.91619999e-10] [-1.11034267e-30 -6.87952370e-67 -6.91619999e-10] [ 1.73491042e-31 1.07492558e-67 6.91619999e-10] [-8.49721519e-46 -2.60002301e-09 -1.08220918e-08] [ 1.77654827e-29 2.60002301e-09 -1.08220918e-08] [-8.49721519e-46 -2.60002301e-09 1.08220918e-08] [-1.77654827e-29 2.60002301e-09 1.08220918e-08] [-8.49721519e-46 -2.60002301e-09 -1.08220918e-08] [ 3.55309654e-29 2.60002301e-09 -1.08220918e-08] [-8.49721519e-46 -2.60002301e-09 1.08220918e-08] [ 8.49721519e-46 2.60002301e-09 1.08220918e-08] [-8.49721519e-46 -2.60002301e-09 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2.62713942e-09] [-1.93208091e-10 -2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 -2.63421323e-09 2.62713942e-09] [-1.93208091e-10 2.63421323e-09 2.62713942e-09] [-1.93208091e-10 -2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 -2.63421323e-09 2.62713942e-09] [-1.93208091e-10 2.63421323e-09 2.62713942e-09] [-1.93208091e-10 -2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 2.63421323e-09 -2.62713942e-09] [-1.93208091e-10 2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 -2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 2.63421323e-09 2.62713942e-09] [-1.93208091e-10 -2.63421323e-09 2.62713942e-09] [-1.93208091e-10 2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 -2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 2.63421323e-09 2.62713942e-09] [-1.93208091e-10 -2.63421323e-09 2.62713942e-09] [-1.93208091e-10 2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 -2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 2.63421323e-09 2.62713942e-09] [-1.93208091e-10 -2.63421323e-09 2.62713942e-09] [-1.93208091e-10 2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 -2.63421323e-09 -2.62713942e-09] [ 1.93208091e-10 2.63421323e-09 2.62713942e-09] [-1.93208091e-10 -2.63421323e-09 2.62713942e-09] [-8.08946619e-10 1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 -1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 1.16953895e-09 1.66202226e-10] [-8.08946619e-10 -1.16953895e-09 1.66202226e-10] [-8.08946619e-10 1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 -1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 1.16953895e-09 1.66202226e-10] [-8.08946619e-10 -1.16953895e-09 1.66202226e-10] [-8.08946619e-10 1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 -1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 1.16953895e-09 1.66202226e-10] [-8.08946619e-10 -1.16953895e-09 1.66202226e-10] [-8.08946619e-10 1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 -1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 1.16953895e-09 1.66202226e-10] [-8.08946619e-10 -1.16953895e-09 1.66202226e-10] [ 8.08946619e-10 -1.16953895e-09 1.66202226e-10] [-8.08946619e-10 1.16953895e-09 1.66202226e-10] [-8.08946619e-10 -1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 -1.16953895e-09 1.66202226e-10] [-8.08946619e-10 1.16953895e-09 1.66202226e-10] [-8.08946619e-10 -1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 -1.16953895e-09 1.66202226e-10] [-8.08946619e-10 1.16953895e-09 1.66202226e-10] [-8.08946619e-10 -1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 -1.16953895e-09 1.66202226e-10] [-8.08946619e-10 1.16953895e-09 1.66202226e-10] [-8.08946619e-10 -1.16953895e-09 -1.66202226e-10] [ 8.08946619e-10 1.16953895e-09 -1.66202226e-10] [ 1.85649294e-27 -1.70547802e-31 -9.86724418e-30] [ 8.52743169e-28 -8.52739009e-31 -3.70021657e-30] [ 1.70548634e-27 1.36438241e-30 -1.46466906e-30] [ 2.93130464e-27 8.52739009e-31 1.23340552e-30] [-1.42123861e-27 1.36438241e-30 -1.19486160e-30] [-4.96545241e-27 2.04657362e-30 2.46681104e-30] [-1.76877587e-27 2.04657362e-30 0.00000000e+00] [-2.84247723e-27 2.04657362e-30 -1.23340552e-30] [-2.22068534e-30 -1.84210780e-09 9.88206099e-10] [ 6.02024916e-46 1.84210780e-09 9.88206099e-10] [-6.02024916e-46 -1.84210780e-09 -9.88206099e-10] [ 6.02024916e-46 1.84210780e-09 -9.88206099e-10] [-6.02024916e-46 -1.84210780e-09 9.88206099e-10] [ 6.02024916e-46 1.84210780e-09 9.88206099e-10] [-2.22068534e-30 -1.84210780e-09 -9.88206099e-10] [ 6.02024916e-46 1.84210780e-09 -9.88206099e-10] [-6.02024916e-46 -1.84210780e-09 9.88206099e-10] [ 6.02024916e-46 1.84210780e-09 9.88206099e-10] [-6.02024916e-46 -1.84210780e-09 -9.88206099e-10] [-4.44137067e-30 1.84210780e-09 -9.88206099e-10] [-6.02024916e-46 -1.84210780e-09 9.88206099e-10] [ 6.02024916e-46 1.84210780e-09 9.88206099e-10] [-6.02024916e-46 -1.84210780e-09 -9.88206099e-10] [-4.44137067e-30 1.84210780e-09 -9.88206099e-10] [-1.07807349e-45 -3.29874648e-09 -3.14263142e-10] [-2.22068534e-30 3.29874648e-09 -3.14263142e-10] [-1.07807349e-45 -3.29874648e-09 3.14263142e-10] [ 1.07807349e-45 3.29874648e-09 3.14263142e-10] [-1.07807349e-45 -3.29874648e-09 -3.14263142e-10] [-2.22068534e-30 3.29874648e-09 -3.14263142e-10] [-4.44137067e-30 -3.29874648e-09 3.14263142e-10] [ 1.07807349e-45 3.29874648e-09 3.14263142e-10] [-1.07807349e-45 -3.29874648e-09 -3.14263142e-10] [-4.44137067e-30 3.29874648e-09 -3.14263142e-10] [-4.44137067e-30 -3.29874648e-09 3.14263142e-10] [ 1.07807349e-45 3.29874648e-09 3.14263142e-10] [-1.07807349e-45 -3.29874648e-09 -3.14263142e-10] [-4.44137067e-30 3.29874648e-09 -3.14263142e-10] [-2.22068534e-30 -3.29874648e-09 3.14263142e-10] [ 1.07807349e-45 3.29874648e-09 3.14263142e-10] [-1.52446654e-09 1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 -1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 -1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 -1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 -1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 -1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 -1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 -1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 -1.25690776e-09 -9.42265165e-10] [ 1.52446654e-09 -1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 -1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 -1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 -1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 -1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 -1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 -1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 1.25690776e-09 -9.42265165e-10] [-1.52446654e-09 -1.25690776e-09 9.42265165e-10] [ 1.52446654e-09 1.25690776e-09 9.42265165e-10]] stress = [ 1.21763321e-11 6.67515905e-11 -1.54339373e-11 0.00000000e+00 0.00000000e+00 -1.26580904e-33] energy per atom = -18.81750789981842 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0