element(s): ['Al', 'Fe'] AFLOW prototype label: A8B5_cI52_217_cg_ce Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1624', '0.39340784', '0.16697529', '0.64828855', '0.18690585', '0.46395219'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Fe'] representative atom coordinates = [[0.39340784 0.39340784 0.39340784] [0.18690585 0.18690585 0.46395219] [0.16697529 0.16697529 0.16697529] [0.64828855 0. 0. ]] spacegroup = 217 cell = [[9.1624, 0, 0], [0, 9.1624, 0], [0, 0, 9.1624]] ========================================= Step Time Energy fmax BFGS: 0 17:06:15 -612.804231 15.4252 BFGS: 1 17:06:15 -615.305982 15.4343 BFGS: 2 17:06:15 -617.792823 15.4414 BFGS: 3 17:06:15 -620.270696 15.4494 BFGS: 4 17:06:15 -622.743025 15.4569 BFGS: 5 17:06:15 -625.209202 15.4575 BFGS: 6 17:06:15 -627.667525 15.4575 BFGS: 7 17:06:15 -630.117303 15.4540 BFGS: 8 17:06:16 -632.556664 15.4519 BFGS: 9 17:06:16 -634.983819 15.4448 BFGS: 10 17:06:16 -637.400195 15.4463 BFGS: 11 17:06:17 -639.805694 15.4368 BFGS: 12 17:06:17 -642.199573 15.4262 BFGS: 13 17:06:18 -644.582514 15.4194 BFGS: 14 17:06:18 -646.956127 15.4066 BFGS: 15 17:06:18 -649.320154 15.3928 BFGS: 16 17:06:18 -651.675294 15.3779 BFGS: 17 17:06:18 -654.022414 15.3662 BFGS: 18 17:06:18 -656.363128 15.3540 BFGS: 19 17:06:18 -658.696477 15.3355 BFGS: 20 17:06:18 -661.022812 15.3155 BFGS: 21 17:06:18 -663.342386 15.2940 BFGS: 22 17:06:18 -665.655352 15.2709 BFGS: 23 17:06:18 -667.961786 15.2462 BFGS: 24 17:06:18 -670.261738 15.2231 BFGS: 25 17:06:19 -672.556071 15.1952 BFGS: 26 17:06:19 -674.843638 15.1653 BFGS: 27 17:06:19 -677.124448 15.1335 BFGS: 28 17:06:19 -679.398586 15.1032 BFGS: 29 17:06:19 -681.665957 15.0676 BFGS: 30 17:06:19 -683.926399 15.0334 BFGS: 31 17:06:19 -686.180424 14.9972 BFGS: 32 17:06:19 -688.427316 14.9558 BFGS: 33 17:06:19 -690.666863 14.9157 BFGS: 34 17:06:20 -692.898559 14.8700 BFGS: 35 17:06:20 -695.122415 14.8223 BFGS: 36 17:06:20 -697.338654 14.7792 BFGS: 37 17:06:20 -699.547449 14.7369 BFGS: 38 17:06:21 -701.749177 14.6855 BFGS: 39 17:06:21 -703.941761 14.6293 BFGS: 40 17:06:21 -706.125185 14.5705 BFGS: 41 17:06:21 -708.299677 14.5127 BFGS: 42 17:06:21 -710.464462 14.4490 BFGS: 43 17:06:22 -712.619306 14.3827 BFGS: 44 17:06:22 -714.763964 14.3155 BFGS: 45 17:06:22 -716.897947 14.2439 BFGS: 46 17:06:22 -719.020869 14.1695 BFGS: 47 17:06:22 -721.132275 14.0922 BFGS: 48 17:06:23 -723.231739 14.0120 BFGS: 49 17:06:23 -725.318823 13.9288 BFGS: 50 17:06:23 -727.393074 13.8424 BFGS: 51 17:06:23 -729.454026 13.7529 BFGS: 52 17:06:24 -731.501379 13.6611 BFGS: 53 17:06:24 -733.534599 13.5650 BFGS: 54 17:06:24 -735.552921 13.4653 BFGS: 55 17:06:24 -737.555930 13.3620 BFGS: 56 17:06:25 -739.544340 13.2688 BFGS: 57 17:06:25 -741.517211 13.1616 BFGS: 58 17:06:25 -743.474032 13.0525 BFGS: 59 17:06:25 -745.413646 12.9342 BFGS: 60 17:06:25 -747.335335 12.8119 BFGS: 61 17:06:26 -749.238394 12.6856 BFGS: 62 17:06:26 -751.123594 12.5655 BFGS: 63 17:06:26 -752.989118 12.4308 BFGS: 64 17:06:26 -754.834433 12.2952 BFGS: 65 17:06:27 -756.659159 12.1552 BFGS: 66 17:06:27 -758.462504 12.0074 BFGS: 67 17:06:27 -760.243344 11.8549 BFGS: 68 17:06:27 -762.001458 11.7002 BFGS: 69 17:06:27 -763.735979 11.5382 BFGS: 70 17:06:27 -765.446098 11.3713 BFGS: 71 17:06:27 -767.131000 11.1994 BFGS: 72 17:06:27 -768.790440 11.0276 BFGS: 73 17:06:27 -770.423991 10.8490 BFGS: 74 17:06:27 -772.030365 10.6618 BFGS: 75 17:06:27 -773.608668 10.4744 BFGS: 76 17:06:27 -775.158420 10.2763 BFGS: 77 17:06:27 -776.678526 10.0832 BFGS: 78 17:06:27 -778.169507 9.8774 BFGS: 79 17:06:27 -779.629572 9.6625 BFGS: 80 17:06:27 -781.057345 9.4443 BFGS: 81 17:06:27 -782.452064 9.2187 BFGS: 82 17:06:27 -783.812806 8.9858 BFGS: 83 17:06:28 -785.138573 8.7467 BFGS: 84 17:06:28 -786.428715 8.5048 BFGS: 85 17:06:28 -787.682188 8.2530 BFGS: 86 17:06:28 -788.897967 7.9969 BFGS: 87 17:06:28 -790.074884 7.7318 BFGS: 88 17:06:28 -791.212393 7.4634 BFGS: 89 17:06:29 -792.308987 7.1846 BFGS: 90 17:06:29 -793.363562 6.9005 BFGS: 91 17:06:29 -794.375343 6.6075 BFGS: 92 17:06:29 -795.343462 6.3124 BFGS: 93 17:06:29 -796.267114 6.0092 BFGS: 94 17:06:30 -797.144223 5.6936 BFGS: 95 17:06:30 -797.973820 5.3740 BFGS: 96 17:06:30 -798.754884 5.0427 BFGS: 97 17:06:30 -799.485967 4.7037 BFGS: 98 17:06:31 -800.165549 4.3561 BFGS: 99 17:06:31 -800.792692 4.0005 BFGS: 100 17:06:31 -801.365850 3.6394 BFGS: 101 17:06:31 -801.884375 3.2668 BFGS: 102 17:06:31 -802.346380 2.8899 BFGS: 103 17:06:32 -802.751218 2.4998 BFGS: 104 17:06:32 -803.096329 2.0988 BFGS: 105 17:06:32 -803.381522 1.6938 BFGS: 106 17:06:32 -803.603730 1.2723 BFGS: 107 17:06:32 -803.762921 0.8471 BFGS: 108 17:06:32 -803.856858 0.4043 BFGS: 109 17:06:32 -803.883728 0.2635 BFGS: 110 17:06:32 -803.885964 0.0506 BFGS: 111 17:06:32 -803.886069 0.0066 BFGS: 112 17:06:33 -803.886072 0.0053 BFGS: 113 17:06:33 -803.886077 0.0010 BFGS: 114 17:06:33 -803.886077 0.0006 BFGS: 115 17:06:33 -803.886077 0.0004 BFGS: 116 17:06:34 -803.886077 0.0001 BFGS: 117 17:06:34 -803.886077 0.0001 BFGS: 118 17:06:34 -803.886077 0.0000 BFGS: 119 17:06:34 -803.886077 0.0000 BFGS: 120 17:06:35 -803.886077 0.0000 BFGS: 121 17:06:35 -803.886077 0.0000 BFGS: 122 17:06:35 -803.886077 0.0000 BFGS: 123 17:06:35 -803.886077 0.0000 Minimization converged after 123 steps. Maximum force component: 2.2871335604713042e-09 eV/Angstrom Maximum stress component: 1.3292911016440642e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[3.91674031e-01 3.91674031e-01 3.91674031e-01] [6.08325969e-01 6.08325969e-01 3.91674031e-01] [6.08325969e-01 3.91674031e-01 6.08325969e-01] [3.91674031e-01 6.08325969e-01 6.08325969e-01] [8.91674031e-01 8.91674031e-01 8.91674031e-01] [1.08325969e-01 1.08325969e-01 8.91674031e-01] [1.08325969e-01 8.91674031e-01 1.08325969e-01] [8.91674031e-01 1.08325969e-01 1.08325969e-01] [1.87562627e-01 1.87562627e-01 4.67390257e-01] [8.12437373e-01 8.12437373e-01 4.67390257e-01] [8.12437373e-01 1.87562627e-01 5.32609743e-01] [1.87562627e-01 8.12437373e-01 5.32609743e-01] [4.67390257e-01 1.87562627e-01 1.87562627e-01] [4.67390257e-01 8.12437373e-01 8.12437373e-01] [5.32609743e-01 8.12437373e-01 1.87562627e-01] [5.32609743e-01 1.87562627e-01 8.12437373e-01] [1.87562627e-01 4.67390257e-01 1.87562627e-01] [8.12437373e-01 4.67390257e-01 8.12437373e-01] [1.87562627e-01 5.32609743e-01 8.12437373e-01] [8.12437373e-01 5.32609743e-01 1.87562627e-01] [6.87562627e-01 6.87562627e-01 9.67390257e-01] [3.12437373e-01 3.12437373e-01 9.67390257e-01] [3.12437373e-01 6.87562627e-01 3.26097427e-02] [6.87562627e-01 3.12437373e-01 3.26097427e-02] [9.67390257e-01 6.87562627e-01 6.87562627e-01] [9.67390257e-01 3.12437373e-01 3.12437373e-01] [3.26097427e-02 3.12437373e-01 6.87562627e-01] [3.26097427e-02 6.87562627e-01 3.12437373e-01] [6.87562627e-01 9.67390257e-01 6.87562627e-01] [3.12437373e-01 9.67390257e-01 3.12437373e-01] [6.87562627e-01 3.26097427e-02 3.12437373e-01] [3.12437373e-01 3.26097427e-02 6.87562627e-01] [1.73691796e-01 1.73691796e-01 1.73691796e-01] [8.26308204e-01 8.26308204e-01 1.73691796e-01] [8.26308204e-01 1.73691796e-01 8.26308204e-01] [1.73691796e-01 8.26308204e-01 8.26308204e-01] [6.73691796e-01 6.73691796e-01 6.73691796e-01] [3.26308204e-01 3.26308204e-01 6.73691796e-01] [3.26308204e-01 6.73691796e-01 3.26308204e-01] [6.73691796e-01 3.26308204e-01 3.26308204e-01] [6.45342043e-01 4.84686556e-17 4.84686556e-17] [3.54657957e-01 4.84686556e-17 4.84686556e-17] [4.84686556e-17 6.45342043e-01 4.84686556e-17] [4.84686556e-17 3.54657957e-01 4.84686556e-17] [4.84686556e-17 4.84686556e-17 6.45342043e-01] [4.84686556e-17 4.84686556e-17 3.54657957e-01] [1.45342043e-01 5.00000000e-01 5.00000000e-01] [8.54657957e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.45342043e-01 5.00000000e-01] [5.00000000e-01 8.54657957e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.45342043e-01] [5.00000000e-01 5.00000000e-01 8.54657957e-01]] cellpar = Cell([[8.202949341453422, -1.0060240716374745e-32, -1.6436861725504133e-32], [-1.427658359530244e-32, 8.202949341453422, 1.952032497229945e-18], [1.6910675203786843e-32, 1.952032497229926e-18, 8.202949341453422]]) forces = [[ 1.51442360e-09 1.51442360e-09 1.51442360e-09] [-1.51442360e-09 -1.51442360e-09 1.51442360e-09] [-1.51442360e-09 1.51442360e-09 -1.51442360e-09] [ 1.51442360e-09 -1.51442360e-09 -1.51442360e-09] [ 1.51442360e-09 1.51442360e-09 1.51442360e-09] [-1.51442360e-09 -1.51442360e-09 1.51442360e-09] [-1.51442360e-09 1.51442360e-09 -1.51442360e-09] [ 1.51442360e-09 -1.51442360e-09 -1.51442360e-09] [ 7.12287118e-10 7.12287118e-10 1.21519623e-09] [-7.12287118e-10 -7.12287118e-10 1.21519623e-09] [-7.12287118e-10 7.12287118e-10 -1.21519623e-09] [ 7.12287118e-10 -7.12287118e-10 -1.21519623e-09] [ 1.21519623e-09 7.12287118e-10 7.12287118e-10] [ 1.21519623e-09 -7.12287118e-10 -7.12287118e-10] [-1.21519623e-09 -7.12287118e-10 7.12287118e-10] [-1.21519623e-09 7.12287118e-10 -7.12287118e-10] [ 7.12287118e-10 1.21519623e-09 7.12287118e-10] [-7.12287118e-10 1.21519623e-09 -7.12287118e-10] [ 7.12287118e-10 -1.21519623e-09 -7.12287118e-10] [-7.12287118e-10 -1.21519623e-09 7.12287118e-10] [ 7.12287118e-10 7.12287118e-10 1.21519623e-09] [-7.12287118e-10 -7.12287118e-10 1.21519623e-09] [-7.12287118e-10 7.12287118e-10 -1.21519623e-09] [ 7.12287118e-10 -7.12287118e-10 -1.21519623e-09] [ 1.21519623e-09 7.12287118e-10 7.12287118e-10] [ 1.21519623e-09 -7.12287118e-10 -7.12287118e-10] [-1.21519623e-09 -7.12287118e-10 7.12287118e-10] [-1.21519623e-09 7.12287118e-10 -7.12287118e-10] [ 7.12287118e-10 1.21519623e-09 7.12287118e-10] [-7.12287118e-10 1.21519623e-09 -7.12287118e-10] [ 7.12287118e-10 -1.21519623e-09 -7.12287118e-10] [-7.12287118e-10 -1.21519623e-09 7.12287118e-10] [-2.28713356e-09 -2.28713356e-09 -2.28713356e-09] [ 2.28713356e-09 2.28713356e-09 -2.28713356e-09] [ 2.28713356e-09 -2.28713356e-09 2.28713356e-09] [-2.28713356e-09 2.28713356e-09 2.28713356e-09] [-2.28713356e-09 -2.28713356e-09 -2.28713356e-09] [ 2.28713356e-09 2.28713356e-09 -2.28713356e-09] [ 2.28713356e-09 -2.28713356e-09 2.28713356e-09] [-2.28713356e-09 2.28713356e-09 2.28713356e-09] [ 8.02014406e-10 -3.23549302e-30 3.23549302e-30] [-8.02014406e-10 -2.15699535e-30 -2.69624418e-30] [ 5.39248837e-31 8.02014406e-10 1.87617592e-28] [-3.23549302e-30 -8.02014406e-10 -1.91931582e-28] [-1.07849767e-30 1.94088578e-28 8.02014406e-10] [-3.77474186e-30 -1.93010080e-28 -8.02014406e-10] [ 8.02014406e-10 -2.15699535e-30 4.31399070e-30] [-8.02014406e-10 1.07849767e-30 -2.69624418e-30] [ 2.69624418e-30 8.02014406e-10 1.87887216e-28] [-4.31399070e-30 -8.02014406e-10 -1.93010080e-28] [-2.15699535e-30 1.95167075e-28 8.02014406e-10] [-4.58361511e-30 -1.93818953e-28 -8.02014406e-10]] stress = [1.32929110e-11 1.32929110e-11 1.32929110e-11 1.14948232e-28 7.81572222e-33 2.78027215e-50] energy per atom = -15.459347639586854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0