element(s): ['Al', 'Cu', 'Fe'] AFLOW prototype label: A7B2C_tP40_128_egi_h_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3157', '2.3350064', '0.13460442', '0.29959726', '0.1649972', '0.27156883', '0.085586491', '0.20627523', '0.41594935', '0.1005673'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Fe'] representative atom coordinates = [[0. 0. 0.13460442] [0.1649972 0.6649972 0.25 ] [0.20627523 0.41594935 0.1005673 ] [0.27156883 0.08558649 0. ] [0. 0. 0.29959726]] spacegroup = 128 cell = [[6.3157, 0, 0], [0, 6.3157, 0], [0, 0, 14.7472]] ========================================= Step Time Energy fmax BFGS: 0 14:50:39 -142.871591 1.017236 BFGS: 1 14:50:40 -143.030548 1.000133 BFGS: 2 14:50:40 -143.424580 0.948158 BFGS: 3 14:50:40 -143.673818 0.903449 BFGS: 4 14:50:40 -143.837949 0.864064 BFGS: 5 14:50:40 -143.956538 0.828536 BFGS: 6 14:50:40 -144.054315 0.795748 BFGS: 7 14:50:40 -144.144590 0.764878 BFGS: 8 14:50:40 -144.233226 0.735354 BFGS: 9 14:50:40 -144.322126 0.706803 BFGS: 10 14:50:40 -144.411308 0.678954 BFGS: 11 14:50:40 -144.499932 0.651626 BFGS: 12 14:50:40 -144.586829 0.624694 BFGS: 13 14:50:40 -144.670804 0.598065 BFGS: 14 14:50:40 -144.750856 0.571659 BFGS: 15 14:50:40 -144.826305 0.545407 BFGS: 16 14:50:40 -144.896834 0.519248 BFGS: 17 14:50:40 -144.962452 0.493126 BFGS: 18 14:50:40 -145.023405 0.466995 BFGS: 19 14:50:40 -145.080074 0.440822 BFGS: 20 14:50:40 -145.132899 0.414581 BFGS: 21 14:50:40 -145.182306 0.388258 BFGS: 22 14:50:40 -145.228682 0.361847 BFGS: 23 14:50:41 -145.272349 0.335351 BFGS: 24 14:50:41 -145.313564 0.308780 BFGS: 25 14:50:41 -145.352515 0.282152 BFGS: 26 14:50:41 -145.389328 0.255494 BFGS: 27 14:50:41 -145.424062 0.228841 BFGS: 28 14:50:41 -145.456714 0.208045 BFGS: 29 14:50:41 -145.487204 0.186508 BFGS: 30 14:50:41 -145.515365 0.162293 BFGS: 31 14:50:41 -145.540898 0.147472 BFGS: 32 14:50:41 -145.563289 0.125674 BFGS: 33 14:50:41 -145.581499 0.091245 BFGS: 34 14:50:41 -145.590168 0.079137 BFGS: 35 14:50:41 -145.596748 0.077257 BFGS: 36 14:50:41 -145.602613 0.092713 BFGS: 37 14:50:41 -145.605797 0.104955 BFGS: 38 14:50:41 -145.609141 0.111528 BFGS: 39 14:50:41 -145.614436 0.110462 BFGS: 40 14:50:41 -145.622137 0.094789 BFGS: 41 14:50:41 -145.627832 0.083182 BFGS: 42 14:50:41 -145.631707 0.065660 BFGS: 43 14:50:41 -145.633349 0.046998 BFGS: 44 14:50:42 -145.634599 0.043657 BFGS: 45 14:50:42 -145.635995 0.049255 BFGS: 46 14:50:42 -145.637066 0.056409 BFGS: 47 14:50:42 -145.637914 0.061007 BFGS: 48 14:50:42 -145.638706 0.061238 BFGS: 49 14:50:42 -145.639600 0.056608 BFGS: 50 14:50:42 -145.640509 0.048259 BFGS: 51 14:50:42 -145.641362 0.039732 BFGS: 52 14:50:42 -145.642244 0.038202 BFGS: 53 14:50:42 -145.643260 0.037707 BFGS: 54 14:50:42 -145.644253 0.033156 BFGS: 55 14:50:42 -145.645030 0.038728 BFGS: 56 14:50:42 -145.645681 0.041773 BFGS: 57 14:50:43 -145.646370 0.043449 BFGS: 58 14:50:43 -145.647071 0.041406 BFGS: 59 14:50:43 -145.647688 0.036329 BFGS: 60 14:50:43 -145.648287 0.030428 BFGS: 61 14:50:43 -145.649216 0.034190 BFGS: 62 14:50:43 -145.650873 0.039483 BFGS: 63 14:50:43 -145.652872 0.041859 BFGS: 64 14:50:43 -145.655177 0.042474 BFGS: 65 14:50:43 -145.657687 0.041902 BFGS: 66 14:50:43 -145.660286 0.040067 BFGS: 67 14:50:43 -145.662856 0.037258 BFGS: 68 14:50:43 -145.665278 0.035577 BFGS: 69 14:50:43 -145.667442 0.034145 BFGS: 70 14:50:43 -145.669259 0.031579 BFGS: 71 14:50:43 -145.670651 0.027724 BFGS: 72 14:50:43 -145.671568 0.027576 BFGS: 73 14:50:44 -145.671980 0.026461 BFGS: 74 14:50:44 -145.672229 0.023027 BFGS: 75 14:50:44 -145.672739 0.011892 BFGS: 76 14:50:44 -145.672943 0.009686 BFGS: 77 14:50:44 -145.673028 0.013080 BFGS: 78 14:50:44 -145.673072 0.014027 BFGS: 79 14:50:44 -145.673129 0.013273 BFGS: 80 14:50:44 -145.673188 0.010244 BFGS: 81 14:50:44 -145.673241 0.005345 BFGS: 82 14:50:44 -145.673267 0.001342 BFGS: 83 14:50:45 -145.673275 0.000366 BFGS: 84 14:50:45 -145.673276 0.000131 BFGS: 85 14:50:45 -145.673276 0.000038 BFGS: 86 14:50:45 -145.673276 0.000008 BFGS: 87 14:50:45 -145.673276 0.000001 BFGS: 88 14:50:45 -145.673276 0.000000 BFGS: 89 14:50:46 -145.673276 0.000000 Minimization converged after 89 steps. Maximum force component: 6.967346964968536e-09 eV/Angstrom Maximum stress component: 7.666981078322644e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[2.31857640e-33 0.00000000e+00 1.30637987e-01] [5.00000000e-01 5.00000000e-01 3.69362013e-01] [2.29989388e-33 9.04458620e-33 8.69362013e-01] [5.00000000e-01 5.00000000e-01 6.30637987e-01] [1.50495275e-01 6.50495275e-01 2.50000000e-01] [8.49504725e-01 3.49504725e-01 2.50000000e-01] [3.49504725e-01 1.50495275e-01 2.50000000e-01] [6.50495275e-01 8.49504725e-01 2.50000000e-01] [8.49504725e-01 3.49504725e-01 7.50000000e-01] [1.50495275e-01 6.50495275e-01 7.50000000e-01] [6.50495275e-01 8.49504725e-01 7.50000000e-01] [3.49504725e-01 1.50495275e-01 7.50000000e-01] [2.02239986e-01 4.07143803e-01 1.01261178e-01] [7.97760014e-01 5.92856197e-01 1.01261178e-01] [5.92856197e-01 2.02239986e-01 1.01261178e-01] [4.07143803e-01 7.97760014e-01 1.01261178e-01] [2.97760014e-01 9.07143803e-01 3.98738822e-01] [7.02239986e-01 9.28561968e-02 3.98738822e-01] [9.07143803e-01 7.02239986e-01 3.98738822e-01] [9.28561968e-02 2.97760014e-01 3.98738822e-01] [7.97760014e-01 5.92856197e-01 8.98738822e-01] [2.02239986e-01 4.07143803e-01 8.98738822e-01] [4.07143803e-01 7.97760014e-01 8.98738822e-01] [5.92856197e-01 2.02239986e-01 8.98738822e-01] [7.02239986e-01 9.28561968e-02 6.01261178e-01] [2.97760014e-01 9.07143803e-01 6.01261178e-01] [9.28561968e-02 2.97760014e-01 6.01261178e-01] [9.07143803e-01 7.02239986e-01 6.01261178e-01] [2.71651483e-01 9.14854525e-02 3.07008792e-34] [7.28348517e-01 9.08514548e-01 6.87699694e-34] [9.08514548e-01 2.71651483e-01 4.42092660e-34] [9.14854525e-02 7.28348517e-01 6.87699694e-34] [2.28348517e-01 5.91485452e-01 5.00000000e-01] [7.71651483e-01 4.08514548e-01 5.00000000e-01] [5.91485452e-01 7.71651483e-01 5.00000000e-01] [4.08514548e-01 2.28348517e-01 5.00000000e-01] [0.00000000e+00 9.52061705e-34 2.94130100e-01] [5.00000000e-01 5.00000000e-01 2.05869900e-01] [8.36896739e-34 1.04726788e-32 7.05869900e-01] [5.00000000e-01 5.00000000e-01 7.94130100e-01]] cellpar = Cell([[6.473294521181076, -9.327348634066585e-37, -5.22181738619692e-31], [1.740951955981053e-36, 6.473294521181069, 1.3467322811213066e-17], [3.518680969482233e-33, 3.018620419912318e-17, 15.683019472590118]]) forces = [[-1.99473788e-32 1.10650926e-26 5.74878713e-09] [-3.30378462e-32 -1.10650926e-26 -5.74878713e-09] [ 1.99473788e-32 -1.10650926e-26 -5.74878713e-09] [ 3.24144906e-32 1.10650926e-26 5.74878713e-09] [-1.73157591e-09 -1.73157591e-09 -3.60167242e-27] [ 1.73157591e-09 1.73157591e-09 3.60157577e-27] [ 1.73157591e-09 -1.73157591e-09 -3.60244565e-27] [-1.73157591e-09 1.73157591e-09 3.60205904e-27] [ 1.73157591e-09 1.73157591e-09 3.60283227e-27] [-1.73157591e-09 -1.73157591e-09 -3.60273561e-27] [-1.73157591e-09 1.73157591e-09 3.60273561e-27] [ 1.73157591e-09 -1.73157591e-09 -3.60147911e-27] [-3.59806747e-10 -3.74034600e-11 -9.55584092e-10] [ 3.59806747e-10 3.74034600e-11 -9.55584092e-10] [ 3.74034600e-11 -3.59806747e-10 -9.55584092e-10] [-3.74034600e-11 3.59806747e-10 -9.55584092e-10] [ 3.59806747e-10 -3.74034600e-11 9.55584092e-10] [-3.59806747e-10 3.74034600e-11 9.55584092e-10] [-3.74034600e-11 -3.59806747e-10 9.55584092e-10] [ 3.74034600e-11 3.59806747e-10 9.55584092e-10] [ 3.59806747e-10 3.74034600e-11 9.55584092e-10] [-3.59806747e-10 -3.74034600e-11 9.55584092e-10] [-3.74034600e-11 3.59806747e-10 9.55584092e-10] [ 3.74034600e-11 -3.59806747e-10 9.55584092e-10] [-3.59806747e-10 3.74034600e-11 -9.55584092e-10] [ 3.59806747e-10 -3.74034600e-11 -9.55584092e-10] [ 3.74034600e-11 3.59806747e-10 -9.55584092e-10] [-3.74034600e-11 -3.59806747e-10 -9.55584092e-10] [ 2.87050475e-09 6.96734696e-09 1.44951468e-26] [-2.87050475e-09 -6.96734696e-09 -1.44951710e-26] [-6.96734696e-09 2.87050475e-09 5.97182598e-27] [ 6.96734696e-09 -2.87050475e-09 -5.97191055e-27] [-2.87050475e-09 6.96734696e-09 1.44951710e-26] [ 2.87050475e-09 -6.96734696e-09 -1.44951710e-26] [ 6.96734696e-09 2.87050475e-09 5.97192263e-27] [-6.96734696e-09 -2.87050475e-09 -5.97182598e-27] [-7.97895152e-32 -4.73074145e-27 -2.45790469e-09] [-7.97895152e-32 4.73074145e-27 2.45790469e-09] [-7.97895152e-32 4.73090103e-27 2.45790469e-09] [-7.97895152e-32 -4.73090103e-27 -2.45790469e-09]] stress = [6.23387108e-11 6.23387108e-11 7.66698108e-11 9.01521111e-26 1.82119593e-34 2.04490896e-49] energy per atom = -3.6418319088223647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0