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 15:59:05 -612.804231 15.425171 BFGS: 1 15:59:06 -615.305982 15.434349 BFGS: 2 15:59:06 -617.792823 15.441355 BFGS: 3 15:59:06 -620.270696 15.449390 BFGS: 4 15:59:06 -622.743025 15.456934 BFGS: 5 15:59:07 -625.209202 15.457454 BFGS: 6 15:59:07 -627.667525 15.457523 BFGS: 7 15:59:07 -630.117303 15.453972 BFGS: 8 15:59:07 -632.556664 15.451904 BFGS: 9 15:59:07 -634.983819 15.444814 BFGS: 10 15:59:08 -637.400195 15.446311 BFGS: 11 15:59:08 -639.805694 15.436792 BFGS: 12 15:59:08 -642.199573 15.426155 BFGS: 13 15:59:08 -644.582514 15.419393 BFGS: 14 15:59:08 -646.956127 15.406645 BFGS: 15 15:59:09 -649.320154 15.392830 BFGS: 16 15:59:09 -651.675294 15.377906 BFGS: 17 15:59:09 -654.022414 15.366180 BFGS: 18 15:59:09 -656.363128 15.353965 BFGS: 19 15:59:09 -658.696477 15.335464 BFGS: 20 15:59:09 -661.022812 15.315492 BFGS: 21 15:59:09 -663.342386 15.294003 BFGS: 22 15:59:10 -665.655352 15.270936 BFGS: 23 15:59:10 -667.961786 15.246231 BFGS: 24 15:59:10 -670.261738 15.223132 BFGS: 25 15:59:10 -672.556071 15.195152 BFGS: 26 15:59:10 -674.843638 15.165275 BFGS: 27 15:59:10 -677.124448 15.133514 BFGS: 28 15:59:10 -679.398586 15.103172 BFGS: 29 15:59:10 -681.665957 15.067569 BFGS: 30 15:59:11 -683.926399 15.033367 BFGS: 31 15:59:11 -686.180424 14.997180 BFGS: 32 15:59:11 -688.427316 14.955806 BFGS: 33 15:59:11 -690.666863 14.915663 BFGS: 34 15:59:11 -692.898559 14.870025 BFGS: 35 15:59:11 -695.122415 14.822328 BFGS: 36 15:59:11 -697.338654 14.779184 BFGS: 37 15:59:11 -699.547449 14.736886 BFGS: 38 15:59:12 -701.749177 14.685527 BFGS: 39 15:59:12 -703.941761 14.629266 BFGS: 40 15:59:12 -706.125185 14.570547 BFGS: 41 15:59:12 -708.299677 14.512743 BFGS: 42 15:59:12 -710.464462 14.448989 BFGS: 43 15:59:12 -712.619306 14.382709 BFGS: 44 15:59:13 -714.763964 14.315492 BFGS: 45 15:59:13 -716.897947 14.243864 BFGS: 46 15:59:13 -719.020869 14.169485 BFGS: 47 15:59:13 -721.132275 14.092239 BFGS: 48 15:59:13 -723.231739 14.012040 BFGS: 49 15:59:13 -725.318823 13.928802 BFGS: 50 15:59:14 -727.393074 13.842441 BFGS: 51 15:59:14 -729.454026 13.752868 BFGS: 52 15:59:14 -731.501379 13.661129 BFGS: 53 15:59:14 -733.534599 13.564968 BFGS: 54 15:59:14 -735.552921 13.465255 BFGS: 55 15:59:14 -737.555930 13.361972 BFGS: 56 15:59:15 -739.544340 13.268779 BFGS: 57 15:59:15 -741.517211 13.161626 BFGS: 58 15:59:15 -743.474032 13.052461 BFGS: 59 15:59:15 -745.413646 12.934156 BFGS: 60 15:59:15 -747.335335 12.811931 BFGS: 61 15:59:16 -749.238394 12.685611 BFGS: 62 15:59:16 -751.123594 12.565522 BFGS: 63 15:59:16 -752.989118 12.430830 BFGS: 64 15:59:16 -754.834433 12.295244 BFGS: 65 15:59:16 -756.659159 12.155211 BFGS: 66 15:59:16 -758.462504 12.007397 BFGS: 67 15:59:17 -760.243344 11.854852 BFGS: 68 15:59:17 -762.001458 11.700241 BFGS: 69 15:59:17 -763.735979 11.538182 BFGS: 70 15:59:17 -765.446098 11.371291 BFGS: 71 15:59:17 -767.131000 11.199390 BFGS: 72 15:59:17 -768.790440 11.027641 BFGS: 73 15:59:18 -770.423991 10.848999 BFGS: 74 15:59:18 -772.030365 10.661783 BFGS: 75 15:59:18 -773.608668 10.474374 BFGS: 76 15:59:18 -775.158420 10.276322 BFGS: 77 15:59:18 -776.678526 10.083159 BFGS: 78 15:59:19 -778.169507 9.877420 BFGS: 79 15:59:19 -779.629572 9.662505 BFGS: 80 15:59:19 -781.057345 9.444309 BFGS: 81 15:59:19 -782.452064 9.218674 BFGS: 82 15:59:20 -783.812806 8.985778 BFGS: 83 15:59:20 -785.138573 8.746707 BFGS: 84 15:59:20 -786.428715 8.504812 BFGS: 85 15:59:20 -787.682188 8.252985 BFGS: 86 15:59:20 -788.897967 7.996895 BFGS: 87 15:59:21 -790.074884 7.731770 BFGS: 88 15:59:21 -791.212393 7.463442 BFGS: 89 15:59:21 -792.308987 7.184647 BFGS: 90 15:59:21 -793.363562 6.900471 BFGS: 91 15:59:21 -794.375343 6.607482 BFGS: 92 15:59:22 -795.343462 6.312368 BFGS: 93 15:59:22 -796.267114 6.009200 BFGS: 94 15:59:22 -797.144223 5.693647 BFGS: 95 15:59:22 -797.973820 5.373999 BFGS: 96 15:59:23 -798.754884 5.042743 BFGS: 97 15:59:23 -799.485967 4.703669 BFGS: 98 15:59:23 -800.165549 4.356075 BFGS: 99 15:59:23 -800.792692 4.000506 BFGS: 100 15:59:24 -801.365850 3.639447 BFGS: 101 15:59:24 -801.884375 3.266791 BFGS: 102 15:59:24 -802.346380 2.889910 BFGS: 103 15:59:24 -802.751218 2.499792 BFGS: 104 15:59:25 -803.096329 2.098846 BFGS: 105 15:59:25 -803.381522 1.693800 BFGS: 106 15:59:25 -803.603730 1.272270 BFGS: 107 15:59:25 -803.762921 0.847123 BFGS: 108 15:59:25 -803.856858 0.404290 BFGS: 109 15:59:26 -803.883728 0.263501 BFGS: 110 15:59:26 -803.885964 0.050552 BFGS: 111 15:59:26 -803.886069 0.006584 BFGS: 112 15:59:27 -803.886072 0.005293 BFGS: 113 15:59:27 -803.886077 0.001041 BFGS: 114 15:59:27 -803.886077 0.000612 BFGS: 115 15:59:28 -803.886077 0.000363 BFGS: 116 15:59:28 -803.886077 0.000088 BFGS: 117 15:59:28 -803.886077 0.000062 BFGS: 118 15:59:28 -803.886077 0.000013 BFGS: 119 15:59:28 -803.886077 0.000003 BFGS: 120 15:59:28 -803.886077 0.000001 BFGS: 121 15:59:29 -803.886077 0.000000 BFGS: 122 15:59:29 -803.886077 0.000000 BFGS: 123 15:59:29 -803.886077 0.000000 Minimization converged after 123 steps. Maximum force component: 2.2871209307611344e-09 eV/Angstrom Maximum stress component: 1.3292502375724327e-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 = [[0.39167403 0.39167403 0.39167403] [0.60832597 0.60832597 0.39167403] [0.60832597 0.39167403 0.60832597] [0.39167403 0.60832597 0.60832597] [0.89167403 0.89167403 0.89167403] [0.10832597 0.10832597 0.89167403] [0.10832597 0.89167403 0.10832597] [0.89167403 0.10832597 0.10832597] [0.18756263 0.18756263 0.46739026] [0.81243737 0.81243737 0.46739026] [0.81243737 0.18756263 0.53260974] [0.18756263 0.81243737 0.53260974] [0.46739026 0.18756263 0.18756263] [0.46739026 0.81243737 0.81243737] [0.53260974 0.81243737 0.18756263] [0.53260974 0.18756263 0.81243737] [0.18756263 0.46739026 0.18756263] [0.81243737 0.46739026 0.81243737] [0.18756263 0.53260974 0.81243737] [0.81243737 0.53260974 0.18756263] [0.68756263 0.68756263 0.96739026] [0.31243737 0.31243737 0.96739026] [0.31243737 0.68756263 0.03260974] [0.68756263 0.31243737 0.03260974] [0.96739026 0.68756263 0.68756263] [0.96739026 0.31243737 0.31243737] [0.03260974 0.31243737 0.68756263] [0.03260974 0.68756263 0.31243737] [0.68756263 0.96739026 0.68756263] [0.31243737 0.96739026 0.31243737] [0.68756263 0.03260974 0.31243737] [0.31243737 0.03260974 0.68756263] [0.1736918 0.1736918 0.1736918 ] [0.8263082 0.8263082 0.1736918 ] [0.8263082 0.1736918 0.8263082 ] [0.1736918 0.8263082 0.8263082 ] [0.6736918 0.6736918 0.6736918 ] [0.3263082 0.3263082 0.6736918 ] [0.3263082 0.6736918 0.3263082 ] [0.6736918 0.3263082 0.3263082 ] [0.64534204 1. 1. ] [0.35465796 1. 1. ] [1. 0.64534204 1. ] [1. 0.35465796 1. ] [1. 1. 0.64534204] [1. 1. 0.35465796] [0.14534204 0.5 0.5 ] [0.85465796 0.5 0.5 ] [0.5 0.14534204 0.5 ] [0.5 0.85465796 0.5 ] [0.5 0.5 0.14534204] [0.5 0.5 0.85465796]] cellpar = Cell([[8.202949341453422, -1.1424806966610761e-32, -1.0867950227165981e-33], [-3.7219093625803624e-32, 8.202949341453422, 9.247054431495592e-19], [5.3693564646327885e-34, 9.247054431495558e-19, 8.202949341453422]]) forces = [[ 1.51438260e-09 1.51438260e-09 1.51438260e-09] [-1.51438260e-09 -1.51438260e-09 1.51438260e-09] [-1.51438260e-09 1.51438260e-09 -1.51438260e-09] [ 1.51438260e-09 -1.51438260e-09 -1.51438260e-09] [ 1.51438260e-09 1.51438260e-09 1.51438260e-09] [-1.51438260e-09 -1.51438260e-09 1.51438260e-09] [-1.51438260e-09 1.51438260e-09 -1.51438260e-09] [ 1.51438260e-09 -1.51438260e-09 -1.51438260e-09] [ 7.12340645e-10 7.12340645e-10 1.21525413e-09] [-7.12340645e-10 -7.12340645e-10 1.21525413e-09] [-7.12340645e-10 7.12340645e-10 -1.21525413e-09] [ 7.12340645e-10 -7.12340645e-10 -1.21525413e-09] [ 1.21525413e-09 7.12340645e-10 7.12340645e-10] [ 1.21525413e-09 -7.12340645e-10 -7.12340645e-10] [-1.21525413e-09 -7.12340645e-10 7.12340645e-10] [-1.21525413e-09 7.12340645e-10 -7.12340645e-10] [ 7.12340645e-10 1.21525413e-09 7.12340645e-10] [-7.12340645e-10 1.21525413e-09 -7.12340645e-10] [ 7.12340645e-10 -1.21525413e-09 -7.12340645e-10] [-7.12340645e-10 -1.21525413e-09 7.12340645e-10] [ 7.12340645e-10 7.12340645e-10 1.21525413e-09] [-7.12340645e-10 -7.12340645e-10 1.21525413e-09] [-7.12340645e-10 7.12340645e-10 -1.21525413e-09] [ 7.12340645e-10 -7.12340645e-10 -1.21525413e-09] [ 1.21525413e-09 7.12340645e-10 7.12340645e-10] [ 1.21525413e-09 -7.12340645e-10 -7.12340645e-10] [-1.21525413e-09 -7.12340645e-10 7.12340645e-10] [-1.21525413e-09 7.12340645e-10 -7.12340645e-10] [ 7.12340645e-10 1.21525413e-09 7.12340645e-10] [-7.12340645e-10 1.21525413e-09 -7.12340645e-10] [ 7.12340645e-10 -1.21525413e-09 -7.12340645e-10] [-7.12340645e-10 -1.21525413e-09 7.12340645e-10] [-2.28712093e-09 -2.28712093e-09 -2.28712093e-09] [ 2.28712093e-09 2.28712093e-09 -2.28712093e-09] [ 2.28712093e-09 -2.28712093e-09 2.28712093e-09] [-2.28712093e-09 2.28712093e-09 2.28712093e-09] [-2.28712093e-09 -2.28712093e-09 -2.28712093e-09] [ 2.28712093e-09 2.28712093e-09 -2.28712093e-09] [ 2.28712093e-09 -2.28712093e-09 2.28712093e-09] [-2.28712093e-09 2.28712093e-09 2.28712093e-09] [ 8.01894681e-10 -5.39248837e-31 -5.39248837e-31] [-8.01894681e-10 1.11685341e-42 1.06241684e-43] [-5.39248837e-31 8.01894681e-10 8.98570642e-29] [ 3.63842223e-42 -8.01894681e-10 -9.03963130e-29] [-5.39248837e-31 8.98570642e-29 8.01894681e-10] [-5.24891500e-44 -9.03963130e-29 -8.01894681e-10] [ 8.01894681e-10 -1.11685353e-42 -1.07849767e-30] [-8.01894681e-10 1.11685341e-42 1.06241684e-43] [-1.07849767e-30 8.01894681e-10 9.03963130e-29] [ 3.63842223e-42 -8.01894681e-10 -9.03963130e-29] [ 5.24891500e-44 8.93178153e-29 8.01894681e-10] [-5.24891500e-44 -9.03963130e-29 -8.01894681e-10]] stress = [1.32925024e-11 1.32925024e-11 1.32925024e-11 4.77107586e-29 3.32345252e-61 2.59745554e-60] energy per atom = -15.459347639586847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0