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 19:09:07 -138.101930 10.8264 BFGS: 1 19:09:07 -140.044966 10.1627 BFGS: 2 19:09:07 -141.412157 9.3962 BFGS: 3 19:09:07 -142.712644 8.7826 BFGS: 4 19:09:07 -143.937640 8.1883 BFGS: 5 19:09:07 -145.065268 7.7028 BFGS: 6 19:09:07 -146.120774 7.2313 BFGS: 7 19:09:07 -147.111736 6.7497 BFGS: 8 19:09:07 -148.070249 6.3071 BFGS: 9 19:09:07 -149.022934 5.8820 BFGS: 10 19:09:07 -149.990473 5.5011 BFGS: 11 19:09:07 -150.936844 5.0803 BFGS: 12 19:09:07 -152.012655 4.8540 BFGS: 13 19:09:07 -153.387492 4.7941 BFGS: 14 19:09:07 -155.323049 5.3737 BFGS: 15 19:09:07 -157.605073 5.9078 BFGS: 16 19:09:07 -160.434245 7.0551 BFGS: 17 19:09:07 -163.271756 7.6249 BFGS: 18 19:09:07 -166.693504 9.0882 BFGS: 19 19:09:07 -169.196799 11.3352 BFGS: 20 19:09:07 -173.263609 12.6051 BFGS: 21 19:09:07 -177.924186 14.2530 BFGS: 22 19:09:07 -183.007122 15.8959 BFGS: 23 19:09:07 -188.394222 17.2765 BFGS: 24 19:09:07 -193.307527 17.7889 BFGS: 25 19:09:07 -196.779982 17.1603 BFGS: 26 19:09:08 -199.400057 15.9797 BFGS: 27 19:09:08 -201.568803 15.1944 BFGS: 28 19:09:08 -203.416399 14.6886 BFGS: 29 19:09:08 -205.021869 14.0983 BFGS: 30 19:09:08 -206.429777 13.5037 BFGS: 31 19:09:08 -207.670927 12.9244 BFGS: 32 19:09:08 -208.774156 12.3737 BFGS: 33 19:09:08 -209.768896 11.8829 BFGS: 34 19:09:08 -210.684904 11.4270 BFGS: 35 19:09:08 -211.555050 11.0255 BFGS: 36 19:09:08 -212.408390 10.6788 BFGS: 37 19:09:08 -213.264656 10.3603 BFGS: 38 19:09:08 -214.205845 10.2469 BFGS: 39 19:09:08 -215.290173 10.2251 BFGS: 40 19:09:08 -216.516629 10.3873 BFGS: 41 19:09:08 -217.929844 10.6155 BFGS: 42 19:09:08 -219.586033 11.0890 BFGS: 43 19:09:08 -221.517626 11.5982 BFGS: 44 19:09:08 -223.786558 12.3912 BFGS: 45 19:09:08 -226.359948 13.0908 BFGS: 46 19:09:08 -229.282095 14.1537 BFGS: 47 19:09:08 -232.257949 14.5751 BFGS: 48 19:09:08 -235.144711 14.7950 BFGS: 49 19:09:08 -237.108431 14.5886 BFGS: 50 19:09:08 -238.289472 16.3223 BFGS: 51 19:09:08 -239.202302 17.3561 BFGS: 52 19:09:08 -240.029976 18.1641 BFGS: 53 19:09:08 -240.831567 18.8974 BFGS: 54 19:09:09 -241.637799 19.6588 BFGS: 55 19:09:09 -242.447798 20.4450 BFGS: 56 19:09:09 -243.257374 21.2498 BFGS: 57 19:09:09 -244.069583 22.0762 BFGS: 58 19:09:09 -244.890107 22.9209 BFGS: 59 19:09:09 -245.715867 23.7906 BFGS: 60 19:09:09 -246.544428 24.6777 BFGS: 61 19:09:09 -247.385208 25.5843 BFGS: 62 19:09:09 -248.236837 26.5049 BFGS: 63 19:09:09 -249.102036 27.4305 BFGS: 64 19:09:09 -249.984379 28.3594 BFGS: 65 19:09:09 -250.886374 29.2837 BFGS: 66 19:09:09 -251.810148 30.1955 BFGS: 67 19:09:09 -252.764074 31.0919 BFGS: 68 19:09:09 -253.748579 31.9375 BFGS: 69 19:09:09 -254.786136 32.7278 BFGS: 70 19:09:09 -255.893816 33.4122 BFGS: 71 19:09:09 -257.105442 33.9154 BFGS: 72 19:09:09 -258.457079 34.0785 BFGS: 73 19:09:09 -259.963819 33.6925 BFGS: 74 19:09:09 -261.426527 32.7658 BFGS: 75 19:09:09 -262.560269 32.0188 BFGS: 76 19:09:09 -263.395007 31.6752 BFGS: 77 19:09:09 -264.070921 31.6664 BFGS: 78 19:09:09 -264.643051 31.8657 BFGS: 79 19:09:10 -265.183315 32.3847 BFGS: 80 19:09:10 -265.694481 32.9156 BFGS: 81 19:09:10 -266.215340 33.6001 BFGS: 82 19:09:10 -266.735202 34.2662 BFGS: 83 19:09:10 -267.263143 34.9570 BFGS: 84 19:09:10 -267.787872 35.6151 BFGS: 85 19:09:10 -268.306576 36.3147 BFGS: 86 19:09:10 -268.815996 37.0749 BFGS: 87 19:09:10 -269.313556 38.0352 BFGS: 88 19:09:10 -269.791106 39.4165 BFGS: 89 19:09:10 -270.245410 40.7869 BFGS: 90 19:09:10 -270.672323 42.1932 BFGS: 91 19:09:10 -271.074919 43.5860 BFGS: 92 19:09:10 -271.459823 44.9781 BFGS: 93 19:09:10 -271.836302 46.2993 BFGS: 94 19:09:10 -272.208128 47.9664 BFGS: 95 19:09:10 -272.579020 49.8058 BFGS: 96 19:09:10 -272.948995 51.6988 BFGS: 97 19:09:10 -273.314127 53.6308 BFGS: 98 19:09:10 -273.676020 55.5905 BFGS: 99 19:09:11 -274.032663 57.5140 BFGS: 100 19:09:11 -274.388732 59.5687 BFGS: 101 19:09:11 -274.735415 61.4048 BFGS: 102 19:09:11 -275.102694 63.5603 BFGS: 103 19:09:11 -275.485520 65.2440 BFGS: 104 19:09:11 -276.006350 67.1720 BFGS: 105 19:09:11 -276.720325 68.5224 BFGS: 106 19:09:11 -277.709996 69.2001 BFGS: 107 19:09:11 -279.039110 68.9248 BFGS: 108 19:09:11 -280.750423 67.9365 BFGS: 109 19:09:11 -282.891846 66.2336 BFGS: 110 19:09:11 -285.480718 63.9446 BFGS: 111 19:09:11 -288.543047 61.1228 BFGS: 112 19:09:11 -292.110321 57.7710 BFGS: 113 19:09:11 -296.238007 53.7375 BFGS: 114 19:09:11 -300.963958 48.7048 BFGS: 115 19:09:11 -306.217578 43.0647 BFGS: 116 19:09:11 -311.621434 36.5148 BFGS: 117 19:09:11 -316.436316 26.8902 BFGS: 118 19:09:11 -319.922117 15.5476 BFGS: 119 19:09:11 -322.474246 7.3551 BFGS: 120 19:09:11 -324.622179 6.1660 BFGS: 121 19:09:12 -326.543235 5.6430 BFGS: 122 19:09:12 -328.316600 4.8513 BFGS: 123 19:09:12 -329.629383 3.9855 BFGS: 124 19:09:12 -329.945925 5.8770 BFGS: 125 19:09:12 -330.234286 2.6968 BFGS: 126 19:09:12 -330.355177 2.5847 BFGS: 127 19:09:12 -330.490076 3.1916 BFGS: 128 19:09:12 -330.523552 3.6689 BFGS: 129 19:09:12 -330.551200 3.5202 BFGS: 130 19:09:12 -330.666573 2.8228 BFGS: 131 19:09:12 -330.735374 2.6452 BFGS: 132 19:09:12 -330.782711 3.0283 BFGS: 133 19:09:12 -330.822735 2.6582 BFGS: 134 19:09:12 -330.861938 1.5205 BFGS: 135 19:09:12 -330.879334 0.5163 BFGS: 136 19:09:12 -330.880963 0.3759 BFGS: 137 19:09:12 -330.881063 0.3585 BFGS: 138 19:09:12 -330.881107 0.3487 BFGS: 139 19:09:12 -330.881124 0.3406 BFGS: 140 19:09:12 -330.881131 0.3368 BFGS: 141 19:09:12 -330.881137 0.3306 BFGS: 142 19:09:12 -330.881140 0.3288 BFGS: 143 19:09:13 -330.881162 0.3197 BFGS: 144 19:09:13 -330.881205 0.3075 BFGS: 145 19:09:13 -330.881327 0.3260 BFGS: 146 19:09:13 -330.881616 0.3634 BFGS: 147 19:09:13 -330.882273 0.3985 BFGS: 148 19:09:13 -330.883444 0.3831 BFGS: 149 19:09:13 -330.884770 0.2572 BFGS: 150 19:09:13 -330.885472 0.0857 BFGS: 151 19:09:13 -330.885591 0.0206 BFGS: 152 19:09:13 -330.885599 0.0022 BFGS: 153 19:09:13 -330.885600 0.0001 BFGS: 154 19:09:13 -330.885600 0.0000 BFGS: 155 19:09:13 -330.885600 0.0000 BFGS: 156 19:09:13 -330.885600 0.0000 BFGS: 157 19:09:13 -330.885600 0.0000 BFGS: 158 19:09:13 -330.885600 0.0000 BFGS: 159 19:09:13 -330.885600 0.0000 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