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: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== 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 11:07:34 -75.975183 2.798662 BFGS: 1 11:07:35 -76.361168 2.716025 BFGS: 2 11:07:35 -76.827782 2.605913 BFGS: 3 11:07:35 -77.274932 2.488201 BFGS: 4 11:07:35 -77.700944 2.364043 BFGS: 5 11:07:35 -78.104231 2.232544 BFGS: 6 11:07:35 -78.483327 2.096594 BFGS: 7 11:07:35 -78.836874 1.957439 BFGS: 8 11:07:35 -79.163592 1.814818 BFGS: 9 11:07:35 -79.462223 1.668607 BFGS: 10 11:07:35 -79.731575 1.519186 BFGS: 11 11:07:35 -79.970475 1.365942 BFGS: 12 11:07:35 -80.177868 1.207635 BFGS: 13 11:07:35 -80.353145 1.043824 BFGS: 14 11:07:35 -80.496237 0.876940 BFGS: 15 11:07:35 -80.607989 0.707776 BFGS: 16 11:07:35 -80.690234 0.538149 BFGS: 17 11:07:35 -80.746119 0.370943 BFGS: 18 11:07:35 -80.780952 0.302048 BFGS: 19 11:07:35 -80.802512 0.306814 BFGS: 20 11:07:35 -80.822107 0.247731 BFGS: 21 11:07:35 -80.846425 0.160057 BFGS: 22 11:07:35 -80.855673 0.145670 BFGS: 23 11:07:35 -80.859238 0.129478 BFGS: 24 11:07:35 -80.862155 0.119650 BFGS: 25 11:07:35 -80.866267 0.119297 BFGS: 26 11:07:35 -80.869347 0.093956 BFGS: 27 11:07:35 -80.871134 0.086270 BFGS: 28 11:07:35 -80.872600 0.092479 BFGS: 29 11:07:35 -80.874589 0.109707 BFGS: 30 11:07:35 -80.876996 0.109277 BFGS: 31 11:07:35 -80.878926 0.086673 BFGS: 32 11:07:35 -80.880214 0.086126 BFGS: 33 11:07:35 -80.881275 0.069950 BFGS: 34 11:07:35 -80.882645 0.051995 BFGS: 35 11:07:35 -80.883929 0.046456 BFGS: 36 11:07:36 -80.884685 0.043263 BFGS: 37 11:07:36 -80.885100 0.040305 BFGS: 38 11:07:36 -80.885460 0.030617 BFGS: 39 11:07:36 -80.885787 0.025908 BFGS: 40 11:07:36 -80.885989 0.021834 BFGS: 41 11:07:36 -80.886092 0.021623 BFGS: 42 11:07:36 -80.886176 0.017707 BFGS: 43 11:07:36 -80.886268 0.015335 BFGS: 44 11:07:36 -80.886336 0.012844 BFGS: 45 11:07:36 -80.886377 0.012238 BFGS: 46 11:07:36 -80.886411 0.010448 BFGS: 47 11:07:36 -80.886456 0.011280 BFGS: 48 11:07:36 -80.886505 0.010552 BFGS: 49 11:07:36 -80.886538 0.008520 BFGS: 50 11:07:36 -80.886557 0.008686 BFGS: 51 11:07:36 -80.886575 0.010130 BFGS: 52 11:07:36 -80.886603 0.011115 BFGS: 53 11:07:36 -80.886635 0.010040 BFGS: 54 11:07:36 -80.886659 0.010377 BFGS: 55 11:07:36 -80.886674 0.009738 BFGS: 56 11:07:36 -80.886688 0.007700 BFGS: 57 11:07:36 -80.886707 0.006604 BFGS: 58 11:07:36 -80.886727 0.009254 BFGS: 59 11:07:36 -80.886745 0.011882 BFGS: 60 11:07:36 -80.886762 0.011712 BFGS: 61 11:07:36 -80.886781 0.008992 BFGS: 62 11:07:36 -80.886801 0.006588 BFGS: 63 11:07:36 -80.886815 0.005130 BFGS: 64 11:07:36 -80.886822 0.004253 BFGS: 65 11:07:36 -80.886826 0.005078 BFGS: 66 11:07:36 -80.886832 0.005668 BFGS: 67 11:07:36 -80.886839 0.005116 BFGS: 68 11:07:36 -80.886845 0.003571 BFGS: 69 11:07:36 -80.886848 0.003463 BFGS: 70 11:07:36 -80.886851 0.004344 BFGS: 71 11:07:36 -80.886856 0.004856 BFGS: 72 11:07:36 -80.886860 0.004256 BFGS: 73 11:07:36 -80.886863 0.003135 BFGS: 74 11:07:36 -80.886865 0.002708 BFGS: 75 11:07:36 -80.886866 0.001988 BFGS: 76 11:07:36 -80.886867 0.001705 BFGS: 77 11:07:36 -80.886868 0.001393 BFGS: 78 11:07:36 -80.886869 0.001528 BFGS: 79 11:07:36 -80.886869 0.001777 BFGS: 80 11:07:36 -80.886870 0.001864 BFGS: 81 11:07:37 -80.886871 0.001602 BFGS: 82 11:07:37 -80.886871 0.001188 BFGS: 83 11:07:37 -80.886871 0.001132 BFGS: 84 11:07:37 -80.886872 0.000954 BFGS: 85 11:07:37 -80.886872 0.000919 BFGS: 86 11:07:37 -80.886872 0.000847 BFGS: 87 11:07:37 -80.886873 0.000945 BFGS: 88 11:07:37 -80.886873 0.000919 BFGS: 89 11:07:37 -80.886873 0.001057 BFGS: 90 11:07:37 -80.886874 0.001255 BFGS: 91 11:07:37 -80.886874 0.001287 BFGS: 92 11:07:37 -80.886875 0.001109 BFGS: 93 11:07:37 -80.886875 0.001113 BFGS: 94 11:07:37 -80.886875 0.000962 BFGS: 95 11:07:37 -80.886876 0.000902 BFGS: 96 11:07:37 -80.886876 0.000903 BFGS: 97 11:07:37 -80.886877 0.000945 BFGS: 98 11:07:37 -80.886877 0.000849 BFGS: 99 11:07:37 -80.886877 0.000740 BFGS: 100 11:07:37 -80.886877 0.000666 BFGS: 101 11:07:37 -80.886877 0.000485 BFGS: 102 11:07:37 -80.886877 0.000568 BFGS: 103 11:07:37 -80.886877 0.000536 BFGS: 104 11:07:37 -80.886877 0.000427 BFGS: 105 11:07:37 -80.886877 0.000288 BFGS: 106 11:07:37 -80.886878 0.000245 BFGS: 107 11:07:37 -80.886878 0.000234 BFGS: 108 11:07:37 -80.886878 0.000255 BFGS: 109 11:07:37 -80.886878 0.000245 BFGS: 110 11:07:37 -80.886878 0.000241 BFGS: 111 11:07:37 -80.886878 0.000236 BFGS: 112 11:07:37 -80.886878 0.000228 BFGS: 113 11:07:37 -80.886878 0.000204 BFGS: 114 11:07:37 -80.886878 0.000196 BFGS: 115 11:07:37 -80.886878 0.000137 BFGS: 116 11:07:37 -80.886878 0.000154 BFGS: 117 11:07:37 -80.886878 0.000159 BFGS: 118 11:07:37 -80.886878 0.000143 BFGS: 119 11:07:37 -80.886878 0.000107 BFGS: 120 11:07:37 -80.886878 0.000109 BFGS: 121 11:07:37 -80.886878 0.000107 BFGS: 122 11:07:37 -80.886878 0.000076 BFGS: 123 11:07:37 -80.886878 0.000057 BFGS: 124 11:07:37 -80.886878 0.000035 BFGS: 125 11:07:37 -80.886878 0.000025 BFGS: 126 11:07:37 -80.886878 0.000027 BFGS: 127 11:07:38 -80.886878 0.000022 BFGS: 128 11:07:38 -80.886878 0.000014 BFGS: 129 11:07:38 -80.886878 0.000008 BFGS: 130 11:07:38 -80.886878 0.000005 BFGS: 131 11:07:38 -80.886878 0.000004 BFGS: 132 11:07:38 -80.886878 0.000003 BFGS: 133 11:07:38 -80.886878 0.000003 BFGS: 134 11:07:38 -80.886878 0.000003 BFGS: 135 11:07:38 -80.886878 0.000002 BFGS: 136 11:07:38 -80.886878 0.000002 BFGS: 137 11:07:38 -80.886878 0.000002 BFGS: 138 11:07:38 -80.886878 0.000002 BFGS: 139 11:07:38 -80.886878 0.000002 BFGS: 140 11:07:38 -80.886878 0.000001 BFGS: 141 11:07:38 -80.886878 0.000000 BFGS: 142 11:07:38 -80.886878 0.000000 BFGS: 143 11:07:38 -80.886878 0.000000 Minimization converged after 143 steps. Maximum force component: 2.3790524351826603e-09 eV/Angstrom Maximum stress component: 2.688957143894716e-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. ] [0.54839267 0.12671294 0.83616268] [0.45160733 0.87328706 0.16383732] [0.88308227 0.11901158 0.46382799] [0.11691773 0.88098842 0.53617201] [0.34392296 0.36725848 0.58694999] [0.65607704 0.63274152 0.41305001] [0.72112733 0.38776522 0.14844443] [0.27887267 0.61223478 0.85155557] [0.15750642 0.31626832 0.05642378] [0.84249358 0.68373168 0.94357622] [0.39932421 0.13846383 0.3387942 ] [0.60067579 0.86153617 0.6612058 ] [0.85689563 0.38783793 0.64665047] [0.14310437 0.61216207 0.35334953]] cellpar = Cell([[5.03819805448756, -0.07910129202705204, 0.016695624673535317], [-2.5232269979861357, 8.431834072934109, -0.04189001786864679], [-0.9057182437821276, -0.0506875580339848, 4.906502991567042]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.47053001e-09 -1.95446179e-09 1.15870969e-09] [-1.47053001e-09 1.95446179e-09 -1.15870969e-09] [ 8.58384543e-10 -2.37905244e-09 1.73659617e-09] [-8.58384543e-10 2.37905244e-09 -1.73659617e-09] [-4.07611831e-10 1.33831030e-09 -1.22882629e-09] [ 4.07611831e-10 -1.33831030e-09 1.22882629e-09] [ 6.49673238e-10 -3.96351238e-10 -7.16553609e-10] [-6.49673238e-10 3.96351238e-10 7.16553609e-10] [ 2.15297858e-09 -6.15386578e-10 -5.03682801e-10] [-2.15297858e-09 6.15386578e-10 5.03682801e-10] [-2.31166844e-09 -3.24210398e-10 3.00888207e-10] [ 2.31166844e-09 3.24210398e-10 -3.00888207e-10] [ 6.36922762e-10 -1.78500992e-10 -2.79034509e-11] [-6.36922762e-10 1.78500992e-10 2.79034509e-11]] stress = [-1.79881606e-10 1.03456722e-10 2.68895714e-10 -3.98640823e-11 -4.94044628e-11 -1.15524491e-11] energy per atom = -5.322064053236333 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0