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 12:55:32 -128.185730 2.327912 BFGS: 1 12:55:32 -128.996942 1.856174 BFGS: 2 12:55:33 -129.979020 1.982830 BFGS: 3 12:55:33 -130.685220 2.056216 BFGS: 4 12:55:33 -131.275786 2.103880 BFGS: 5 12:55:33 -131.804762 2.136101 BFGS: 6 12:55:33 -132.295018 2.157960 BFGS: 7 12:55:33 -132.757918 2.172896 BFGS: 8 12:55:33 -133.199745 2.181090 BFGS: 9 12:55:33 -133.624188 2.184421 BFGS: 10 12:55:33 -134.033679 2.184447 BFGS: 11 12:55:33 -134.430162 2.185510 BFGS: 12 12:55:33 -134.813952 2.178372 BFGS: 13 12:55:33 -135.186341 2.169338 BFGS: 14 12:55:33 -135.547804 2.157317 BFGS: 15 12:55:34 -135.898933 2.143335 BFGS: 16 12:55:34 -136.240156 2.127362 BFGS: 17 12:55:34 -136.571900 2.109733 BFGS: 18 12:55:34 -136.894565 2.090502 BFGS: 19 12:55:34 -137.208594 2.069971 BFGS: 20 12:55:34 -137.514467 2.048300 BFGS: 21 12:55:34 -137.812692 2.025638 BFGS: 22 12:55:34 -138.103792 2.002123 BFGS: 23 12:55:34 -138.388303 1.977883 BFGS: 24 12:55:34 -138.666754 1.953034 BFGS: 25 12:55:34 -138.939662 1.927681 BFGS: 26 12:55:34 -139.207533 1.902048 BFGS: 27 12:55:34 -139.470817 1.876023 BFGS: 28 12:55:34 -139.729949 1.849679 BFGS: 29 12:55:34 -139.985328 1.827712 BFGS: 30 12:55:34 -140.237361 1.801567 BFGS: 31 12:55:34 -140.486376 1.774809 BFGS: 32 12:55:34 -140.732944 1.750286 BFGS: 33 12:55:35 -140.977158 1.723419 BFGS: 34 12:55:35 -141.219080 1.696536 BFGS: 35 12:55:35 -141.458905 1.669719 BFGS: 36 12:55:35 -141.696776 1.642851 BFGS: 37 12:55:35 -141.932848 1.616006 BFGS: 38 12:55:35 -142.167251 1.589189 BFGS: 39 12:55:35 -142.400097 1.562403 BFGS: 40 12:55:35 -142.631486 1.535648 BFGS: 41 12:55:35 -142.861506 1.508921 BFGS: 42 12:55:35 -143.090235 1.482221 BFGS: 43 12:55:36 -143.317739 1.455540 BFGS: 44 12:55:36 -143.544076 1.428874 BFGS: 45 12:55:36 -143.769295 1.402214 BFGS: 46 12:55:36 -143.993504 1.376339 BFGS: 47 12:55:36 -144.216743 1.349665 BFGS: 48 12:55:36 -144.438941 1.322971 BFGS: 49 12:55:36 -144.660120 1.296247 BFGS: 50 12:55:36 -144.880293 1.269484 BFGS: 51 12:55:36 -145.099466 1.242670 BFGS: 52 12:55:37 -145.317639 1.215795 BFGS: 53 12:55:37 -145.534803 1.188848 BFGS: 54 12:55:37 -145.750942 1.161819 BFGS: 55 12:55:37 -145.966035 1.134694 BFGS: 56 12:55:37 -146.180053 1.107464 BFGS: 57 12:55:37 -146.392983 1.080908 BFGS: 58 12:55:37 -146.604762 1.053418 BFGS: 59 12:55:37 -146.815348 1.025787 BFGS: 60 12:55:37 -147.024684 0.998002 BFGS: 61 12:55:37 -147.232708 0.970053 BFGS: 62 12:55:38 -147.439351 0.941925 BFGS: 63 12:55:38 -147.644538 0.913606 BFGS: 64 12:55:38 -147.848187 0.885084 BFGS: 65 12:55:38 -148.050211 0.856345 BFGS: 66 12:55:39 -148.250511 0.827376 BFGS: 67 12:55:39 -148.448986 0.798164 BFGS: 68 12:55:39 -148.645528 0.768762 BFGS: 69 12:55:39 -148.840014 0.739021 BFGS: 70 12:55:39 -149.032451 0.719475 BFGS: 71 12:55:39 -149.222383 0.714017 BFGS: 72 12:55:39 -149.409827 0.707656 BFGS: 73 12:55:39 -149.594713 0.700367 BFGS: 74 12:55:40 -149.776877 0.692163 BFGS: 75 12:55:40 -149.956122 0.682982 BFGS: 76 12:55:40 -150.132265 0.672864 BFGS: 77 12:55:40 -150.305132 0.661783 BFGS: 78 12:55:41 -150.474463 0.649550 BFGS: 79 12:55:41 -150.640129 0.636199 BFGS: 80 12:55:41 -150.801698 0.621761 BFGS: 81 12:55:41 -150.959066 0.606136 BFGS: 82 12:55:42 -151.111969 0.589337 BFGS: 83 12:55:42 -151.260100 0.571194 BFGS: 84 12:55:42 -151.403176 0.551691 BFGS: 85 12:55:42 -151.540860 0.530571 BFGS: 86 12:55:43 -151.672707 0.508204 BFGS: 87 12:55:43 -151.798439 0.484202 BFGS: 88 12:55:43 -151.917632 0.458444 BFGS: 89 12:55:43 -152.029829 0.430782 BFGS: 90 12:55:43 -152.134580 0.401022 BFGS: 91 12:55:44 -152.231160 0.394142 BFGS: 92 12:55:44 -152.319203 0.386403 BFGS: 93 12:55:44 -152.397853 0.377215 BFGS: 94 12:55:45 -152.465941 0.358280 BFGS: 95 12:55:45 -152.522947 0.334767 BFGS: 96 12:55:45 -152.567478 0.302605 BFGS: 97 12:55:45 -152.596649 0.253211 BFGS: 98 12:55:46 -152.611019 0.224421 BFGS: 99 12:55:46 -152.648750 0.134564 BFGS: 100 12:55:46 -152.664869 0.070787 BFGS: 101 12:55:47 -152.672182 0.033794 BFGS: 102 12:55:47 -152.673368 0.026391 BFGS: 103 12:55:47 -152.674434 0.019599 BFGS: 104 12:55:48 -152.675129 0.023695 BFGS: 105 12:55:48 -152.675617 0.024297 BFGS: 106 12:55:48 -152.675805 0.016842 BFGS: 107 12:55:49 -152.675905 0.007876 BFGS: 108 12:55:49 -152.675959 0.004342 BFGS: 109 12:55:49 -152.675977 0.003335 BFGS: 110 12:55:49 -152.675981 0.002065 BFGS: 111 12:55:49 -152.675982 0.000770 BFGS: 112 12:55:50 -152.675982 0.000310 BFGS: 113 12:55:50 -152.675982 0.000262 BFGS: 114 12:55:50 -152.675982 0.000124 BFGS: 115 12:55:50 -152.675982 0.000028 BFGS: 116 12:55:50 -152.675982 0.000003 BFGS: 117 12:55:51 -152.675982 0.000001 BFGS: 118 12:55:51 -152.675982 0.000000 BFGS: 119 12:55:51 -152.675982 0.000000 BFGS: 120 12:55:52 -152.675982 0.000000 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