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 14:45:54 -139.540850 14.2085 BFGS: 1 14:45:54 -141.613586 14.3318 BFGS: 2 14:45:54 -143.694348 14.4538 BFGS: 3 14:45:54 -145.783071 14.5723 BFGS: 4 14:45:54 -147.879357 14.6867 BFGS: 5 14:45:54 -149.983539 14.7958 BFGS: 6 14:45:54 -152.094644 14.9033 BFGS: 7 14:45:54 -154.209778 15.0017 BFGS: 8 14:45:54 -156.327217 15.0961 BFGS: 9 14:45:54 -158.444094 15.1814 BFGS: 10 14:45:55 -160.557600 15.2579 BFGS: 11 14:45:55 -162.663167 15.3204 BFGS: 12 14:45:55 -164.754064 15.3681 BFGS: 13 14:45:55 -166.818244 15.3987 BFGS: 14 14:45:55 -168.781564 15.4183 BFGS: 15 14:45:55 -170.893060 15.3926 BFGS: 16 14:45:55 -173.071879 15.3268 BFGS: 17 14:45:55 -175.213241 15.2370 BFGS: 18 14:45:55 -177.301016 15.1296 BFGS: 19 14:45:55 -179.333078 15.0042 BFGS: 20 14:45:55 -181.312514 14.8714 BFGS: 21 14:45:55 -183.237980 14.7067 BFGS: 22 14:45:55 -185.114426 14.5321 BFGS: 23 14:45:55 -186.939396 14.3214 BFGS: 24 14:45:55 -188.716625 14.0788 BFGS: 25 14:45:55 -190.447341 13.8048 BFGS: 26 14:45:55 -192.131880 13.4993 BFGS: 27 14:45:55 -193.770000 13.1502 BFGS: 28 14:45:55 -195.360347 12.7633 BFGS: 29 14:45:55 -196.900590 12.3357 BFGS: 30 14:45:55 -198.388889 11.8577 BFGS: 31 14:45:55 -199.823770 11.3272 BFGS: 32 14:45:56 -201.201041 10.7386 BFGS: 33 14:45:56 -202.516807 10.0887 BFGS: 34 14:45:56 -203.767769 9.3699 BFGS: 35 14:45:56 -204.950764 8.5701 BFGS: 36 14:45:56 -206.060587 7.6665 BFGS: 37 14:45:56 -207.090614 6.6714 BFGS: 38 14:45:56 -207.999623 5.7345 BFGS: 39 14:45:56 -208.750743 4.8983 BFGS: 40 14:45:56 -209.405708 4.0920 BFGS: 41 14:45:56 -209.925829 3.3168 BFGS: 42 14:45:56 -210.343194 2.5662 BFGS: 43 14:45:56 -210.679224 2.0782 BFGS: 44 14:45:56 -210.960588 1.9881 BFGS: 45 14:45:56 -211.182320 2.1140 BFGS: 46 14:45:56 -211.362645 2.7560 BFGS: 47 14:45:56 -211.518923 3.2332 BFGS: 48 14:45:56 -211.684236 3.3061 BFGS: 49 14:45:56 -211.874486 3.1415 BFGS: 50 14:45:56 -212.082582 2.7231 BFGS: 51 14:45:56 -212.278252 2.1120 BFGS: 52 14:45:56 -212.426140 1.3210 BFGS: 53 14:45:56 -212.518915 0.6156 BFGS: 54 14:45:56 -212.559698 0.8015 BFGS: 55 14:45:56 -212.589101 0.6932 BFGS: 56 14:45:56 -212.612788 0.7601 BFGS: 57 14:45:56 -212.645011 0.4527 BFGS: 58 14:45:56 -212.668075 0.6297 BFGS: 59 14:45:56 -212.680542 0.4046 BFGS: 60 14:45:57 -212.689636 0.3493 BFGS: 61 14:45:57 -212.710245 0.4030 BFGS: 62 14:45:57 -212.721312 0.5957 BFGS: 63 14:45:57 -212.734571 0.6317 BFGS: 64 14:45:57 -212.759025 0.4150 BFGS: 65 14:45:57 -212.771401 0.2258 BFGS: 66 14:45:57 -212.773390 0.0807 BFGS: 67 14:45:58 -212.774111 0.0687 BFGS: 68 14:45:58 -212.774837 0.0951 BFGS: 69 14:45:58 -212.775545 0.1058 BFGS: 70 14:45:58 -212.776076 0.0512 BFGS: 71 14:45:58 -212.776322 0.0293 BFGS: 72 14:45:58 -212.776434 0.0208 BFGS: 73 14:45:58 -212.776475 0.0171 BFGS: 74 14:45:58 -212.776494 0.0128 BFGS: 75 14:45:58 -212.776508 0.0101 BFGS: 76 14:45:58 -212.776516 0.0069 BFGS: 77 14:45:59 -212.776518 0.0060 BFGS: 78 14:45:59 -212.776519 0.0056 BFGS: 79 14:45:59 -212.776520 0.0051 BFGS: 80 14:45:59 -212.776521 0.0046 BFGS: 81 14:46:00 -212.776521 0.0043 BFGS: 82 14:46:00 -212.776522 0.0044 BFGS: 83 14:46:00 -212.776522 0.0046 BFGS: 84 14:46:00 -212.776522 0.0047 BFGS: 85 14:46:00 -212.776522 0.0047 BFGS: 86 14:46:00 -212.776522 0.0046 BFGS: 87 14:46:00 -212.776523 0.0042 BFGS: 88 14:46:00 -212.776523 0.0032 BFGS: 89 14:46:00 -212.776524 0.0025 BFGS: 90 14:46:00 -212.776524 0.0015 BFGS: 91 14:46:00 -212.776524 0.0004 BFGS: 92 14:46:01 -212.776524 0.0001 BFGS: 93 14:46:01 -212.776524 0.0001 BFGS: 94 14:46:01 -212.776524 0.0000 BFGS: 95 14:46:01 -212.776524 0.0000 BFGS: 96 14:46:01 -212.776524 0.0000 BFGS: 97 14:46:01 -212.776524 0.0000 BFGS: 98 14:46:01 -212.776524 0.0000 BFGS: 99 14:46:01 -212.776524 0.0000 BFGS: 100 14:46:02 -212.776524 0.0000 BFGS: 101 14:46:02 -212.776524 0.0000 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