element(s): ['Al', 'Mn'] AFLOW prototype label: A11B4_aP15_2_a5i_2i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4016', '1.7044024', '0.98781842', '87.5225', '100.6862', '106.1859', '0.53562839', '0.12551492', '0.86324868', '0.91345203', '0.12582043', '0.45655129', '0.33917805', '0.37231088', '0.60902482', '0.69900154', '0.38383554', '0.13515677', '0.15637093', '0.31758912', '0.078593284', '0.41184696', '0.12902671', '0.35824684', '0.84765604', '0.38917824', '0.65819017'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.53562839 0.12551492 0.86324868] [0.91345203 0.12582043 0.45655129] [0.33917805 0.37231088 0.60902482] [0.69900154 0.38383554 0.13515677] [0.15637093 0.31758912 0.07859328] [0.41184696 0.12902671 0.35824684] [0.84765604 0.38917824 0.65819017]] spacegroup = 2 cell = [[5.4016, 0, 0], [-2.5663558595375, 8.841575643075, 0], [-0.98941708648818, -0.04701746353723, 5.2430530063206]] ========================================= Step Time Energy fmax BFGS: 0 11:07:27 -139.540850 14.208537 BFGS: 1 11:07:27 -141.613586 14.331806 BFGS: 2 11:07:27 -143.694348 14.453843 BFGS: 3 11:07:27 -145.783071 14.572312 BFGS: 4 11:07:27 -147.879357 14.686740 BFGS: 5 11:07:27 -149.983539 14.795758 BFGS: 6 11:07:27 -152.094644 14.903296 BFGS: 7 11:07:27 -154.209778 15.001720 BFGS: 8 11:07:27 -156.327217 15.096085 BFGS: 9 11:07:27 -158.444094 15.181380 BFGS: 10 11:07:27 -160.557600 15.257908 BFGS: 11 11:07:27 -162.663167 15.320408 BFGS: 12 11:07:27 -164.754064 15.368135 BFGS: 13 11:07:27 -166.818244 15.398686 BFGS: 14 11:07:27 -168.781564 15.418314 BFGS: 15 11:07:27 -170.893060 15.392609 BFGS: 16 11:07:27 -173.071879 15.326815 BFGS: 17 11:07:27 -175.213241 15.236981 BFGS: 18 11:07:27 -177.301016 15.129641 BFGS: 19 11:07:27 -179.333078 15.004179 BFGS: 20 11:07:27 -181.312514 14.871372 BFGS: 21 11:07:27 -183.237980 14.706660 BFGS: 22 11:07:27 -185.114426 14.532072 BFGS: 23 11:07:27 -186.939396 14.321429 BFGS: 24 11:07:27 -188.716625 14.078776 BFGS: 25 11:07:27 -190.447341 13.804787 BFGS: 26 11:07:27 -192.131880 13.499257 BFGS: 27 11:07:27 -193.770000 13.150216 BFGS: 28 11:07:27 -195.360347 12.763291 BFGS: 29 11:07:27 -196.900590 12.335714 BFGS: 30 11:07:27 -198.388889 11.857683 BFGS: 31 11:07:27 -199.823770 11.327198 BFGS: 32 11:07:27 -201.201041 10.738593 BFGS: 33 11:07:27 -202.516807 10.088657 BFGS: 34 11:07:27 -203.767769 9.369877 BFGS: 35 11:07:27 -204.950764 8.570121 BFGS: 36 11:07:27 -206.060587 7.666452 BFGS: 37 11:07:27 -207.090614 6.671412 BFGS: 38 11:07:27 -207.999623 5.734469 BFGS: 39 11:07:27 -208.750743 4.898336 BFGS: 40 11:07:28 -209.405708 4.091951 BFGS: 41 11:07:28 -209.925829 3.316779 BFGS: 42 11:07:28 -210.343194 2.566208 BFGS: 43 11:07:28 -210.679224 2.078247 BFGS: 44 11:07:28 -210.960588 1.988134 BFGS: 45 11:07:28 -211.182320 2.114006 BFGS: 46 11:07:28 -211.362645 2.756018 BFGS: 47 11:07:28 -211.518923 3.233225 BFGS: 48 11:07:28 -211.684236 3.306063 BFGS: 49 11:07:28 -211.874486 3.141528 BFGS: 50 11:07:28 -212.082582 2.723116 BFGS: 51 11:07:28 -212.278252 2.111997 BFGS: 52 11:07:28 -212.426140 1.320958 BFGS: 53 11:07:28 -212.518915 0.615642 BFGS: 54 11:07:28 -212.559698 0.801536 BFGS: 55 11:07:28 -212.589101 0.693244 BFGS: 56 11:07:28 -212.612788 0.760089 BFGS: 57 11:07:28 -212.645011 0.452742 BFGS: 58 11:07:28 -212.668075 0.629662 BFGS: 59 11:07:28 -212.680542 0.404562 BFGS: 60 11:07:28 -212.689636 0.349340 BFGS: 61 11:07:28 -212.710245 0.403037 BFGS: 62 11:07:28 -212.721312 0.595712 BFGS: 63 11:07:28 -212.734571 0.631703 BFGS: 64 11:07:28 -212.759025 0.414956 BFGS: 65 11:07:28 -212.771401 0.225810 BFGS: 66 11:07:28 -212.773390 0.080740 BFGS: 67 11:07:28 -212.774111 0.068711 BFGS: 68 11:07:28 -212.774837 0.095050 BFGS: 69 11:07:28 -212.775545 0.105828 BFGS: 70 11:07:28 -212.776076 0.051246 BFGS: 71 11:07:28 -212.776322 0.029322 BFGS: 72 11:07:28 -212.776434 0.020793 BFGS: 73 11:07:28 -212.776475 0.017122 BFGS: 74 11:07:28 -212.776494 0.012845 BFGS: 75 11:07:28 -212.776508 0.010052 BFGS: 76 11:07:28 -212.776516 0.006928 BFGS: 77 11:07:28 -212.776518 0.005979 BFGS: 78 11:07:28 -212.776519 0.005566 BFGS: 79 11:07:29 -212.776520 0.005077 BFGS: 80 11:07:29 -212.776521 0.004621 BFGS: 81 11:07:29 -212.776521 0.004332 BFGS: 82 11:07:29 -212.776522 0.004409 BFGS: 83 11:07:29 -212.776522 0.004588 BFGS: 84 11:07:29 -212.776522 0.004702 BFGS: 85 11:07:29 -212.776522 0.004722 BFGS: 86 11:07:29 -212.776522 0.004586 BFGS: 87 11:07:29 -212.776523 0.004189 BFGS: 88 11:07:29 -212.776523 0.003250 BFGS: 89 11:07:29 -212.776524 0.002471 BFGS: 90 11:07:29 -212.776524 0.001485 BFGS: 91 11:07:29 -212.776524 0.000398 BFGS: 92 11:07:29 -212.776524 0.000121 BFGS: 93 11:07:29 -212.776524 0.000053 BFGS: 94 11:07:29 -212.776524 0.000034 BFGS: 95 11:07:29 -212.776524 0.000023 BFGS: 96 11:07:29 -212.776524 0.000021 BFGS: 97 11:07:29 -212.776524 0.000010 BFGS: 98 11:07:29 -212.776524 0.000002 BFGS: 99 11:07:29 -212.776524 0.000000 BFGS: 100 11:07:29 -212.776524 0.000000 BFGS: 101 11:07:29 -212.776524 0.000000 Minimization converged after 101 steps. Maximum force component: 6.378752530694578e-09 eV/Angstrom Maximum stress component: 2.4447475703175413e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0. 0. 0. ] [0.63066312 0.13412875 0.91319268] [0.36933688 0.86587125 0.08680732] [0.92978807 0.12674351 0.48076829] [0.07021193 0.87325649 0.51923171] [0.34146778 0.36937716 0.60958161] [0.65853222 0.63062284 0.39041839] [0.64529787 0.40163603 0.09927958] [0.35470213 0.59836397 0.90072042] [0.12609125 0.31259584 0.08812247] [0.87390875 0.68740416 0.91187753] [0.42479867 0.13336051 0.37546967] [0.57520133 0.86663949 0.62453033] [0.84963799 0.39351257 0.64060734] [0.15036201 0.60648743 0.35939266]] cellpar = Cell([[4.840067730080908, -0.046300152235282735, 0.0972852514126485], [-2.3785485198987604, 7.840989238220027, -0.02898310228427352], [-0.7878042953257206, -0.02605285511614118, 4.325210490277823]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.31930742e-09 -5.04503273e-09 -6.37875253e-09] [-2.31930742e-09 5.04503273e-09 6.37875253e-09] [-5.02653538e-09 3.92700019e-09 -5.59835482e-10] [ 5.02653538e-09 -3.92700019e-09 5.59835482e-10] [-3.33930574e-09 -5.50977823e-10 -9.53871499e-10] [ 3.33930574e-09 5.50977823e-10 9.53871499e-10] [ 5.34682292e-10 3.56354988e-09 -1.35744422e-11] [-5.34682292e-10 -3.56354988e-09 1.35744422e-11] [ 9.99316869e-10 -2.88894729e-09 -3.60278741e-09] [-9.99316869e-10 2.88894729e-09 3.60278741e-09] [-3.09057329e-09 1.70770209e-09 -1.58261762e-09] [ 3.09057329e-09 -1.70770209e-09 1.58261762e-09] [-2.01913823e-09 3.68771548e-09 5.28755387e-09] [ 2.01913823e-09 -3.68771548e-09 -5.28755387e-09]] stress = [ 4.56909319e-12 -1.56814945e-10 9.08387701e-11 -2.44474757e-10 5.19171928e-11 2.07351271e-10] energy per atom = -14.185101626093497 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0