element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1143', '1.2352283', '1.1008677', '0.8479227', '0.26915647', '0.61764058', '0.080012681'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.26915647 0.61764058 0.08001268] [0. 0.8479227 0.25 ]] spacegroup = 60 cell = [[4.1143, 0, 0], [0, 5.0821, 0], [0, 0, 4.5293]] ========================================= Step Time Energy fmax BFGS: 0 11:54:11 -138.101930 10.826450 BFGS: 1 11:54:11 -140.044966 10.162726 BFGS: 2 11:54:12 -141.412157 9.396233 BFGS: 3 11:54:12 -142.712644 8.782558 BFGS: 4 11:54:13 -143.937640 8.188287 BFGS: 5 11:54:13 -145.065268 7.702794 BFGS: 6 11:54:13 -146.120774 7.231262 BFGS: 7 11:54:14 -147.111736 6.749729 BFGS: 8 11:54:14 -148.070249 6.307133 BFGS: 9 11:54:15 -149.022934 5.882022 BFGS: 10 11:54:15 -149.990473 5.501080 BFGS: 11 11:54:16 -150.936844 5.080251 BFGS: 12 11:54:17 -152.012655 4.854039 BFGS: 13 11:54:17 -153.387492 4.794119 BFGS: 14 11:54:18 -155.323049 5.373671 BFGS: 15 11:54:18 -157.605073 5.907778 BFGS: 16 11:54:19 -160.434245 7.055053 BFGS: 17 11:54:19 -163.271756 7.624879 BFGS: 18 11:54:20 -166.693504 9.088195 BFGS: 19 11:54:20 -169.196799 11.335247 BFGS: 20 11:54:21 -173.263609 12.605077 BFGS: 21 11:54:22 -177.924186 14.252976 BFGS: 22 11:54:22 -183.007122 15.895883 BFGS: 23 11:54:23 -188.394222 17.276544 BFGS: 24 11:54:23 -193.307527 17.788853 BFGS: 25 11:54:24 -196.779982 17.160326 BFGS: 26 11:54:25 -199.400057 15.979655 BFGS: 27 11:54:25 -201.568803 15.194393 BFGS: 28 11:54:26 -203.416399 14.688580 BFGS: 29 11:54:26 -205.021869 14.098313 BFGS: 30 11:54:27 -206.429777 13.503728 BFGS: 31 11:54:28 -207.670927 12.924373 BFGS: 32 11:54:28 -208.774156 12.373678 BFGS: 33 11:54:29 -209.768896 11.882888 BFGS: 34 11:54:29 -210.684904 11.427047 BFGS: 35 11:54:30 -211.555050 11.025517 BFGS: 36 11:54:31 -212.408390 10.678775 BFGS: 37 11:54:31 -213.264656 10.360288 BFGS: 38 11:54:32 -214.205845 10.246904 BFGS: 39 11:54:33 -215.290173 10.225061 BFGS: 40 11:54:33 -216.516629 10.387334 BFGS: 41 11:54:34 -217.929844 10.615509 BFGS: 42 11:54:35 -219.586033 11.089017 BFGS: 43 11:54:35 -221.517626 11.598185 BFGS: 44 11:54:36 -223.786558 12.391170 BFGS: 45 11:54:36 -226.359948 13.090841 BFGS: 46 11:54:37 -229.282095 14.153671 BFGS: 47 11:54:38 -232.257949 14.575128 BFGS: 48 11:54:39 -235.144711 14.795025 BFGS: 49 11:54:39 -237.108431 14.588553 BFGS: 50 11:54:40 -238.289472 16.322259 BFGS: 51 11:54:41 -239.202302 17.356123 BFGS: 52 11:54:41 -240.029976 18.164130 BFGS: 53 11:54:42 -240.831567 18.897403 BFGS: 54 11:54:43 -241.637799 19.658774 BFGS: 55 11:54:43 -242.447798 20.444998 BFGS: 56 11:54:44 -243.257374 21.249751 BFGS: 57 11:54:45 -244.069583 22.076204 BFGS: 58 11:54:45 -244.890107 22.920878 BFGS: 59 11:54:46 -245.715867 23.790583 BFGS: 60 11:54:47 -246.544428 24.677712 BFGS: 61 11:54:48 -247.385208 25.584250 BFGS: 62 11:54:48 -248.236837 26.504851 BFGS: 63 11:54:49 -249.102036 27.430517 BFGS: 64 11:54:50 -249.984379 28.359355 BFGS: 65 11:54:51 -250.886374 29.283730 BFGS: 66 11:54:51 -251.810148 30.195536 BFGS: 67 11:54:52 -252.764074 31.091920 BFGS: 68 11:54:53 -253.748579 31.937515 BFGS: 69 11:54:53 -254.786136 32.727775 BFGS: 70 11:54:54 -255.893816 33.412181 BFGS: 71 11:54:55 -257.105442 33.915395 BFGS: 72 11:54:56 -258.457079 34.078536 BFGS: 73 11:54:56 -259.963819 33.692461 BFGS: 74 11:54:57 -261.426527 32.765841 BFGS: 75 11:54:58 -262.560269 32.018834 BFGS: 76 11:54:59 -263.395007 31.675187 BFGS: 77 11:54:59 -264.070921 31.666437 BFGS: 78 11:55:00 -264.643051 31.865721 BFGS: 79 11:55:01 -265.183315 32.384695 BFGS: 80 11:55:02 -265.694481 32.915601 BFGS: 81 11:55:03 -266.215340 33.600059 BFGS: 82 11:55:03 -266.735202 34.266207 BFGS: 83 11:55:04 -267.263143 34.957013 BFGS: 84 11:55:05 -267.787872 35.615063 BFGS: 85 11:55:06 -268.306576 36.314706 BFGS: 86 11:55:06 -268.815996 37.074890 BFGS: 87 11:55:07 -269.313556 38.035184 BFGS: 88 11:55:08 -269.791106 39.416468 BFGS: 89 11:55:09 -270.245410 40.786940 BFGS: 90 11:55:10 -270.672323 42.193210 BFGS: 91 11:55:10 -271.074919 43.585977 BFGS: 92 11:55:11 -271.459823 44.978058 BFGS: 93 11:55:12 -271.836302 46.299253 BFGS: 94 11:55:13 -272.208128 47.966351 BFGS: 95 11:55:13 -272.579020 49.805843 BFGS: 96 11:55:14 -272.948995 51.698841 BFGS: 97 11:55:15 -273.314127 53.630831 BFGS: 98 11:55:15 -273.676020 55.590543 BFGS: 99 11:55:16 -274.032663 57.513968 BFGS: 100 11:55:17 -274.388732 59.568670 BFGS: 101 11:55:18 -274.735415 61.404823 BFGS: 102 11:55:19 -275.102694 63.560313 BFGS: 103 11:55:19 -275.485520 65.243968 BFGS: 104 11:55:20 -276.006350 67.172047 BFGS: 105 11:55:21 -276.720325 68.522413 BFGS: 106 11:55:22 -277.709996 69.200113 BFGS: 107 11:55:22 -279.039110 68.924794 BFGS: 108 11:55:23 -280.750423 67.936496 BFGS: 109 11:55:24 -282.891846 66.233646 BFGS: 110 11:55:25 -285.480718 63.944585 BFGS: 111 11:55:25 -288.543047 61.122776 BFGS: 112 11:55:26 -292.110321 57.770951 BFGS: 113 11:55:27 -296.238007 53.737470 BFGS: 114 11:55:28 -300.963958 48.704768 BFGS: 115 11:55:28 -306.217578 43.064665 BFGS: 116 11:55:29 -311.621434 36.514795 BFGS: 117 11:55:30 -316.436316 26.890213 BFGS: 118 11:55:31 -319.922117 15.547630 BFGS: 119 11:55:31 -322.474246 7.355117 BFGS: 120 11:55:32 -324.622179 6.165974 BFGS: 121 11:55:32 -326.543235 5.642968 BFGS: 122 11:55:33 -328.316600 4.851261 BFGS: 123 11:55:34 -329.629383 3.985496 BFGS: 124 11:55:34 -329.945925 5.876981 BFGS: 125 11:55:35 -330.234286 2.696835 BFGS: 126 11:55:36 -330.355177 2.584747 BFGS: 127 11:55:36 -330.490076 3.191585 BFGS: 128 11:55:37 -330.523552 3.668895 BFGS: 129 11:55:38 -330.551200 3.520177 BFGS: 130 11:55:38 -330.666573 2.822847 BFGS: 131 11:55:39 -330.735374 2.645184 BFGS: 132 11:55:40 -330.782711 3.028255 BFGS: 133 11:55:40 -330.822735 2.658160 BFGS: 134 11:55:41 -330.861938 1.520474 BFGS: 135 11:55:41 -330.879334 0.516312 BFGS: 136 11:55:42 -330.880963 0.375873 BFGS: 137 11:55:43 -330.881063 0.358527 BFGS: 138 11:55:43 -330.881107 0.348712 BFGS: 139 11:55:44 -330.881124 0.340583 BFGS: 140 11:55:45 -330.881131 0.336778 BFGS: 141 11:55:45 -330.881137 0.330617 BFGS: 142 11:55:46 -330.881140 0.328758 BFGS: 143 11:55:46 -330.881162 0.319686 BFGS: 144 11:55:47 -330.881205 0.307505 BFGS: 145 11:55:48 -330.881327 0.325965 BFGS: 146 11:55:48 -330.881616 0.363370 BFGS: 147 11:55:49 -330.882273 0.398526 BFGS: 148 11:55:50 -330.883444 0.383090 BFGS: 149 11:55:50 -330.884770 0.257173 BFGS: 150 11:55:51 -330.885472 0.085716 BFGS: 151 11:55:51 -330.885591 0.020555 BFGS: 152 11:55:52 -330.885599 0.002249 BFGS: 153 11:55:53 -330.885600 0.000097 BFGS: 154 11:55:53 -330.885600 0.000010 BFGS: 155 11:55:54 -330.885600 0.000002 BFGS: 156 11:55:55 -330.885600 0.000000 BFGS: 157 11:55:55 -330.885600 0.000000 BFGS: 158 11:55:56 -330.885600 0.000000 BFGS: 159 11:55:56 -330.885600 0.000000 Minimization converged after 159 steps. Maximum force component: 1.9225279294975486e-09 eV/Angstrom Maximum stress component: 4.136051464678712e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[1.41580457e-01 5.26937780e-01 8.80804087e-01] [3.58419543e-01 9.73062220e-01 3.80804087e-01] [8.58419543e-01 5.26937780e-01 6.19195913e-01] [6.41580457e-01 9.73062220e-01 1.19195913e-01] [8.58419543e-01 4.73062220e-01 1.19195913e-01] [6.41580457e-01 2.69377798e-02 6.19195913e-01] [1.41580457e-01 4.73062220e-01 3.80804087e-01] [3.58419543e-01 2.69377798e-02 8.80804087e-01] [0.00000000e+00 8.08802569e-01 2.50000000e-01] [5.00000000e-01 6.91197431e-01 7.50000000e-01] [1.79902447e-32 1.91197431e-01 7.50000000e-01] [5.00000000e-01 3.08802569e-01 2.50000000e-01]] cellpar = Cell([[3.977912687247985, -5.3747038782509916e-36, 0.0], [9.400076971115243e-35, 4.7493421001094855, 0.0], [0.0, 0.0, 2.452538501107961]]) forces = [[-1.48600789e-09 -7.61447459e-10 -1.43565025e-10] [ 1.48600789e-09 7.61447459e-10 -1.43565025e-10] [ 1.48600789e-09 -7.61447459e-10 1.43565025e-10] [-1.48600789e-09 7.61447459e-10 1.43565025e-10] [ 1.48600789e-09 7.61447459e-10 1.43565025e-10] [-1.48600789e-09 -7.61447459e-10 1.43565025e-10] [-1.48600789e-09 7.61447459e-10 -1.43565025e-10] [ 1.48600789e-09 -7.61447459e-10 -1.43565025e-10] [ 1.25520792e-29 1.92252793e-09 0.00000000e+00] [-5.88378713e-31 -1.92252793e-09 0.00000000e+00] [ 1.56900990e-30 -1.92252793e-09 9.67355871e-31] [ 3.80513977e-44 1.92252793e-09 0.00000000e+00]] stress = [ 2.57927364e-10 -5.46898064e-11 4.13605146e-10 0.00000000e+00 0.00000000e+00 -1.67021248e-31] energy per atom = -27.57379996910787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0