element(s): ['Al', 'O'] AFLOW prototype label: A2B3_oC20_63_ac_cf Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6768', '3.3414898', '2.6307158', '0.75399795', '0.10720354', '0.36568771', '0.077796453'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.75399795 0.25 ] [0. 0.10720354 0.25 ] [0. 0.36568771 0.07779645]] spacegroup = 63 cell = [[2.6768, 0, 0], [0, 8.9445, 0], [0, 0, 7.0419]] ========================================= Step Time Energy fmax BFGS: 0 10:18:19 -268.138315 16.6442 BFGS: 1 10:18:19 -272.078984 16.6523 BFGS: 2 10:18:19 -275.164528 16.6526 BFGS: 3 10:18:19 -277.977458 16.6147 BFGS: 4 10:18:19 -280.614246 16.5757 BFGS: 5 10:18:19 -283.106370 16.5103 BFGS: 6 10:18:19 -285.487533 16.4401 BFGS: 7 10:18:19 -287.781585 16.3709 BFGS: 8 10:18:19 -290.011166 16.2989 BFGS: 9 10:18:19 -292.193225 16.2336 BFGS: 10 10:18:19 -294.341088 16.1615 BFGS: 11 10:18:19 -296.467928 16.0954 BFGS: 12 10:18:19 -298.583213 16.0104 BFGS: 13 10:18:19 -300.698231 15.9177 BFGS: 14 10:18:19 -302.815467 15.8210 BFGS: 15 10:18:19 -304.935076 15.7093 BFGS: 16 10:18:19 -307.061757 15.5800 BFGS: 17 10:18:19 -309.195620 15.4346 BFGS: 18 10:18:19 -311.339325 15.2726 BFGS: 19 10:18:19 -313.492065 15.0935 BFGS: 20 10:18:19 -315.653617 14.9196 BFGS: 21 10:18:19 -317.815667 14.6956 BFGS: 22 10:18:19 -319.990601 14.4476 BFGS: 23 10:18:20 -322.181321 14.2053 BFGS: 24 10:18:20 -324.390077 14.1605 BFGS: 25 10:18:20 -326.618997 14.1145 BFGS: 26 10:18:20 -328.871291 14.0689 BFGS: 27 10:18:20 -331.123666 14.0203 BFGS: 28 10:18:20 -333.388389 13.9861 BFGS: 29 10:18:20 -335.651763 13.9389 BFGS: 30 10:18:20 -337.901437 13.8828 BFGS: 31 10:18:20 -340.133686 13.8371 BFGS: 32 10:18:20 -342.342272 13.7763 BFGS: 33 10:18:20 -344.531822 13.7164 BFGS: 34 10:18:20 -346.702744 13.6747 BFGS: 35 10:18:20 -348.849803 13.6183 BFGS: 36 10:18:20 -350.980366 13.5572 BFGS: 37 10:18:20 -353.101497 13.4966 BFGS: 38 10:18:20 -355.213985 13.7854 BFGS: 39 10:18:20 -357.312419 14.5653 BFGS: 40 10:18:20 -359.400131 15.3579 BFGS: 41 10:18:20 -361.479364 16.1507 BFGS: 42 10:18:20 -363.554156 16.9489 BFGS: 43 10:18:20 -365.625622 17.7504 BFGS: 44 10:18:20 -367.694854 18.5430 BFGS: 45 10:18:20 -369.761615 19.3332 BFGS: 46 10:18:21 -371.825964 20.1137 BFGS: 47 10:18:21 -373.890081 20.8859 BFGS: 48 10:18:21 -375.945265 21.6413 BFGS: 49 10:18:21 -377.994188 22.3739 BFGS: 50 10:18:21 -380.029652 23.0776 BFGS: 51 10:18:21 -382.052217 23.7540 BFGS: 52 10:18:21 -384.054958 24.3859 BFGS: 53 10:18:21 -386.034879 24.9805 BFGS: 54 10:18:21 -387.978561 25.5077 BFGS: 55 10:18:21 -389.882987 25.9850 BFGS: 56 10:18:21 -391.731587 26.3756 BFGS: 57 10:18:21 -393.526772 26.7094 BFGS: 58 10:18:21 -395.245676 26.9337 BFGS: 59 10:18:21 -396.885431 27.1096 BFGS: 60 10:18:21 -398.422029 27.1366 BFGS: 61 10:18:21 -399.865671 27.1754 BFGS: 62 10:18:21 -401.188200 26.9917 BFGS: 63 10:18:21 -402.426832 27.7924 BFGS: 64 10:18:21 -403.542860 29.5869 BFGS: 65 10:18:21 -404.573968 31.0530 BFGS: 66 10:18:21 -405.500906 32.6358 BFGS: 67 10:18:21 -406.348712 34.0171 BFGS: 68 10:18:21 -407.118598 35.3901 BFGS: 69 10:18:21 -407.826686 36.6343 BFGS: 70 10:18:22 -408.482457 37.8190 BFGS: 71 10:18:22 -409.096782 38.9119 BFGS: 72 10:18:22 -409.679675 39.9582 BFGS: 73 10:18:22 -410.240531 40.9322 BFGS: 74 10:18:22 -410.784494 41.8637 BFGS: 75 10:18:22 -411.317625 42.7467 BFGS: 76 10:18:22 -411.844418 43.5880 BFGS: 77 10:18:22 -412.368554 44.4011 BFGS: 78 10:18:22 -412.891187 45.1870 BFGS: 79 10:18:22 -413.413601 45.9514 BFGS: 80 10:18:22 -413.936332 46.6977 BFGS: 81 10:18:22 -414.460573 47.4270 BFGS: 82 10:18:22 -414.988920 48.1576 BFGS: 83 10:18:22 -415.528962 48.8725 BFGS: 84 10:18:22 -416.098611 49.4858 BFGS: 85 10:18:22 -416.715165 50.0600 BFGS: 86 10:18:22 -417.395478 50.5194 BFGS: 87 10:18:22 -418.149022 50.9457 BFGS: 88 10:18:22 -418.985275 51.2506 BFGS: 89 10:18:22 -419.907603 51.5310 BFGS: 90 10:18:22 -420.923295 51.7019 BFGS: 91 10:18:22 -422.031988 51.8097 BFGS: 92 10:18:22 -423.237941 51.8364 BFGS: 93 10:18:23 -424.543292 51.7896 BFGS: 94 10:18:23 -425.953415 51.6500 BFGS: 95 10:18:23 -427.467964 51.4277 BFGS: 96 10:18:23 -429.094307 51.1105 BFGS: 97 10:18:23 -430.833953 50.6790 BFGS: 98 10:18:23 -432.689260 50.1331 BFGS: 99 10:18:23 -434.661509 49.4635 BFGS: 100 10:18:23 -436.754094 48.6538 BFGS: 101 10:18:23 -438.964219 47.7054 BFGS: 102 10:18:23 -441.256685 46.6359 BFGS: 103 10:18:23 -443.591680 45.4114 BFGS: 104 10:18:23 -445.955066 44.0606 BFGS: 105 10:18:23 -448.330035 42.5921 BFGS: 106 10:18:23 -450.696985 41.0019 BFGS: 107 10:18:23 -453.033692 39.2892 BFGS: 108 10:18:23 -455.336859 37.4639 BFGS: 109 10:18:23 -457.591175 35.5254 BFGS: 110 10:18:23 -459.778045 33.4982 BFGS: 111 10:18:23 -461.877890 31.4045 BFGS: 112 10:18:23 -463.875093 29.2403 BFGS: 113 10:18:24 -465.755497 27.0421 BFGS: 114 10:18:24 -467.505947 24.8169 BFGS: 115 10:18:24 -469.117092 22.5872 BFGS: 116 10:18:24 -470.581170 20.3985 BFGS: 117 10:18:24 -471.893682 18.2160 BFGS: 118 10:18:24 -473.054737 16.0784 BFGS: 119 10:18:24 -474.065247 13.9968 BFGS: 120 10:18:24 -474.926017 12.0058 BFGS: 121 10:18:24 -475.642223 10.0640 BFGS: 122 10:18:24 -476.219133 8.2114 BFGS: 123 10:18:24 -476.662056 6.4384 BFGS: 124 10:18:24 -476.977431 4.7473 BFGS: 125 10:18:24 -477.172497 4.4314 BFGS: 126 10:18:24 -477.254677 4.5845 BFGS: 127 10:18:24 -477.261205 4.6150 BFGS: 128 10:18:25 -477.265770 4.5884 BFGS: 129 10:18:25 -477.279956 4.4631 BFGS: 130 10:18:25 -477.301984 4.1793 BFGS: 131 10:18:25 -477.348172 3.6377 BFGS: 132 10:18:25 -477.429242 2.6766 BFGS: 133 10:18:25 -477.553616 2.4100 BFGS: 134 10:18:25 -477.678448 1.6043 BFGS: 135 10:18:25 -477.746442 1.0948 BFGS: 136 10:18:25 -477.764364 0.6632 BFGS: 137 10:18:25 -477.767729 0.6282 BFGS: 138 10:18:25 -477.768513 0.6059 BFGS: 139 10:18:25 -477.768692 0.6155 BFGS: 140 10:18:25 -477.768747 0.6262 BFGS: 141 10:18:25 -477.768824 0.6405 BFGS: 142 10:18:25 -477.769017 0.6643 BFGS: 143 10:18:25 -477.769505 0.7009 BFGS: 144 10:18:26 -477.770757 0.7530 BFGS: 145 10:18:26 -477.773831 0.8128 BFGS: 146 10:18:26 -477.780744 0.8413 BFGS: 147 10:18:26 -477.793311 0.7397 BFGS: 148 10:18:26 -477.807908 0.4707 BFGS: 149 10:18:26 -477.815428 0.2400 BFGS: 150 10:18:26 -477.816797 0.0482 BFGS: 151 10:18:26 -477.816874 0.0021 BFGS: 152 10:18:26 -477.816883 0.0156 BFGS: 153 10:18:26 -477.816889 0.0050 BFGS: 154 10:18:26 -477.816894 0.0101 BFGS: 155 10:18:26 -477.816896 0.0017 BFGS: 156 10:18:26 -477.816896 0.0001 BFGS: 157 10:18:26 -477.816896 0.0000 BFGS: 158 10:18:26 -477.816896 0.0000 BFGS: 159 10:18:26 -477.816896 0.0000 BFGS: 160 10:18:26 -477.816896 0.0000 BFGS: 161 10:18:26 -477.816896 0.0000 BFGS: 162 10:18:27 -477.816896 0.0000 Minimization converged after 162 steps. Maximum force component: 5.6666307233857005e-09 eV/Angstrom Maximum stress component: 2.7690355114183633e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.91358069e-34 6.98731825e-01 2.50000000e-01] [0.00000000e+00 3.01268175e-01 7.50000000e-01] [5.00000000e-01 1.98731825e-01 2.50000000e-01] [5.00000000e-01 8.01268175e-01 7.50000000e-01] [2.47987076e-35 9.73795488e-01 2.50000000e-01] [8.00068981e-35 2.62045120e-02 7.50000000e-01] [5.00000000e-01 4.73795488e-01 2.50000000e-01] [5.00000000e-01 5.26204512e-01 7.50000000e-01] [1.12205524e-36 2.79269200e-01 4.25263023e-02] [4.65691523e-37 7.20730800e-01 5.42526302e-01] [0.00000000e+00 2.79269200e-01 4.57473698e-01] [8.09667078e-36 7.20730800e-01 9.57473698e-01] [5.00000000e-01 7.79269200e-01 4.25263023e-02] [5.00000000e-01 2.20730800e-01 5.42526302e-01] [5.00000000e-01 7.79269200e-01 4.57473698e-01] [5.00000000e-01 2.20730800e-01 9.57473698e-01]] cellpar = Cell([[2.240677649086698, 3.1830474505907744e-36, 0.0], [-1.7246526935920864e-36, 6.421191008794979, 0.0], [0.0, 0.0, 6.868542945666781]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.90462109e-32 4.78888114e-09 -1.08366500e-29] [ 1.10473937e-31 -4.78888114e-09 5.41832501e-30] [-1.28623440e-45 4.78888114e-09 -1.08366500e-29] [ 1.28623440e-45 -4.78888114e-09 1.49003938e-29] [-2.20947875e-31 -4.80769102e-09 0.00000000e+00] [-1.57403784e-31 4.80769102e-09 -1.10059727e-30] [ 1.29128650e-45 -4.80769102e-09 0.00000000e+00] [-1.10473937e-31 4.80769102e-09 3.04780782e-30] [-1.10473937e-31 -5.66663072e-09 -2.71024444e-09] [-1.52198711e-45 5.66663072e-09 -2.71024444e-09] [-1.10473937e-31 -5.66663072e-09 2.71024444e-09] [ 1.05295472e-31 5.66663072e-09 2.71024444e-09] [ 1.52198711e-45 -5.66663072e-09 -2.71024444e-09] [-1.52198711e-45 5.66663072e-09 -2.71024444e-09] [ 1.52198711e-45 -5.66663072e-09 2.71024444e-09] [ 5.52369687e-32 5.66663072e-09 2.71024444e-09]] stress = [ 1.48422077e-11 1.20929451e-10 -2.76903551e-10 0.00000000e+00 0.00000000e+00 1.37070965e-32] energy per atom = -23.890844790709643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0