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 14:46:04 -75.975183 2.7987 BFGS: 1 14:46:04 -76.361168 2.7160 BFGS: 2 14:46:04 -76.827782 2.6059 BFGS: 3 14:46:04 -77.274932 2.4882 BFGS: 4 14:46:04 -77.700944 2.3640 BFGS: 5 14:46:04 -78.104231 2.2325 BFGS: 6 14:46:04 -78.483327 2.0966 BFGS: 7 14:46:04 -78.836874 1.9574 BFGS: 8 14:46:04 -79.163592 1.8148 BFGS: 9 14:46:04 -79.462223 1.6686 BFGS: 10 14:46:04 -79.731575 1.5192 BFGS: 11 14:46:04 -79.970475 1.3659 BFGS: 12 14:46:04 -80.177868 1.2076 BFGS: 13 14:46:04 -80.353145 1.0438 BFGS: 14 14:46:04 -80.496237 0.8769 BFGS: 15 14:46:04 -80.607989 0.7078 BFGS: 16 14:46:04 -80.690234 0.5381 BFGS: 17 14:46:04 -80.746119 0.3709 BFGS: 18 14:46:04 -80.780952 0.3020 BFGS: 19 14:46:04 -80.802512 0.3068 BFGS: 20 14:46:04 -80.822107 0.2477 BFGS: 21 14:46:04 -80.846425 0.1601 BFGS: 22 14:46:04 -80.855673 0.1457 BFGS: 23 14:46:04 -80.859238 0.1295 BFGS: 24 14:46:04 -80.862155 0.1196 BFGS: 25 14:46:04 -80.866267 0.1193 BFGS: 26 14:46:04 -80.869347 0.0940 BFGS: 27 14:46:04 -80.871134 0.0863 BFGS: 28 14:46:04 -80.872600 0.0925 BFGS: 29 14:46:04 -80.874589 0.1097 BFGS: 30 14:46:04 -80.876996 0.1093 BFGS: 31 14:46:04 -80.878926 0.0867 BFGS: 32 14:46:04 -80.880214 0.0861 BFGS: 33 14:46:04 -80.881275 0.0699 BFGS: 34 14:46:04 -80.882645 0.0520 BFGS: 35 14:46:04 -80.883929 0.0465 BFGS: 36 14:46:04 -80.884685 0.0433 BFGS: 37 14:46:04 -80.885100 0.0403 BFGS: 38 14:46:04 -80.885460 0.0306 BFGS: 39 14:46:04 -80.885787 0.0259 BFGS: 40 14:46:04 -80.885989 0.0218 BFGS: 41 14:46:04 -80.886092 0.0216 BFGS: 42 14:46:04 -80.886176 0.0177 BFGS: 43 14:46:04 -80.886268 0.0153 BFGS: 44 14:46:04 -80.886336 0.0128 BFGS: 45 14:46:04 -80.886377 0.0122 BFGS: 46 14:46:04 -80.886411 0.0104 BFGS: 47 14:46:04 -80.886456 0.0113 BFGS: 48 14:46:04 -80.886505 0.0106 BFGS: 49 14:46:04 -80.886538 0.0085 BFGS: 50 14:46:04 -80.886557 0.0087 BFGS: 51 14:46:04 -80.886575 0.0101 BFGS: 52 14:46:04 -80.886603 0.0111 BFGS: 53 14:46:04 -80.886635 0.0100 BFGS: 54 14:46:04 -80.886659 0.0104 BFGS: 55 14:46:04 -80.886674 0.0097 BFGS: 56 14:46:04 -80.886688 0.0077 BFGS: 57 14:46:04 -80.886707 0.0066 BFGS: 58 14:46:04 -80.886727 0.0093 BFGS: 59 14:46:04 -80.886745 0.0119 BFGS: 60 14:46:04 -80.886762 0.0117 BFGS: 61 14:46:04 -80.886781 0.0090 BFGS: 62 14:46:04 -80.886801 0.0066 BFGS: 63 14:46:04 -80.886815 0.0051 BFGS: 64 14:46:04 -80.886822 0.0043 BFGS: 65 14:46:04 -80.886826 0.0051 BFGS: 66 14:46:04 -80.886832 0.0057 BFGS: 67 14:46:04 -80.886839 0.0051 BFGS: 68 14:46:05 -80.886845 0.0036 BFGS: 69 14:46:05 -80.886848 0.0035 BFGS: 70 14:46:05 -80.886851 0.0043 BFGS: 71 14:46:05 -80.886856 0.0049 BFGS: 72 14:46:05 -80.886860 0.0043 BFGS: 73 14:46:05 -80.886863 0.0031 BFGS: 74 14:46:05 -80.886865 0.0027 BFGS: 75 14:46:05 -80.886866 0.0020 BFGS: 76 14:46:05 -80.886867 0.0017 BFGS: 77 14:46:05 -80.886868 0.0014 BFGS: 78 14:46:05 -80.886869 0.0015 BFGS: 79 14:46:05 -80.886869 0.0018 BFGS: 80 14:46:05 -80.886870 0.0019 BFGS: 81 14:46:05 -80.886871 0.0016 BFGS: 82 14:46:05 -80.886871 0.0012 BFGS: 83 14:46:05 -80.886871 0.0011 BFGS: 84 14:46:05 -80.886872 0.0010 BFGS: 85 14:46:05 -80.886872 0.0009 BFGS: 86 14:46:05 -80.886872 0.0008 BFGS: 87 14:46:05 -80.886873 0.0009 BFGS: 88 14:46:05 -80.886873 0.0009 BFGS: 89 14:46:05 -80.886873 0.0011 BFGS: 90 14:46:05 -80.886874 0.0013 BFGS: 91 14:46:05 -80.886874 0.0013 BFGS: 92 14:46:05 -80.886875 0.0011 BFGS: 93 14:46:05 -80.886875 0.0011 BFGS: 94 14:46:05 -80.886875 0.0010 BFGS: 95 14:46:05 -80.886876 0.0009 BFGS: 96 14:46:05 -80.886876 0.0009 BFGS: 97 14:46:05 -80.886877 0.0009 BFGS: 98 14:46:05 -80.886877 0.0008 BFGS: 99 14:46:05 -80.886877 0.0007 BFGS: 100 14:46:05 -80.886877 0.0007 BFGS: 101 14:46:05 -80.886877 0.0005 BFGS: 102 14:46:05 -80.886877 0.0006 BFGS: 103 14:46:05 -80.886877 0.0005 BFGS: 104 14:46:05 -80.886877 0.0004 BFGS: 105 14:46:05 -80.886877 0.0003 BFGS: 106 14:46:05 -80.886878 0.0002 BFGS: 107 14:46:05 -80.886878 0.0002 BFGS: 108 14:46:05 -80.886878 0.0003 BFGS: 109 14:46:05 -80.886878 0.0002 BFGS: 110 14:46:05 -80.886878 0.0002 BFGS: 111 14:46:06 -80.886878 0.0002 BFGS: 112 14:46:06 -80.886878 0.0002 BFGS: 113 14:46:06 -80.886878 0.0002 BFGS: 114 14:46:06 -80.886878 0.0002 BFGS: 115 14:46:06 -80.886878 0.0001 BFGS: 116 14:46:06 -80.886878 0.0002 BFGS: 117 14:46:06 -80.886878 0.0002 BFGS: 118 14:46:06 -80.886878 0.0001 BFGS: 119 14:46:06 -80.886878 0.0001 BFGS: 120 14:46:06 -80.886878 0.0001 BFGS: 121 14:46:06 -80.886878 0.0001 BFGS: 122 14:46:06 -80.886878 0.0001 BFGS: 123 14:46:06 -80.886878 0.0001 BFGS: 124 14:46:06 -80.886878 0.0000 BFGS: 125 14:46:06 -80.886878 0.0000 BFGS: 126 14:46:06 -80.886878 0.0000 BFGS: 127 14:46:06 -80.886878 0.0000 BFGS: 128 14:46:06 -80.886878 0.0000 BFGS: 129 14:46:06 -80.886878 0.0000 BFGS: 130 14:46:06 -80.886878 0.0000 BFGS: 131 14:46:06 -80.886878 0.0000 BFGS: 132 14:46:06 -80.886878 0.0000 BFGS: 133 14:46:06 -80.886878 0.0000 BFGS: 134 14:46:06 -80.886878 0.0000 BFGS: 135 14:46:06 -80.886878 0.0000 BFGS: 136 14:46:06 -80.886878 0.0000 BFGS: 137 14:46:06 -80.886878 0.0000 BFGS: 138 14:46:06 -80.886878 0.0000 BFGS: 139 14:46:06 -80.886878 0.0000 BFGS: 140 14:46:06 -80.886878 0.0000 BFGS: 141 14:46:06 -80.886878 0.0000 BFGS: 142 14:46:06 -80.886878 0.0000 BFGS: 143 14:46:07 -80.886878 0.0000 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