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 12:34:21 -612.804231 15.425171 BFGS: 1 12:34:21 -615.305982 15.434349 BFGS: 2 12:34:22 -617.792823 15.441355 BFGS: 3 12:34:23 -620.270696 15.449390 BFGS: 4 12:34:23 -622.743025 15.456934 BFGS: 5 12:34:24 -625.209202 15.457454 BFGS: 6 12:34:25 -627.667525 15.457523 BFGS: 7 12:34:25 -630.117303 15.453972 BFGS: 8 12:34:26 -632.556664 15.451904 BFGS: 9 12:34:26 -634.983819 15.444814 BFGS: 10 12:34:27 -637.400195 15.446311 BFGS: 11 12:34:28 -639.805694 15.436792 BFGS: 12 12:34:28 -642.199573 15.426155 BFGS: 13 12:34:29 -644.582514 15.419393 BFGS: 14 12:34:30 -646.956127 15.406645 BFGS: 15 12:34:30 -649.320154 15.392830 BFGS: 16 12:34:31 -651.675294 15.377906 BFGS: 17 12:34:32 -654.022414 15.366180 BFGS: 18 12:34:32 -656.363128 15.353965 BFGS: 19 12:34:33 -658.696477 15.335464 BFGS: 20 12:34:34 -661.022812 15.315492 BFGS: 21 12:34:34 -663.342386 15.294003 BFGS: 22 12:34:35 -665.655352 15.270936 BFGS: 23 12:34:35 -667.961786 15.246231 BFGS: 24 12:34:36 -670.261738 15.223132 BFGS: 25 12:34:37 -672.556071 15.195152 BFGS: 26 12:34:37 -674.843638 15.165275 BFGS: 27 12:34:38 -677.124448 15.133514 BFGS: 28 12:34:38 -679.398586 15.103172 BFGS: 29 12:34:39 -681.665957 15.067569 BFGS: 30 12:34:40 -683.926399 15.033367 BFGS: 31 12:34:40 -686.180424 14.997180 BFGS: 32 12:34:41 -688.427316 14.955806 BFGS: 33 12:34:42 -690.666863 14.915663 BFGS: 34 12:34:43 -692.898559 14.870025 BFGS: 35 12:34:43 -695.122415 14.822328 BFGS: 36 12:34:44 -697.338654 14.779184 BFGS: 37 12:34:45 -699.547449 14.736886 BFGS: 38 12:34:45 -701.749177 14.685527 BFGS: 39 12:34:46 -703.941761 14.629266 BFGS: 40 12:34:46 -706.125185 14.570547 BFGS: 41 12:34:47 -708.299677 14.512743 BFGS: 42 12:34:48 -710.464462 14.448989 BFGS: 43 12:34:48 -712.619306 14.382709 BFGS: 44 12:34:49 -714.763964 14.315492 BFGS: 45 12:34:50 -716.897947 14.243864 BFGS: 46 12:34:50 -719.020869 14.169485 BFGS: 47 12:34:51 -721.132275 14.092239 BFGS: 48 12:34:52 -723.231739 14.012040 BFGS: 49 12:34:52 -725.318823 13.928802 BFGS: 50 12:34:53 -727.393074 13.842441 BFGS: 51 12:34:53 -729.454026 13.752868 BFGS: 52 12:34:54 -731.501379 13.661129 BFGS: 53 12:34:55 -733.534599 13.564968 BFGS: 54 12:34:55 -735.552921 13.465255 BFGS: 55 12:34:56 -737.555930 13.361972 BFGS: 56 12:34:56 -739.544340 13.268779 BFGS: 57 12:34:57 -741.517211 13.161626 BFGS: 58 12:34:57 -743.474032 13.052461 BFGS: 59 12:34:58 -745.413646 12.934156 BFGS: 60 12:34:59 -747.335335 12.811931 BFGS: 61 12:34:59 -749.238394 12.685611 BFGS: 62 12:35:00 -751.123594 12.565522 BFGS: 63 12:35:01 -752.989118 12.430830 BFGS: 64 12:35:01 -754.834433 12.295244 BFGS: 65 12:35:02 -756.659159 12.155211 BFGS: 66 12:35:02 -758.462504 12.007397 BFGS: 67 12:35:03 -760.243344 11.854852 BFGS: 68 12:35:03 -762.001458 11.700241 BFGS: 69 12:35:04 -763.735979 11.538182 BFGS: 70 12:35:05 -765.446098 11.371291 BFGS: 71 12:35:05 -767.131000 11.199390 BFGS: 72 12:35:06 -768.790440 11.027641 BFGS: 73 12:35:06 -770.423991 10.848999 BFGS: 74 12:35:07 -772.030365 10.661783 BFGS: 75 12:35:08 -773.608668 10.474374 BFGS: 76 12:35:08 -775.158420 10.276322 BFGS: 77 12:35:09 -776.678526 10.083159 BFGS: 78 12:35:10 -778.169507 9.877420 BFGS: 79 12:35:10 -779.629572 9.662505 BFGS: 80 12:35:11 -781.057345 9.444309 BFGS: 81 12:35:12 -782.452064 9.218674 BFGS: 82 12:35:13 -783.812806 8.985778 BFGS: 83 12:35:14 -785.138573 8.746707 BFGS: 84 12:35:15 -786.428715 8.504812 BFGS: 85 12:35:15 -787.682188 8.252985 BFGS: 86 12:35:16 -788.897967 7.996895 BFGS: 87 12:35:17 -790.074884 7.731770 BFGS: 88 12:35:18 -791.212393 7.463442 BFGS: 89 12:35:19 -792.308987 7.184647 BFGS: 90 12:35:19 -793.363562 6.900471 BFGS: 91 12:35:20 -794.375343 6.607482 BFGS: 92 12:35:21 -795.343462 6.312368 BFGS: 93 12:35:22 -796.267114 6.009200 BFGS: 94 12:35:23 -797.144223 5.693647 BFGS: 95 12:35:23 -797.973820 5.373999 BFGS: 96 12:35:24 -798.754884 5.042743 BFGS: 97 12:35:25 -799.485967 4.703669 BFGS: 98 12:35:26 -800.165549 4.356075 BFGS: 99 12:35:27 -800.792692 4.000506 BFGS: 100 12:35:27 -801.365850 3.639447 BFGS: 101 12:35:28 -801.884375 3.266791 BFGS: 102 12:35:29 -802.346380 2.889910 BFGS: 103 12:35:30 -802.751218 2.499792 BFGS: 104 12:35:31 -803.096329 2.098846 BFGS: 105 12:35:32 -803.381522 1.693800 BFGS: 106 12:35:32 -803.603730 1.272270 BFGS: 107 12:35:33 -803.762921 0.847123 BFGS: 108 12:35:34 -803.856858 0.404290 BFGS: 109 12:35:35 -803.883728 0.263501 BFGS: 110 12:35:36 -803.885964 0.050552 BFGS: 111 12:35:37 -803.886069 0.006584 BFGS: 112 12:35:37 -803.886072 0.005293 BFGS: 113 12:35:38 -803.886077 0.001041 BFGS: 114 12:35:39 -803.886077 0.000612 BFGS: 115 12:35:40 -803.886077 0.000363 BFGS: 116 12:35:41 -803.886077 0.000088 BFGS: 117 12:35:42 -803.886077 0.000062 BFGS: 118 12:35:42 -803.886077 0.000013 BFGS: 119 12:35:43 -803.886077 0.000003 BFGS: 120 12:35:44 -803.886077 0.000001 BFGS: 121 12:35:45 -803.886077 0.000000 BFGS: 122 12:35:46 -803.886077 0.000000 BFGS: 123 12:35:47 -803.886077 0.000000 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