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 12:07:26 -49.757054 22.497652 BFGS: 1 12:07:27 -58.040376 17.286787 BFGS: 2 12:07:27 -64.934024 12.602225 BFGS: 3 12:07:27 -69.804881 10.060554 BFGS: 4 12:07:27 -73.324550 7.713753 BFGS: 5 12:07:27 -75.832359 5.526940 BFGS: 6 12:07:28 -77.536552 3.516952 BFGS: 7 12:07:28 -78.604915 1.714960 BFGS: 8 12:07:28 -79.140258 2.475832 BFGS: 9 12:07:28 -79.441695 3.140858 BFGS: 10 12:07:29 -79.683077 3.594313 BFGS: 11 12:07:29 -79.922137 3.940774 BFGS: 12 12:07:29 -80.172416 4.312766 BFGS: 13 12:07:29 -80.435447 4.641186 BFGS: 14 12:07:29 -80.709748 4.944968 BFGS: 15 12:07:30 -80.992873 5.235681 BFGS: 16 12:07:30 -81.281051 5.521908 BFGS: 17 12:07:30 -81.595916 5.802117 BFGS: 18 12:07:30 -81.954210 6.037538 BFGS: 19 12:07:31 -82.360518 6.239332 BFGS: 20 12:07:31 -82.815238 6.414237 BFGS: 21 12:07:31 -83.316883 6.565822 BFGS: 22 12:07:31 -83.862188 6.697828 BFGS: 23 12:07:32 -84.447287 6.813616 BFGS: 24 12:07:32 -85.068327 6.916034 BFGS: 25 12:07:32 -85.721743 7.007449 BFGS: 26 12:07:32 -86.404361 7.089829 BFGS: 27 12:07:33 -87.113408 7.164834 BFGS: 28 12:07:33 -87.846507 7.233882 BFGS: 29 12:07:33 -88.607003 7.342402 BFGS: 30 12:07:33 -89.392802 7.400028 BFGS: 31 12:07:34 -90.196681 7.455574 BFGS: 32 12:07:34 -91.017681 7.509875 BFGS: 33 12:07:34 -91.855076 7.585149 BFGS: 34 12:07:35 -92.708362 7.726172 BFGS: 35 12:07:35 -93.577778 7.906090 BFGS: 36 12:07:35 -94.469069 8.078270 BFGS: 37 12:07:36 -95.385011 8.235743 BFGS: 38 12:07:36 -96.315605 8.400120 BFGS: 39 12:07:36 -97.261391 8.571720 BFGS: 40 12:07:37 -98.223008 8.750850 BFGS: 41 12:07:37 -99.201179 8.937798 BFGS: 42 12:07:37 -100.196700 9.132839 BFGS: 43 12:07:38 -101.210427 9.336235 BFGS: 44 12:07:38 -102.243269 9.548240 BFGS: 45 12:07:38 -103.296174 9.769097 BFGS: 46 12:07:39 -104.370123 9.999044 BFGS: 47 12:07:39 -105.466955 10.265855 BFGS: 48 12:07:39 -106.586091 10.529435 BFGS: 49 12:07:40 -107.727438 10.788650 BFGS: 50 12:07:40 -108.897452 11.091025 BFGS: 51 12:07:40 -110.096791 11.371870 BFGS: 52 12:07:41 -111.327471 11.662346 BFGS: 53 12:07:41 -112.585757 11.963779 BFGS: 54 12:07:42 -113.872892 12.276345 BFGS: 55 12:07:42 -115.190075 12.600225 BFGS: 56 12:07:43 -116.538464 12.935606 BFGS: 57 12:07:43 -117.919185 13.282674 BFGS: 58 12:07:43 -119.336034 13.659685 BFGS: 59 12:07:44 -120.798996 14.076068 BFGS: 60 12:07:44 -122.293274 14.466851 BFGS: 61 12:07:45 -123.830936 14.876195 BFGS: 62 12:07:45 -125.413823 15.289029 BFGS: 63 12:07:45 -127.034509 15.727720 BFGS: 64 12:07:46 -128.696995 16.166966 BFGS: 65 12:07:46 -130.399245 16.619519 BFGS: 66 12:07:47 -132.143671 17.090107 BFGS: 67 12:07:47 -133.938363 17.570246 BFGS: 68 12:07:47 -135.776442 18.105287 BFGS: 69 12:07:48 -137.655312 18.692907 BFGS: 70 12:07:48 -139.573580 19.214008 BFGS: 71 12:07:49 -141.539786 19.749051 BFGS: 72 12:07:49 -143.554611 20.297932 BFGS: 73 12:07:50 -145.618750 20.860502 BFGS: 74 12:07:50 -147.732897 21.436563 BFGS: 75 12:07:50 -149.898301 22.030183 BFGS: 76 12:07:51 -152.122413 22.657065 BFGS: 77 12:07:51 -154.393912 23.272123 BFGS: 78 12:07:52 -156.717568 23.899351 BFGS: 79 12:07:52 -159.097674 24.538386 BFGS: 80 12:07:53 -161.531502 25.200045 BFGS: 81 12:07:53 -164.024228 25.860844 BFGS: 82 12:07:54 -166.572756 26.586017 BFGS: 83 12:07:54 -169.174065 27.264717 BFGS: 84 12:07:54 -171.830013 27.950445 BFGS: 85 12:07:55 -174.543827 28.687465 BFGS: 86 12:07:55 -177.319787 29.383375 BFGS: 87 12:07:56 -180.148372 30.081544 BFGS: 88 12:07:56 -183.031204 30.815736 BFGS: 89 12:07:57 -185.963551 31.511941 BFGS: 90 12:07:57 -188.951039 32.203264 BFGS: 91 12:07:58 -191.992840 32.886577 BFGS: 92 12:07:59 -195.087981 33.558363 BFGS: 93 12:07:59 -198.238232 34.248489 BFGS: 94 12:08:00 -201.452362 34.886503 BFGS: 95 12:08:00 -204.712295 35.499612 BFGS: 96 12:08:01 -208.017907 36.082159 BFGS: 97 12:08:01 -211.369051 36.682025 BFGS: 98 12:08:02 -214.763184 37.234405 BFGS: 99 12:08:03 -218.188109 37.687244 BFGS: 100 12:08:03 -221.655547 38.089746 BFGS: 101 12:08:04 -225.162526 38.420960 BFGS: 102 12:08:04 -228.715537 38.658153 BFGS: 103 12:08:05 -232.305975 38.818759 BFGS: 104 12:08:06 -235.929107 38.846994 BFGS: 105 12:08:06 -239.600014 38.741630 BFGS: 106 12:08:07 -243.266544 38.515486 BFGS: 107 12:08:08 -246.922355 38.161494 BFGS: 108 12:08:08 -250.558294 37.525493 BFGS: 109 12:08:09 -254.159546 36.655141 BFGS: 110 12:08:10 -257.713432 35.534714 BFGS: 111 12:08:10 -261.210114 34.132322 BFGS: 112 12:08:11 -264.620691 32.328171 BFGS: 113 12:08:12 -267.918759 30.115876 BFGS: 114 12:08:13 -271.076769 27.433194 BFGS: 115 12:08:14 -274.065384 24.205784 BFGS: 116 12:08:14 -276.838321 20.335401 BFGS: 117 12:08:15 -279.346733 15.744394 BFGS: 118 12:08:16 -281.521495 10.938448 BFGS: 119 12:08:17 -283.288092 8.438944 BFGS: 120 12:08:17 -284.551569 8.275100 BFGS: 121 12:08:18 -285.179110 13.516781 BFGS: 122 12:08:19 -285.288524 15.357037 BFGS: 123 12:08:20 -285.563075 20.614432 BFGS: 124 12:08:21 -285.805727 22.710756 BFGS: 125 12:08:21 -286.440333 25.496966 BFGS: 126 12:08:22 -287.266621 27.746567 BFGS: 127 12:08:24 -288.278313 29.665848 BFGS: 128 12:08:25 -289.448026 31.223423 BFGS: 129 12:08:26 -290.766780 32.478056 BFGS: 130 12:08:27 -292.206202 33.532182 BFGS: 131 12:08:28 -293.763946 34.307252 BFGS: 132 12:08:29 -295.439592 34.795055 BFGS: 133 12:08:30 -297.232533 35.013414 BFGS: 134 12:08:31 -299.139766 34.783613 BFGS: 135 12:08:32 -301.162778 34.115179 BFGS: 136 12:08:33 -303.091381 33.037855 BFGS: 137 12:08:34 -304.911902 31.470302 BFGS: 138 12:08:35 -306.637984 29.503939 BFGS: 139 12:08:36 -308.252694 27.078482 BFGS: 140 12:08:37 -309.764349 24.310786 BFGS: 141 12:08:38 -311.153913 21.230693 BFGS: 142 12:08:39 -312.401916 17.882689 BFGS: 143 12:08:40 -313.479952 14.456573 BFGS: 144 12:08:41 -314.360840 10.900957 BFGS: 145 12:08:43 -315.025097 7.307872 BFGS: 146 12:08:44 -315.449691 3.706193 BFGS: 147 12:08:45 -315.608293 0.585576 BFGS: 148 12:08:46 -315.610917 0.226049 BFGS: 149 12:08:47 -315.612181 0.243047 BFGS: 150 12:08:48 -315.613540 0.255668 BFGS: 151 12:08:49 -315.614322 0.140741 BFGS: 152 12:08:50 -315.614555 0.037135 BFGS: 153 12:08:50 -315.614581 0.003320 BFGS: 154 12:08:51 -315.614582 0.000931 BFGS: 155 12:08:52 -315.614582 0.000136 BFGS: 156 12:08:53 -315.614582 0.000014 BFGS: 157 12:08:54 -315.614582 0.000001 BFGS: 158 12:08:54 -315.614582 0.000000 BFGS: 159 12:08:55 -315.614582 0.000000 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.