element(s): ['Mg', 'Y'] AFLOW prototype label: A24B5_cI58_217_2g_ac Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2651', '0.31163023', '0.64373454', '0.03177236', '0.9102074', '0.28037204'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Y', 'Y'] representative atom coordinates = [[0.14373454 0.14373454 0.53177236] [0.4102074 0.4102074 0.78037204] [0. 0. 0. ] [0.31163023 0.31163023 0.31163023]] spacegroup = 217 cell = [[11.2651, 0, 0], [0, 11.2651, 0], [0, 0, 11.2651]] ========================================= Step Time Energy fmax BFGS: 0 15:24:40 -128.185730 2.3279 BFGS: 1 15:24:40 -128.996942 1.8562 BFGS: 2 15:24:40 -129.979020 1.9828 BFGS: 3 15:24:40 -130.685220 2.0562 BFGS: 4 15:24:40 -131.275786 2.1039 BFGS: 5 15:24:40 -131.804762 2.1361 BFGS: 6 15:24:40 -132.295018 2.1580 BFGS: 7 15:24:40 -132.757918 2.1729 BFGS: 8 15:24:40 -133.199745 2.1811 BFGS: 9 15:24:40 -133.624188 2.1844 BFGS: 10 15:24:40 -134.033679 2.1844 BFGS: 11 15:24:40 -134.430162 2.1855 BFGS: 12 15:24:41 -134.813952 2.1784 BFGS: 13 15:24:41 -135.186341 2.1693 BFGS: 14 15:24:41 -135.547804 2.1573 BFGS: 15 15:24:41 -135.898933 2.1433 BFGS: 16 15:24:41 -136.240156 2.1274 BFGS: 17 15:24:41 -136.571900 2.1097 BFGS: 18 15:24:41 -136.894565 2.0905 BFGS: 19 15:24:41 -137.208594 2.0700 BFGS: 20 15:24:41 -137.514467 2.0483 BFGS: 21 15:24:41 -137.812692 2.0256 BFGS: 22 15:24:41 -138.103792 2.0021 BFGS: 23 15:24:41 -138.388303 1.9779 BFGS: 24 15:24:41 -138.666754 1.9530 BFGS: 25 15:24:41 -138.939662 1.9277 BFGS: 26 15:24:41 -139.207533 1.9020 BFGS: 27 15:24:41 -139.470817 1.8760 BFGS: 28 15:24:41 -139.729949 1.8497 BFGS: 29 15:24:41 -139.985328 1.8277 BFGS: 30 15:24:41 -140.237361 1.8016 BFGS: 31 15:24:41 -140.486376 1.7748 BFGS: 32 15:24:41 -140.732944 1.7503 BFGS: 33 15:24:41 -140.977158 1.7234 BFGS: 34 15:24:41 -141.219080 1.6965 BFGS: 35 15:24:41 -141.458905 1.6697 BFGS: 36 15:24:41 -141.696776 1.6429 BFGS: 37 15:24:41 -141.932848 1.6160 BFGS: 38 15:24:41 -142.167251 1.5892 BFGS: 39 15:24:41 -142.400097 1.5624 BFGS: 40 15:24:41 -142.631486 1.5356 BFGS: 41 15:24:41 -142.861506 1.5089 BFGS: 42 15:24:42 -143.090235 1.4822 BFGS: 43 15:24:42 -143.317739 1.4555 BFGS: 44 15:24:42 -143.544076 1.4289 BFGS: 45 15:24:42 -143.769295 1.4022 BFGS: 46 15:24:42 -143.993504 1.3763 BFGS: 47 15:24:42 -144.216743 1.3497 BFGS: 48 15:24:42 -144.438941 1.3230 BFGS: 49 15:24:42 -144.660120 1.2962 BFGS: 50 15:24:42 -144.880293 1.2695 BFGS: 51 15:24:42 -145.099466 1.2427 BFGS: 52 15:24:42 -145.317639 1.2158 BFGS: 53 15:24:42 -145.534803 1.1888 BFGS: 54 15:24:42 -145.750942 1.1618 BFGS: 55 15:24:42 -145.966035 1.1347 BFGS: 56 15:24:42 -146.180053 1.1075 BFGS: 57 15:24:42 -146.392983 1.0809 BFGS: 58 15:24:42 -146.604762 1.0534 BFGS: 59 15:24:42 -146.815348 1.0258 BFGS: 60 15:24:42 -147.024684 0.9980 BFGS: 61 15:24:42 -147.232708 0.9701 BFGS: 62 15:24:42 -147.439351 0.9419 BFGS: 63 15:24:42 -147.644538 0.9136 BFGS: 64 15:24:42 -147.848187 0.8851 BFGS: 65 15:24:42 -148.050211 0.8563 BFGS: 66 15:24:42 -148.250511 0.8274 BFGS: 67 15:24:42 -148.448986 0.7982 BFGS: 68 15:24:42 -148.645528 0.7688 BFGS: 69 15:24:42 -148.840014 0.7390 BFGS: 70 15:24:42 -149.032451 0.7195 BFGS: 71 15:24:42 -149.222383 0.7140 BFGS: 72 15:24:42 -149.409827 0.7077 BFGS: 73 15:24:42 -149.594713 0.7004 BFGS: 74 15:24:43 -149.776877 0.6922 BFGS: 75 15:24:43 -149.956122 0.6830 BFGS: 76 15:24:43 -150.132265 0.6729 BFGS: 77 15:24:43 -150.305132 0.6618 BFGS: 78 15:24:43 -150.474463 0.6495 BFGS: 79 15:24:43 -150.640129 0.6362 BFGS: 80 15:24:43 -150.801698 0.6218 BFGS: 81 15:24:43 -150.959066 0.6061 BFGS: 82 15:24:43 -151.111969 0.5893 BFGS: 83 15:24:43 -151.260100 0.5712 BFGS: 84 15:24:43 -151.403176 0.5517 BFGS: 85 15:24:43 -151.540860 0.5306 BFGS: 86 15:24:43 -151.672707 0.5082 BFGS: 87 15:24:43 -151.798439 0.4842 BFGS: 88 15:24:43 -151.917632 0.4584 BFGS: 89 15:24:43 -152.029829 0.4308 BFGS: 90 15:24:43 -152.134580 0.4010 BFGS: 91 15:24:43 -152.231160 0.3941 BFGS: 92 15:24:43 -152.319203 0.3864 BFGS: 93 15:24:43 -152.397853 0.3772 BFGS: 94 15:24:43 -152.465941 0.3583 BFGS: 95 15:24:43 -152.522947 0.3348 BFGS: 96 15:24:43 -152.567478 0.3026 BFGS: 97 15:24:43 -152.596649 0.2532 BFGS: 98 15:24:43 -152.611019 0.2244 BFGS: 99 15:24:43 -152.648750 0.1346 BFGS: 100 15:24:43 -152.664869 0.0708 BFGS: 101 15:24:43 -152.672182 0.0338 BFGS: 102 15:24:44 -152.673368 0.0264 BFGS: 103 15:24:44 -152.674434 0.0196 BFGS: 104 15:24:44 -152.675129 0.0237 BFGS: 105 15:24:44 -152.675617 0.0243 BFGS: 106 15:24:44 -152.675805 0.0168 BFGS: 107 15:24:44 -152.675905 0.0079 BFGS: 108 15:24:44 -152.675959 0.0043 BFGS: 109 15:24:44 -152.675977 0.0033 BFGS: 110 15:24:44 -152.675981 0.0021 BFGS: 111 15:24:44 -152.675982 0.0008 BFGS: 112 15:24:44 -152.675982 0.0003 BFGS: 113 15:24:44 -152.675982 0.0003 BFGS: 114 15:24:44 -152.675982 0.0001 BFGS: 115 15:24:44 -152.675982 0.0000 BFGS: 116 15:24:44 -152.675982 0.0000 BFGS: 117 15:24:44 -152.675982 0.0000 BFGS: 118 15:24:44 -152.675982 0.0000 BFGS: 119 15:24:44 -152.675982 0.0000 BFGS: 120 15:24:44 -152.675982 0.0000 Minimization converged after 120 steps. Maximum force component: 7.974989486152103e-10 eV/Angstrom Maximum stress component: 1.8323261790863474e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y'] basis = [[1.30072878e-01 1.30072878e-01 5.11921405e-01] [8.69927122e-01 8.69927122e-01 5.11921405e-01] [8.69927122e-01 1.30072878e-01 4.88078595e-01] [1.30072878e-01 8.69927122e-01 4.88078595e-01] [5.11921405e-01 1.30072878e-01 1.30072878e-01] [5.11921405e-01 8.69927122e-01 8.69927122e-01] [4.88078595e-01 8.69927122e-01 1.30072878e-01] [4.88078595e-01 1.30072878e-01 8.69927122e-01] [1.30072878e-01 5.11921405e-01 1.30072878e-01] [8.69927122e-01 5.11921405e-01 8.69927122e-01] [1.30072878e-01 4.88078595e-01 8.69927122e-01] [8.69927122e-01 4.88078595e-01 1.30072878e-01] [6.30072878e-01 6.30072878e-01 1.19214051e-02] [3.69927122e-01 3.69927122e-01 1.19214051e-02] [3.69927122e-01 6.30072878e-01 9.88078595e-01] [6.30072878e-01 3.69927122e-01 9.88078595e-01] [1.19214051e-02 6.30072878e-01 6.30072878e-01] [1.19214051e-02 3.69927122e-01 3.69927122e-01] [9.88078595e-01 3.69927122e-01 6.30072878e-01] [9.88078595e-01 6.30072878e-01 3.69927122e-01] [6.30072878e-01 1.19214051e-02 6.30072878e-01] [3.69927122e-01 1.19214051e-02 3.69927122e-01] [6.30072878e-01 9.88078595e-01 3.69927122e-01] [3.69927122e-01 9.88078595e-01 6.30072878e-01] [4.15934145e-01 4.15934145e-01 7.79823999e-01] [5.84065855e-01 5.84065855e-01 7.79823999e-01] [5.84065855e-01 4.15934145e-01 2.20176001e-01] [4.15934145e-01 5.84065855e-01 2.20176001e-01] [7.79823999e-01 4.15934145e-01 4.15934145e-01] [7.79823999e-01 5.84065855e-01 5.84065855e-01] [2.20176001e-01 5.84065855e-01 4.15934145e-01] [2.20176001e-01 4.15934145e-01 5.84065855e-01] [4.15934145e-01 7.79823999e-01 4.15934145e-01] [5.84065855e-01 7.79823999e-01 5.84065855e-01] [4.15934145e-01 2.20176001e-01 5.84065855e-01] [5.84065855e-01 2.20176001e-01 4.15934145e-01] [9.15934145e-01 9.15934145e-01 2.79823999e-01] [8.40658554e-02 8.40658554e-02 2.79823999e-01] [8.40658554e-02 9.15934145e-01 7.20176001e-01] [9.15934145e-01 8.40658554e-02 7.20176001e-01] [2.79823999e-01 9.15934145e-01 9.15934145e-01] [2.79823999e-01 8.40658554e-02 8.40658554e-02] [7.20176001e-01 8.40658554e-02 9.15934145e-01] [7.20176001e-01 9.15934145e-01 8.40658554e-02] [9.15934145e-01 2.79823999e-01 9.15934145e-01] [8.40658554e-02 2.79823999e-01 8.40658554e-02] [9.15934145e-01 7.20176001e-01 8.40658554e-02] [8.40658554e-02 7.20176001e-01 9.15934145e-01] [1.57686735e-16 1.57686735e-16 2.36530103e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.96197105e-01 2.96197105e-01 2.96197105e-01] [7.03802895e-01 7.03802895e-01 2.96197105e-01] [7.03802895e-01 2.96197105e-01 7.03802895e-01] [2.96197105e-01 7.03802895e-01 7.03802895e-01] [7.96197105e-01 7.96197105e-01 7.96197105e-01] [2.03802895e-01 2.03802895e-01 7.96197105e-01] [2.03802895e-01 7.96197105e-01 2.03802895e-01] [7.96197105e-01 2.03802895e-01 2.03802895e-01]] cellpar = Cell([[10.358644978227671, 2.3045517957924005e-32, 2.930913687828872e-32], [-1.4707630495442866e-31, 10.358644978227671, 8.261200821402404e-18], [4.3254585153867645e-32, 8.261200821402812e-18, 10.358644978227671]]) forces = [[ 1.84135494e-11 1.84135494e-11 2.28190112e-10] [-1.84135494e-11 -1.84135494e-11 2.28190112e-10] [-1.84135494e-11 1.84135494e-11 -2.28190112e-10] [ 1.84135494e-11 -1.84135494e-11 -2.28190112e-10] [ 2.28190112e-10 1.84135494e-11 1.84135494e-11] [ 2.28190112e-10 -1.84135494e-11 -1.84135494e-11] [-2.28190112e-10 -1.84135494e-11 1.84135494e-11] [-2.28190112e-10 1.84135494e-11 -1.84135494e-11] [ 1.84135494e-11 2.28190112e-10 1.84135494e-11] [-1.84135494e-11 2.28190112e-10 -1.84135494e-11] [ 1.84135494e-11 -2.28190112e-10 -1.84135494e-11] [-1.84135494e-11 -2.28190112e-10 1.84135494e-11] [ 1.84135494e-11 1.84135494e-11 2.28190112e-10] [-1.84135494e-11 -1.84135494e-11 2.28190112e-10] [-1.84135494e-11 1.84135494e-11 -2.28190112e-10] [ 1.84135494e-11 -1.84135494e-11 -2.28190112e-10] [ 2.28190112e-10 1.84135494e-11 1.84135494e-11] [ 2.28190112e-10 -1.84135494e-11 -1.84135494e-11] [-2.28190112e-10 -1.84135494e-11 1.84135494e-11] [-2.28190112e-10 1.84135494e-11 -1.84135494e-11] [ 1.84135494e-11 2.28190112e-10 1.84135494e-11] [-1.84135494e-11 2.28190112e-10 -1.84135494e-11] [ 1.84135494e-11 -2.28190112e-10 -1.84135494e-11] [-1.84135494e-11 -2.28190112e-10 1.84135494e-11] [ 7.64071601e-11 7.64071601e-11 -3.18773337e-10] [-7.64071601e-11 -7.64071601e-11 -3.18773337e-10] [-7.64071601e-11 7.64071601e-11 3.18773337e-10] [ 7.64071601e-11 -7.64071601e-11 3.18773337e-10] [-3.18773337e-10 7.64071601e-11 7.64071601e-11] [-3.18773337e-10 -7.64071601e-11 -7.64071601e-11] [ 3.18773337e-10 -7.64071601e-11 7.64071601e-11] [ 3.18773337e-10 7.64071601e-11 -7.64071601e-11] [ 7.64071601e-11 -3.18773337e-10 7.64071601e-11] [-7.64071601e-11 -3.18773337e-10 -7.64071601e-11] [ 7.64071601e-11 3.18773337e-10 -7.64071601e-11] [-7.64071601e-11 3.18773337e-10 7.64071601e-11] [ 7.64071601e-11 7.64071601e-11 -3.18773337e-10] [-7.64071601e-11 -7.64071601e-11 -3.18773337e-10] [-7.64071601e-11 7.64071601e-11 3.18773337e-10] [ 7.64071601e-11 -7.64071601e-11 3.18773337e-10] [-3.18773337e-10 7.64071601e-11 7.64071601e-11] [-3.18773337e-10 -7.64071601e-11 -7.64071601e-11] [ 3.18773337e-10 -7.64071601e-11 7.64071601e-11] [ 3.18773337e-10 7.64071601e-11 -7.64071601e-11] [ 7.64071601e-11 -3.18773337e-10 7.64071601e-11] [-7.64071601e-11 -3.18773337e-10 -7.64071601e-11] [ 7.64071601e-11 3.18773337e-10 -7.64071601e-11] [-7.64071601e-11 3.18773337e-10 7.64071601e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.97498949e-10 -7.97498949e-10 -7.97498949e-10] [ 7.97498949e-10 7.97498949e-10 -7.97498949e-10] [ 7.97498949e-10 -7.97498949e-10 7.97498949e-10] [-7.97498949e-10 7.97498949e-10 7.97498949e-10] [-7.97498949e-10 -7.97498949e-10 -7.97498949e-10] [ 7.97498949e-10 7.97498949e-10 -7.97498949e-10] [ 7.97498949e-10 -7.97498949e-10 7.97498949e-10] [-7.97498949e-10 7.97498949e-10 7.97498949e-10]] stress = [1.83232618e-11 1.83232618e-11 1.83232618e-11 2.31838029e-27 2.45060481e-33 2.56720215e-49] energy per atom = -2.632344516828959 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0