element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI12_122_d_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0585', '1.4508649', '0.91281159'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.91281159 0.25 0.125 ] [0. 0. 0. ]] spacegroup = 122 cell = [[5.0585, 0, 0], [0, 5.0585, 0], [0, 0, 7.3392]] ========================================= Step Time Energy fmax BFGS: 0 15:48:32 -49.757054 22.4977 BFGS: 1 15:48:32 -58.040376 17.2868 BFGS: 2 15:48:32 -64.934024 12.6022 BFGS: 3 15:48:32 -69.804881 10.0606 BFGS: 4 15:48:32 -73.324550 7.7138 BFGS: 5 15:48:32 -75.832359 5.5269 BFGS: 6 15:48:32 -77.536552 3.5170 BFGS: 7 15:48:32 -78.604915 1.7150 BFGS: 8 15:48:32 -79.140258 2.4758 BFGS: 9 15:48:32 -79.441695 3.1409 BFGS: 10 15:48:32 -79.683077 3.5943 BFGS: 11 15:48:32 -79.922137 3.9408 BFGS: 12 15:48:33 -80.172416 4.3128 BFGS: 13 15:48:33 -80.435447 4.6412 BFGS: 14 15:48:33 -80.709748 4.9450 BFGS: 15 15:48:33 -80.992873 5.2357 BFGS: 16 15:48:33 -81.281051 5.5219 BFGS: 17 15:48:33 -81.595916 5.8021 BFGS: 18 15:48:34 -81.954210 6.0375 BFGS: 19 15:48:34 -82.360518 6.2393 BFGS: 20 15:48:34 -82.815238 6.4142 BFGS: 21 15:48:34 -83.316883 6.5658 BFGS: 22 15:48:34 -83.862188 6.6978 BFGS: 23 15:48:34 -84.447287 6.8136 BFGS: 24 15:48:34 -85.068327 6.9160 BFGS: 25 15:48:34 -85.721743 7.0074 BFGS: 26 15:48:34 -86.404361 7.0898 BFGS: 27 15:48:35 -87.113408 7.1648 BFGS: 28 15:48:35 -87.846507 7.2339 BFGS: 29 15:48:36 -88.607003 7.3424 BFGS: 30 15:48:36 -89.392802 7.4000 BFGS: 31 15:48:37 -90.196681 7.4556 BFGS: 32 15:48:38 -91.017681 7.5099 BFGS: 33 15:48:38 -91.855076 7.5851 BFGS: 34 15:48:39 -92.708362 7.7262 BFGS: 35 15:48:39 -93.577778 7.9061 BFGS: 36 15:48:40 -94.469069 8.0783 BFGS: 37 15:48:40 -95.385011 8.2357 BFGS: 38 15:48:41 -96.315605 8.4001 BFGS: 39 15:48:41 -97.261391 8.5717 BFGS: 40 15:48:41 -98.223008 8.7509 BFGS: 41 15:48:41 -99.201179 8.9378 BFGS: 42 15:48:41 -100.196700 9.1328 BFGS: 43 15:48:42 -101.210427 9.3362 BFGS: 44 15:48:42 -102.243269 9.5482 BFGS: 45 15:48:42 -103.296174 9.7691 BFGS: 46 15:48:43 -104.370123 9.9990 BFGS: 47 15:48:43 -105.466955 10.2659 BFGS: 48 15:48:44 -106.586091 10.5294 BFGS: 49 15:48:44 -107.727438 10.7886 BFGS: 50 15:48:45 -108.897452 11.0910 BFGS: 51 15:48:45 -110.096791 11.3719 BFGS: 52 15:48:46 -111.327471 11.6623 BFGS: 53 15:48:46 -112.585757 11.9638 BFGS: 54 15:48:47 -113.872892 12.2763 BFGS: 55 15:48:47 -115.190075 12.6002 BFGS: 56 15:48:48 -116.538464 12.9356 BFGS: 57 15:48:48 -117.919185 13.2827 BFGS: 58 15:48:48 -119.336034 13.6597 BFGS: 59 15:48:49 -120.798996 14.0761 BFGS: 60 15:48:49 -122.293274 14.4669 BFGS: 61 15:48:49 -123.830936 14.8762 BFGS: 62 15:48:50 -125.413823 15.2890 BFGS: 63 15:48:50 -127.034509 15.7277 BFGS: 64 15:48:50 -128.696995 16.1670 BFGS: 65 15:48:51 -130.399245 16.6195 BFGS: 66 15:48:51 -132.143671 17.0901 BFGS: 67 15:48:51 -133.938363 17.5702 BFGS: 68 15:48:51 -135.776442 18.1053 BFGS: 69 15:48:51 -137.655312 18.6929 BFGS: 70 15:48:51 -139.573580 19.2140 BFGS: 71 15:48:52 -141.539786 19.7491 BFGS: 72 15:48:52 -143.554611 20.2979 BFGS: 73 15:48:52 -145.618750 20.8605 BFGS: 74 15:48:53 -147.732897 21.4366 BFGS: 75 15:48:53 -149.898301 22.0302 BFGS: 76 15:48:54 -152.122413 22.6571 BFGS: 77 15:48:54 -154.393912 23.2721 BFGS: 78 15:48:55 -156.717568 23.8994 BFGS: 79 15:48:55 -159.097674 24.5384 BFGS: 80 15:48:55 -161.531502 25.2000 BFGS: 81 15:48:56 -164.024228 25.8608 BFGS: 82 15:48:57 -166.572756 26.5860 BFGS: 83 15:48:57 -169.174065 27.2647 BFGS: 84 15:48:58 -171.830013 27.9504 BFGS: 85 15:48:58 -174.543827 28.6875 BFGS: 86 15:48:59 -177.319787 29.3834 BFGS: 87 15:48:59 -180.148372 30.0815 BFGS: 88 15:49:00 -183.031204 30.8157 BFGS: 89 15:49:00 -185.963551 31.5119 BFGS: 90 15:49:01 -188.951039 32.2033 BFGS: 91 15:49:01 -191.992840 32.8866 BFGS: 92 15:49:02 -195.087981 33.5584 BFGS: 93 15:49:02 -198.238232 34.2485 BFGS: 94 15:49:03 -201.452362 34.8865 BFGS: 95 15:49:03 -204.712295 35.4996 BFGS: 96 15:49:04 -208.017907 36.0822 BFGS: 97 15:49:05 -211.369051 36.6820 BFGS: 98 15:49:06 -214.763184 37.2344 BFGS: 99 15:49:07 -218.188109 37.6872 BFGS: 100 15:49:07 -221.655547 38.0897 BFGS: 101 15:49:08 -225.162526 38.4210 BFGS: 102 15:49:10 -228.715537 38.6582 BFGS: 103 15:49:10 -232.305975 38.8188 BFGS: 104 15:49:11 -235.929107 38.8470 BFGS: 105 15:49:12 -239.600014 38.7416 BFGS: 106 15:49:13 -243.266544 38.5155 BFGS: 107 15:49:13 -246.922355 38.1615 BFGS: 108 15:49:14 -250.558294 37.5255 BFGS: 109 15:49:15 -254.159546 36.6551 BFGS: 110 15:49:16 -257.713432 35.5347 BFGS: 111 15:49:17 -261.210114 34.1323 BFGS: 112 15:49:18 -264.620691 32.3282 BFGS: 113 15:49:19 -267.918759 30.1159 BFGS: 114 15:49:19 -271.076769 27.4332 BFGS: 115 15:49:20 -274.065384 24.2058 BFGS: 116 15:49:21 -276.838321 20.3354 BFGS: 117 15:49:21 -279.346733 15.7444 BFGS: 118 15:49:22 -281.521495 10.9384 BFGS: 119 15:49:23 -283.288092 8.4389 BFGS: 120 15:49:23 -284.551569 8.2751 BFGS: 121 15:49:24 -285.179110 13.5168 BFGS: 122 15:49:25 -285.288524 15.3570 BFGS: 123 15:49:26 -285.563075 20.6144 BFGS: 124 15:49:27 -285.805727 22.7108 BFGS: 125 15:49:27 -286.440333 25.4970 BFGS: 126 15:49:28 -287.266621 27.7466 BFGS: 127 15:49:29 -288.278313 29.6658 BFGS: 128 15:49:30 -289.448026 31.2234 BFGS: 129 15:49:31 -290.766780 32.4781 BFGS: 130 15:49:31 -292.206202 33.5322 BFGS: 131 15:49:32 -293.763946 34.3073 BFGS: 132 15:49:33 -295.439592 34.7951 BFGS: 133 15:49:34 -297.232533 35.0134 BFGS: 134 15:49:35 -299.139766 34.7836 BFGS: 135 15:49:35 -301.162778 34.1152 BFGS: 136 15:49:36 -303.091381 33.0379 BFGS: 137 15:49:36 -304.911902 31.4703 BFGS: 138 15:49:37 -306.637984 29.5039 BFGS: 139 15:49:37 -308.252694 27.0785 BFGS: 140 15:49:38 -309.764349 24.3108 BFGS: 141 15:49:39 -311.153913 21.2307 BFGS: 142 15:49:40 -312.401916 17.8827 BFGS: 143 15:49:41 -313.479952 14.4566 BFGS: 144 15:49:41 -314.360840 10.9010 BFGS: 145 15:49:42 -315.025097 7.3079 BFGS: 146 15:49:43 -315.449691 3.7062 BFGS: 147 15:49:44 -315.608293 0.5856 BFGS: 148 15:49:45 -315.610917 0.2260 BFGS: 149 15:49:46 -315.612181 0.2430 BFGS: 150 15:49:46 -315.613540 0.2557 BFGS: 151 15:49:47 -315.614322 0.1407 BFGS: 152 15:49:48 -315.614555 0.0371 BFGS: 153 15:49:48 -315.614581 0.0033 BFGS: 154 15:49:49 -315.614582 0.0009 BFGS: 155 15:49:49 -315.614582 0.0001 BFGS: 156 15:49:50 -315.614582 0.0000 BFGS: 157 15:49:51 -315.614582 0.0000 BFGS: 158 15:49:51 -315.614582 0.0000 BFGS: 159 15:49:51 -315.614582 0.0000 Minimization converged after 159 steps. Maximum force component: 2.9574625539340136e-10 eV/Angstrom Maximum stress component: 5.551306635806642e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 2.50000000e-01 1.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 5.00000000e-01 8.75000000e-01] [1.00000000e+00 2.50000000e-01 6.25000000e-01] [5.04084614e-13 7.50000000e-01 6.25000000e-01] [7.50000000e-01 1.00000000e+00 3.75000000e-01] [2.50000000e-01 5.04167317e-13 3.75000000e-01] [1.80984917e-32 0.00000000e+00 8.22809769e-33] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.84785160e-32 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[3.104754061952383, 8.258977029667202e-36, 3.0624102928457996e-38], [7.38598128691799e-36, 3.1047540619523657, 8.442037733530607e-18], [2.441582320684704e-36, 1.0111500899393578e-17, 4.390785302302793]]) forces = [[-2.95746255e-10 4.89843820e-30 -2.16482429e-30] [ 2.95746255e-10 4.89843820e-30 1.29889458e-30] [ 2.44921910e-30 2.95746255e-10 8.01556420e-28] [ 3.06152387e-30 -2.95746255e-10 -8.02422350e-28] [ 2.95746255e-10 4.89843820e-30 1.73185943e-30] [-2.95746255e-10 4.89843820e-30 -1.73185943e-30] [-8.57226685e-30 2.95746255e-10 8.05020139e-28] [-5.51074297e-30 -2.95746255e-10 -8.01556420e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.79687640e-30 2.60607364e-65 9.66326302e-68] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.95937528e-29 5.21214728e-65 1.93265260e-67]] stress = [ 3.62969904e-10 3.62969904e-10 5.55130664e-10 6.81476436e-26 -3.61668800e-33 -3.67086941e-49] energy per atom = -26.301215141695224 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI12_122_d_a, while relaxed is A2B_cF24_227_c_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.