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 15:53:27 -268.138315 16.644231 BFGS: 1 15:53:28 -272.078984 16.652256 BFGS: 2 15:53:29 -275.164528 16.652582 BFGS: 3 15:53:30 -277.977458 16.614687 BFGS: 4 15:53:31 -280.614246 16.575730 BFGS: 5 15:53:32 -283.106370 16.510304 BFGS: 6 15:53:33 -285.487533 16.440064 BFGS: 7 15:53:34 -287.781585 16.370907 BFGS: 8 15:53:35 -290.011166 16.298913 BFGS: 9 15:53:36 -292.193225 16.233587 BFGS: 10 15:53:37 -294.341088 16.161548 BFGS: 11 15:53:38 -296.467928 16.095374 BFGS: 12 15:53:39 -298.583213 16.010362 BFGS: 13 15:53:40 -300.698231 15.917670 BFGS: 14 15:53:41 -302.815467 15.821028 BFGS: 15 15:53:42 -304.935076 15.709302 BFGS: 16 15:53:43 -307.061757 15.580016 BFGS: 17 15:53:44 -309.195620 15.434553 BFGS: 18 15:53:45 -311.339325 15.272615 BFGS: 19 15:53:46 -313.492065 15.093523 BFGS: 20 15:53:47 -315.653617 14.919591 BFGS: 21 15:53:48 -317.815667 14.695572 BFGS: 22 15:53:49 -319.990601 14.447559 BFGS: 23 15:53:50 -322.181321 14.205306 BFGS: 24 15:53:51 -324.390077 14.160530 BFGS: 25 15:53:52 -326.618997 14.114538 BFGS: 26 15:53:53 -328.871291 14.068859 BFGS: 27 15:53:54 -331.123666 14.020331 BFGS: 28 15:53:54 -333.388389 13.986093 BFGS: 29 15:53:55 -335.651763 13.938897 BFGS: 30 15:53:56 -337.901437 13.882770 BFGS: 31 15:53:57 -340.133686 13.837117 BFGS: 32 15:53:59 -342.342272 13.776332 BFGS: 33 15:54:00 -344.531822 13.716427 BFGS: 34 15:54:01 -346.702744 13.674737 BFGS: 35 15:54:02 -348.849803 13.618274 BFGS: 36 15:54:03 -350.980366 13.557237 BFGS: 37 15:54:04 -353.101497 13.496627 BFGS: 38 15:54:05 -355.213985 13.785433 BFGS: 39 15:54:05 -357.312419 14.565261 BFGS: 40 15:54:07 -359.400131 15.357929 BFGS: 41 15:54:08 -361.479364 16.150681 BFGS: 42 15:54:09 -363.554156 16.948892 BFGS: 43 15:54:10 -365.625622 17.750376 BFGS: 44 15:54:11 -367.694854 18.543021 BFGS: 45 15:54:13 -369.761615 19.333206 BFGS: 46 15:54:14 -371.825964 20.113679 BFGS: 47 15:54:15 -373.890081 20.885943 BFGS: 48 15:54:16 -375.945265 21.641312 BFGS: 49 15:54:17 -377.994188 22.373927 BFGS: 50 15:54:18 -380.029652 23.077591 BFGS: 51 15:54:20 -382.052217 23.753985 BFGS: 52 15:54:21 -384.054958 24.385924 BFGS: 53 15:54:23 -386.034879 24.980541 BFGS: 54 15:54:24 -387.978561 25.507722 BFGS: 55 15:54:25 -389.882987 25.985035 BFGS: 56 15:54:27 -391.731587 26.375560 BFGS: 57 15:54:28 -393.526772 26.709434 BFGS: 58 15:54:30 -395.245676 26.933709 BFGS: 59 15:54:31 -396.885431 27.109614 BFGS: 60 15:54:33 -398.422029 27.136580 BFGS: 61 15:54:34 -399.865671 27.175362 BFGS: 62 15:54:36 -401.188200 26.991660 BFGS: 63 15:54:37 -402.426832 27.792416 BFGS: 64 15:54:39 -403.542860 29.586914 BFGS: 65 15:54:40 -404.573968 31.053036 BFGS: 66 15:54:41 -405.500906 32.635843 BFGS: 67 15:54:43 -406.348712 34.017115 BFGS: 68 15:54:44 -407.118598 35.390081 BFGS: 69 15:54:45 -407.826686 36.634295 BFGS: 70 15:54:46 -408.482457 37.818999 BFGS: 71 15:54:48 -409.096782 38.911865 BFGS: 72 15:54:49 -409.679675 39.958230 BFGS: 73 15:54:51 -410.240531 40.932169 BFGS: 74 15:54:53 -410.784494 41.863741 BFGS: 75 15:54:54 -411.317625 42.746688 BFGS: 76 15:54:55 -411.844418 43.587987 BFGS: 77 15:54:57 -412.368554 44.401085 BFGS: 78 15:54:58 -412.891187 45.187005 BFGS: 79 15:54:59 -413.413601 45.951412 BFGS: 80 15:55:01 -413.936332 46.697745 BFGS: 81 15:55:02 -414.460573 47.427003 BFGS: 82 15:55:04 -414.988920 48.157642 BFGS: 83 15:55:05 -415.528962 48.872509 BFGS: 84 15:55:07 -416.098611 49.485840 BFGS: 85 15:55:08 -416.715165 50.060010 BFGS: 86 15:55:10 -417.395478 50.519396 BFGS: 87 15:55:11 -418.149022 50.945716 BFGS: 88 15:55:12 -418.985275 51.250586 BFGS: 89 15:55:14 -419.907603 51.531017 BFGS: 90 15:55:15 -420.923295 51.701854 BFGS: 91 15:55:17 -422.031988 51.809703 BFGS: 92 15:55:18 -423.237941 51.836447 BFGS: 93 15:55:19 -424.543292 51.789550 BFGS: 94 15:55:20 -425.953415 51.649996 BFGS: 95 15:55:22 -427.467964 51.427716 BFGS: 96 15:55:23 -429.094307 51.110475 BFGS: 97 15:55:25 -430.833953 50.679020 BFGS: 98 15:55:26 -432.689260 50.133071 BFGS: 99 15:55:27 -434.661509 49.463503 BFGS: 100 15:55:28 -436.754094 48.653823 BFGS: 101 15:55:30 -438.964219 47.705363 BFGS: 102 15:55:31 -441.256685 46.635853 BFGS: 103 15:55:33 -443.591680 45.411362 BFGS: 104 15:55:34 -445.955066 44.060562 BFGS: 105 15:55:35 -448.330035 42.592139 BFGS: 106 15:55:37 -450.696985 41.001877 BFGS: 107 15:55:38 -453.033692 39.289183 BFGS: 108 15:55:40 -455.336859 37.463939 BFGS: 109 15:55:41 -457.591175 35.525446 BFGS: 110 15:55:43 -459.778045 33.498187 BFGS: 111 15:55:44 -461.877890 31.404484 BFGS: 112 15:55:45 -463.875093 29.240348 BFGS: 113 15:55:47 -465.755497 27.042051 BFGS: 114 15:55:48 -467.505947 24.816895 BFGS: 115 15:55:50 -469.117092 22.587229 BFGS: 116 15:55:51 -470.581170 20.398515 BFGS: 117 15:55:52 -471.893682 18.215982 BFGS: 118 15:55:54 -473.054737 16.078415 BFGS: 119 15:55:55 -474.065247 13.996757 BFGS: 120 15:55:56 -474.926017 12.005762 BFGS: 121 15:55:58 -475.642223 10.063969 BFGS: 122 15:55:59 -476.219133 8.211425 BFGS: 123 15:56:01 -476.662056 6.438351 BFGS: 124 15:56:02 -476.977431 4.747308 BFGS: 125 15:56:03 -477.172497 4.431394 BFGS: 126 15:56:05 -477.254677 4.584489 BFGS: 127 15:56:06 -477.261205 4.614997 BFGS: 128 15:56:08 -477.265770 4.588450 BFGS: 129 15:56:09 -477.279956 4.463096 BFGS: 130 15:56:11 -477.301984 4.179283 BFGS: 131 15:56:12 -477.348172 3.637726 BFGS: 132 15:56:13 -477.429242 2.676584 BFGS: 133 15:56:14 -477.553616 2.410045 BFGS: 134 15:56:16 -477.678448 1.604311 BFGS: 135 15:56:17 -477.746442 1.094808 BFGS: 136 15:56:18 -477.764364 0.663210 BFGS: 137 15:56:19 -477.767729 0.628242 BFGS: 138 15:56:21 -477.768513 0.605868 BFGS: 139 15:56:22 -477.768692 0.615543 BFGS: 140 15:56:23 -477.768747 0.626210 BFGS: 141 15:56:25 -477.768824 0.640453 BFGS: 142 15:56:26 -477.769017 0.664325 BFGS: 143 15:56:27 -477.769505 0.700919 BFGS: 144 15:56:28 -477.770757 0.753001 BFGS: 145 15:56:30 -477.773831 0.812789 BFGS: 146 15:56:31 -477.780744 0.841255 BFGS: 147 15:56:32 -477.793311 0.739712 BFGS: 148 15:56:33 -477.807908 0.470695 BFGS: 149 15:56:35 -477.815428 0.239987 BFGS: 150 15:56:36 -477.816797 0.048184 BFGS: 151 15:56:37 -477.816874 0.002095 BFGS: 152 15:56:38 -477.816883 0.015589 BFGS: 153 15:56:40 -477.816889 0.005012 BFGS: 154 15:56:41 -477.816894 0.010122 BFGS: 155 15:56:42 -477.816896 0.001679 BFGS: 156 15:56:44 -477.816896 0.000144 BFGS: 157 15:56:45 -477.816896 0.000028 BFGS: 158 15:56:46 -477.816896 0.000007 BFGS: 159 15:56:47 -477.816896 0.000001 BFGS: 160 15:56:49 -477.816896 0.000000 BFGS: 161 15:56:50 -477.816896 0.000000 BFGS: 162 15:56:51 -477.816896 0.000000 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