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 16:16:55 -138.101930 10.826450 BFGS: 1 16:16:55 -140.044966 10.162726 BFGS: 2 16:16:56 -141.412157 9.396233 BFGS: 3 16:16:56 -142.712644 8.782558 BFGS: 4 16:16:57 -143.937640 8.188287 BFGS: 5 16:16:57 -145.065268 7.702794 BFGS: 6 16:16:57 -146.120774 7.231262 BFGS: 7 16:16:58 -147.111736 6.749729 BFGS: 8 16:16:58 -148.070249 6.307133 BFGS: 9 16:16:59 -149.022934 5.882022 BFGS: 10 16:16:59 -149.990473 5.501080 BFGS: 11 16:17:00 -150.936844 5.080251 BFGS: 12 16:17:00 -152.012655 4.854039 BFGS: 13 16:17:01 -153.387492 4.794119 BFGS: 14 16:17:01 -155.323049 5.373671 BFGS: 15 16:17:02 -157.605073 5.907778 BFGS: 16 16:17:02 -160.434245 7.055053 BFGS: 17 16:17:03 -163.271756 7.624879 BFGS: 18 16:17:03 -166.693504 9.088195 BFGS: 19 16:17:04 -169.196799 11.335247 BFGS: 20 16:17:04 -173.263609 12.605077 BFGS: 21 16:17:04 -177.924186 14.252976 BFGS: 22 16:17:05 -183.007122 15.895883 BFGS: 23 16:17:05 -188.394222 17.276544 BFGS: 24 16:17:06 -193.307527 17.788853 BFGS: 25 16:17:06 -196.779982 17.160326 BFGS: 26 16:17:07 -199.400057 15.979655 BFGS: 27 16:17:07 -201.568803 15.194393 BFGS: 28 16:17:07 -203.416399 14.688580 BFGS: 29 16:17:07 -205.021869 14.098313 BFGS: 30 16:17:07 -206.429777 13.503728 BFGS: 31 16:17:07 -207.670927 12.924373 BFGS: 32 16:17:07 -208.774156 12.373678 BFGS: 33 16:17:07 -209.768896 11.882888 BFGS: 34 16:17:07 -210.684904 11.427047 BFGS: 35 16:17:08 -211.555050 11.025517 BFGS: 36 16:17:08 -212.408390 10.678775 BFGS: 37 16:17:09 -213.264656 10.360288 BFGS: 38 16:17:09 -214.205845 10.246904 BFGS: 39 16:17:10 -215.290173 10.225061 BFGS: 40 16:17:11 -216.516629 10.387334 BFGS: 41 16:17:11 -217.929844 10.615509 BFGS: 42 16:17:11 -219.586033 11.089017 BFGS: 43 16:17:12 -221.517626 11.598185 BFGS: 44 16:17:12 -223.786558 12.391170 BFGS: 45 16:17:12 -226.359948 13.090841 BFGS: 46 16:17:12 -229.282095 14.153671 BFGS: 47 16:17:13 -232.257949 14.575128 BFGS: 48 16:17:13 -235.144711 14.795025 BFGS: 49 16:17:14 -237.108431 14.588553 BFGS: 50 16:17:15 -238.289472 16.322259 BFGS: 51 16:17:16 -239.202302 17.356123 BFGS: 52 16:17:16 -240.029976 18.164130 BFGS: 53 16:17:17 -240.831567 18.897403 BFGS: 54 16:17:17 -241.637799 19.658774 BFGS: 55 16:17:18 -242.447798 20.444998 BFGS: 56 16:17:18 -243.257374 21.249751 BFGS: 57 16:17:18 -244.069583 22.076204 BFGS: 58 16:17:19 -244.890107 22.920878 BFGS: 59 16:17:19 -245.715867 23.790582 BFGS: 60 16:17:20 -246.544428 24.677712 BFGS: 61 16:17:20 -247.385208 25.584250 BFGS: 62 16:17:21 -248.236837 26.504851 BFGS: 63 16:17:21 -249.102036 27.430517 BFGS: 64 16:17:21 -249.984379 28.359355 BFGS: 65 16:17:22 -250.886374 29.283730 BFGS: 66 16:17:22 -251.810148 30.195536 BFGS: 67 16:17:22 -252.764074 31.091919 BFGS: 68 16:17:23 -253.748579 31.937515 BFGS: 69 16:17:23 -254.786135 32.727775 BFGS: 70 16:17:23 -255.893815 33.412181 BFGS: 71 16:17:24 -257.105442 33.915395 BFGS: 72 16:17:24 -258.457078 34.078537 BFGS: 73 16:17:25 -259.963819 33.692462 BFGS: 74 16:17:26 -261.426527 32.765843 BFGS: 75 16:17:27 -262.560270 32.018835 BFGS: 76 16:17:27 -263.395007 31.675188 BFGS: 77 16:17:28 -264.070922 31.666436 BFGS: 78 16:17:29 -264.643052 31.865720 BFGS: 79 16:17:29 -265.183316 32.384693 BFGS: 80 16:17:30 -265.694482 32.915599 BFGS: 81 16:17:30 -266.215342 33.600057 BFGS: 82 16:17:31 -266.735203 34.266205 BFGS: 83 16:17:31 -267.263144 34.957011 BFGS: 84 16:17:32 -267.787873 35.615061 BFGS: 85 16:17:33 -268.306577 36.314704 BFGS: 86 16:17:33 -268.815998 37.074886 BFGS: 87 16:17:34 -269.313559 38.035181 BFGS: 88 16:17:34 -269.791111 39.416463 BFGS: 89 16:17:35 -270.245416 40.786933 BFGS: 90 16:17:36 -270.672331 42.193200 BFGS: 91 16:17:36 -271.074929 43.585964 BFGS: 92 16:17:37 -271.459833 44.978044 BFGS: 93 16:17:37 -271.836313 46.299239 BFGS: 94 16:17:37 -272.208139 47.966331 BFGS: 95 16:17:39 -272.579030 49.805823 BFGS: 96 16:17:39 -272.949005 51.698820 BFGS: 97 16:17:40 -273.314136 53.630809 BFGS: 98 16:17:40 -273.676029 55.590520 BFGS: 99 16:17:41 -274.032672 57.513943 BFGS: 100 16:17:41 -274.388739 59.568643 BFGS: 101 16:17:42 -274.735422 61.404797 BFGS: 102 16:17:43 -275.102701 63.560282 BFGS: 103 16:17:43 -275.485526 65.243936 BFGS: 104 16:17:44 -276.006357 67.172014 BFGS: 105 16:17:45 -276.720334 68.522378 BFGS: 106 16:17:45 -277.710012 69.200083 BFGS: 107 16:17:46 -279.039135 68.924762 BFGS: 108 16:17:46 -280.750459 67.936457 BFGS: 109 16:17:47 -282.891894 66.233598 BFGS: 110 16:17:47 -285.480780 63.944525 BFGS: 111 16:17:48 -288.543123 61.122700 BFGS: 112 16:17:48 -292.110412 57.770853 BFGS: 113 16:17:49 -296.238112 53.737344 BFGS: 114 16:17:49 -300.964074 48.704601 BFGS: 115 16:17:50 -306.217698 43.064498 BFGS: 116 16:17:50 -311.621540 36.514563 BFGS: 117 16:17:51 -316.436389 26.889923 BFGS: 118 16:17:51 -319.922160 15.547397 BFGS: 119 16:17:52 -322.474283 7.355094 BFGS: 120 16:17:53 -324.622211 6.165994 BFGS: 121 16:17:54 -326.543269 5.642978 BFGS: 122 16:17:54 -328.316629 4.851257 BFGS: 123 16:17:55 -329.629390 3.985448 BFGS: 124 16:17:56 -329.945951 5.876633 BFGS: 125 16:17:56 -330.234284 2.696960 BFGS: 126 16:17:57 -330.355178 2.584793 BFGS: 127 16:17:57 -330.490062 3.191803 BFGS: 128 16:17:58 -330.523535 3.668770 BFGS: 129 16:17:58 -330.551181 3.520638 BFGS: 130 16:17:59 -330.666471 2.825062 BFGS: 131 16:17:59 -330.735162 2.648994 BFGS: 132 16:18:00 -330.782426 3.032837 BFGS: 133 16:18:00 -330.822459 2.663033 BFGS: 134 16:18:01 -330.861918 1.520779 BFGS: 135 16:18:02 -330.879324 0.516776 BFGS: 136 16:18:02 -330.880958 0.376073 BFGS: 137 16:18:03 -330.881059 0.358730 BFGS: 138 16:18:03 -330.881102 0.348889 BFGS: 139 16:18:04 -330.881120 0.340765 BFGS: 140 16:18:05 -330.881127 0.336919 BFGS: 141 16:18:05 -330.881132 0.330811 BFGS: 142 16:18:05 -330.881135 0.329051 BFGS: 143 16:18:06 -330.881156 0.320160 BFGS: 144 16:18:06 -330.881197 0.308320 BFGS: 145 16:18:07 -330.881314 0.325123 BFGS: 146 16:18:07 -330.881590 0.362405 BFGS: 147 16:18:08 -330.882225 0.398812 BFGS: 148 16:18:08 -330.883373 0.387783 BFGS: 149 16:18:09 -330.884713 0.267101 BFGS: 150 16:18:09 -330.885455 0.093058 BFGS: 151 16:18:10 -330.885589 0.022163 BFGS: 152 16:18:10 -330.885599 0.002445 BFGS: 153 16:18:11 -330.885600 0.000148 BFGS: 154 16:18:12 -330.885600 0.000008 BFGS: 155 16:18:12 -330.885600 0.000002 BFGS: 156 16:18:12 -330.885600 0.000000 BFGS: 157 16:18:13 -330.885600 0.000000 BFGS: 158 16:18:13 -330.885600 0.000000 BFGS: 159 16:18:14 -330.885600 0.000000 Minimization converged after 159 steps. Maximum force component: 1.9451913871017463e-09 eV/Angstrom Maximum stress component: 3.722302650725198e-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] [2.57911016e-32 8.08802569e-01 2.50000000e-01] [5.00000000e-01 6.91197431e-01 7.50000000e-01] [0.00000000e+00 1.91197431e-01 7.50000000e-01] [5.00000000e-01 3.08802569e-01 2.50000000e-01]] cellpar = Cell([[3.977912687249389, 1.0128220524166125e-34, 0.0], [-5.356773497176304e-35, 4.749342100108818, 0.0], [0.0, 0.0, 2.452538501107091]]) forces = [[-1.38480927e-09 -7.08840775e-10 -2.55134832e-10] [ 1.38480927e-09 7.08840775e-10 -2.55134832e-10] [ 1.38480927e-09 -7.08840775e-10 2.55134832e-10] [-1.38480927e-09 7.08840775e-10 2.55134832e-10] [ 1.38480927e-09 7.08840775e-10 2.55134832e-10] [-1.38480927e-09 -7.08840775e-10 2.55134832e-10] [-1.38480927e-09 7.08840775e-10 -2.55134832e-10] [ 1.38480927e-09 -7.08840775e-10 -2.55134832e-10] [ 1.25520792e-29 1.94519139e-09 0.00000000e+00] [-6.27603961e-30 -1.94519139e-09 0.00000000e+00] [-6.27603961e-30 -1.94519139e-09 -9.67355871e-31] [ 1.25520792e-29 1.94519139e-09 0.00000000e+00]] stress = [ 2.74455207e-10 -5.51194515e-11 3.72230265e-10 0.00000000e+00 0.00000000e+00 4.17553121e-32] energy per atom = -27.57379996910773 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0