element(s): ['Al', 'Au'] AFLOW prototype label: AB_mP8_11_2e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4739', '0.51401783', '0.99687978', '92.9612', '0.81795767', '0.42036014', '0.31911071', '0.042039596', '0.97253683', '0.80659101', '0.50507911', '0.68852277'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Au', 'Au'] representative atom coordinates = [[0.18204233 0.25 0.57963986] [0.68088929 0.25 0.9579604 ] [0.02746317 0.25 0.19340899] [0.49492089 0.25 0.31147723]] spacegroup = 11 cell = [[6.4739, 0, 0], [0, 3.3277, 0], [-0.33339610654779, 0, 6.4450826779909]] ========================================= Step Time Energy fmax BFGS: 0 16:12:28 -105.130296 16.2816 BFGS: 1 16:12:28 -107.465144 16.4054 BFGS: 2 16:12:28 -109.704411 16.4836 BFGS: 3 16:12:28 -111.858462 16.5180 BFGS: 4 16:12:28 -113.930321 16.5244 BFGS: 5 16:12:28 -115.919680 16.5238 BFGS: 6 16:12:28 -117.824502 16.4719 BFGS: 7 16:12:28 -119.648906 16.4062 BFGS: 8 16:12:28 -121.395150 16.3131 BFGS: 9 16:12:28 -123.060141 16.2207 BFGS: 10 16:12:28 -124.641859 16.0980 BFGS: 11 16:12:28 -126.143908 15.9741 BFGS: 12 16:12:28 -127.568047 15.8437 BFGS: 13 16:12:28 -128.915621 15.7034 BFGS: 14 16:12:28 -130.190037 15.5583 BFGS: 15 16:12:28 -131.394938 15.4129 BFGS: 16 16:12:28 -132.530481 15.2663 BFGS: 17 16:12:28 -133.602098 15.1072 BFGS: 18 16:12:28 -134.616649 14.9520 BFGS: 19 16:12:28 -135.579701 14.8158 BFGS: 20 16:12:28 -136.498839 14.6510 BFGS: 21 16:12:28 -137.379514 14.4663 BFGS: 22 16:12:28 -138.231005 14.2718 BFGS: 23 16:12:28 -139.053516 14.0447 BFGS: 24 16:12:28 -139.850915 13.7922 BFGS: 25 16:12:28 -140.625667 13.5077 BFGS: 26 16:12:28 -141.379423 13.1737 BFGS: 27 16:12:28 -142.114819 12.7973 BFGS: 28 16:12:28 -142.829844 12.3515 BFGS: 29 16:12:28 -143.527262 11.8362 BFGS: 30 16:12:28 -144.200061 11.2074 BFGS: 31 16:12:28 -144.849765 10.4820 BFGS: 32 16:12:28 -145.466356 9.5875 BFGS: 33 16:12:28 -146.051505 8.5696 BFGS: 34 16:12:28 -146.583283 7.3048 BFGS: 35 16:12:28 -147.069936 5.8740 BFGS: 36 16:12:28 -147.485428 4.8679 BFGS: 37 16:12:28 -147.824050 4.8259 BFGS: 38 16:12:28 -148.070072 4.8486 BFGS: 39 16:12:28 -148.208738 5.1045 BFGS: 40 16:12:28 -148.266541 4.8893 BFGS: 41 16:12:28 -148.408204 4.1668 BFGS: 42 16:12:29 -148.568322 3.0370 BFGS: 43 16:12:29 -148.665373 1.5668 BFGS: 44 16:12:29 -148.704410 0.6375 BFGS: 45 16:12:29 -148.714494 0.6893 BFGS: 46 16:12:29 -148.722164 0.8051 BFGS: 47 16:12:29 -148.732844 0.7997 BFGS: 48 16:12:29 -148.741908 0.5548 BFGS: 49 16:12:29 -148.744781 0.4283 BFGS: 50 16:12:29 -148.748111 0.3134 BFGS: 51 16:12:29 -148.754623 0.2966 BFGS: 52 16:12:29 -148.758408 0.2364 BFGS: 53 16:12:29 -148.761398 0.1168 BFGS: 54 16:12:29 -148.762612 0.0839 BFGS: 55 16:12:29 -148.763130 0.0786 BFGS: 56 16:12:29 -148.763428 0.0636 BFGS: 57 16:12:29 -148.763596 0.0186 BFGS: 58 16:12:29 -148.763611 0.0046 BFGS: 59 16:12:29 -148.763612 0.0020 BFGS: 60 16:12:29 -148.763612 0.0004 BFGS: 61 16:12:29 -148.763612 0.0001 BFGS: 62 16:12:29 -148.763612 0.0000 BFGS: 63 16:12:29 -148.763612 0.0000 BFGS: 64 16:12:29 -148.763612 0.0000 BFGS: 65 16:12:29 -148.763612 0.0000 BFGS: 66 16:12:29 -148.763612 0.0000 BFGS: 67 16:12:29 -148.763612 0.0000 Minimization converged after 67 steps. Maximum force component: 3.164528948401083e-09 eV/Angstrom Maximum stress component: 7.573623137230862e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au'] basis = [[0.1749645 0.25 0.59511846] [0.8250355 0.75 0.40488154] [0.67670432 0.25 0.02528769] [0.32329568 0.75 0.97471231] [0.06315425 0.25 0.18706889] [0.93684575 0.75 0.81293111] [0.46886382 0.25 0.31864384] [0.53113618 0.75 0.68135616]] cellpar = Cell([[6.2044179976971074, 4.524970358296423e-17, -0.3959506744426005], [1.6801633075279424e-17, 2.5174767085805145, -1.302427398444875e-17], [-0.66824684112542, -1.8451366711662476e-17, 6.1256545477197735]]) forces = [[ 6.22967714e-10 4.66741976e-27 -9.53222333e-11] [-6.22967714e-10 -4.66692328e-27 9.53222333e-11] [-1.23382297e-09 -7.13722613e-27 -7.55556453e-10] [ 1.23382297e-09 7.13672964e-27 7.55556453e-10] [ 3.16452895e-09 2.06320540e-26 8.94250296e-10] [-3.16452895e-09 -2.06325505e-26 -8.94250296e-10] [-1.48035506e-09 -1.40095132e-26 1.53374900e-09] [ 1.48035506e-09 1.40090167e-26 -1.53374900e-09]] stress = [-7.57362314e-11 -7.06031904e-11 -4.84102907e-11 3.95144524e-29 -1.21806891e-11 4.18617041e-28] energy per atom = -18.595451491356506 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0