element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 01:07:18 -113.619839 1.479584 BFGS: 1 01:07:18 -113.728769 1.463742 BFGS: 2 01:07:18 -113.969526 1.423929 BFGS: 3 01:07:19 -114.190848 1.381353 BFGS: 4 01:07:19 -114.395278 1.336612 BFGS: 5 01:07:19 -114.585158 1.290224 BFGS: 6 01:07:19 -114.762601 1.242622 BFGS: 7 01:07:19 -114.929463 1.194155 BFGS: 8 01:07:19 -115.087321 1.145100 BFGS: 9 01:07:19 -115.237477 1.095662 BFGS: 10 01:07:19 -115.380965 1.045987 BFGS: 11 01:07:20 -115.518578 0.996172 BFGS: 12 01:07:20 -115.650895 0.946272 BFGS: 13 01:07:20 -115.778309 0.896311 BFGS: 14 01:07:20 -115.901052 0.846287 BFGS: 15 01:07:20 -116.019228 0.796177 BFGS: 16 01:07:20 -116.132825 0.745945 BFGS: 17 01:07:20 -116.241738 0.695543 BFGS: 18 01:07:20 -116.345783 0.644915 BFGS: 19 01:07:21 -116.444708 0.593999 BFGS: 20 01:07:21 -116.538202 0.542731 BFGS: 21 01:07:21 -116.625905 0.491045 BFGS: 22 01:07:21 -116.707408 0.440706 BFGS: 23 01:07:21 -116.782262 0.411846 BFGS: 24 01:07:21 -116.849971 0.378154 BFGS: 25 01:07:21 -116.909998 0.339511 BFGS: 26 01:07:21 -116.961752 0.295652 BFGS: 27 01:07:22 -117.004582 0.246086 BFGS: 28 01:07:22 -117.037753 0.189889 BFGS: 29 01:07:22 -117.060409 0.144639 BFGS: 30 01:07:22 -117.071507 0.177211 BFGS: 31 01:07:22 -117.074009 0.176709 BFGS: 32 01:07:22 -117.080851 0.144333 BFGS: 33 01:07:22 -117.082227 0.121327 BFGS: 34 01:07:22 -117.083092 0.103858 BFGS: 35 01:07:22 -117.084287 0.086108 BFGS: 36 01:07:22 -117.086585 0.081162 BFGS: 37 01:07:23 -117.089503 0.068193 BFGS: 38 01:07:23 -117.092270 0.069453 BFGS: 39 01:07:23 -117.094440 0.066416 BFGS: 40 01:07:23 -117.096427 0.049737 BFGS: 41 01:07:23 -117.098178 0.038736 BFGS: 42 01:07:23 -117.099187 0.027683 BFGS: 43 01:07:23 -117.099535 0.024693 BFGS: 44 01:07:23 -117.099690 0.020775 BFGS: 45 01:07:23 -117.099867 0.014466 BFGS: 46 01:07:24 -117.100029 0.006742 BFGS: 47 01:07:24 -117.100099 0.004309 BFGS: 48 01:07:24 -117.100113 0.003436 BFGS: 49 01:07:24 -117.100116 0.003753 BFGS: 50 01:07:24 -117.100121 0.004211 BFGS: 51 01:07:24 -117.100129 0.004085 BFGS: 52 01:07:24 -117.100138 0.004751 BFGS: 53 01:07:24 -117.100146 0.004321 BFGS: 54 01:07:24 -117.100151 0.003137 BFGS: 55 01:07:25 -117.100154 0.002172 BFGS: 56 01:07:25 -117.100155 0.000937 BFGS: 57 01:07:25 -117.100156 0.000742 BFGS: 58 01:07:25 -117.100156 0.000649 BFGS: 59 01:07:25 -117.100156 0.000466 BFGS: 60 01:07:25 -117.100156 0.000236 BFGS: 61 01:07:25 -117.100156 0.000151 BFGS: 62 01:07:25 -117.100156 0.000076 BFGS: 63 01:07:25 -117.100156 0.000019 BFGS: 64 01:07:25 -117.100156 0.000006 BFGS: 65 01:07:26 -117.100156 0.000001 BFGS: 66 01:07:26 -117.100156 0.000000 BFGS: 67 01:07:26 -117.100156 0.000000 Minimization converged after 67 steps. Maximum force component: 7.325304928612614e-09 eV/Angstrom Maximum stress component: 5.01473338557654e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.01889580e-01 4.01889580e-01 7.91513519e-34] [5.98110420e-01 5.98110420e-01 0.00000000e+00] [9.81104198e-02 9.01889580e-01 5.00000000e-01] [9.01889580e-01 9.81104198e-02 5.00000000e-01] [4.68644546e-01 1.32672254e-01 8.12342822e-33] [5.31355454e-01 8.67327746e-01 0.00000000e+00] [3.67327746e-01 9.68644546e-01 5.00000000e-01] [6.32672254e-01 3.13554539e-02 5.00000000e-01] [3.13554539e-02 6.32672254e-01 5.00000000e-01] [9.68644546e-01 3.67327746e-01 5.00000000e-01] [1.32672254e-01 4.68644546e-01 7.16528027e-33] [8.67327746e-01 5.31355454e-01 0.00000000e+00] [7.50726375e-01 5.77425500e-02 0.00000000e+00] [2.49273625e-01 9.42257450e-01 4.24917784e-33] [4.42257450e-01 2.50726375e-01 5.00000000e-01] [5.57742550e-01 7.49273625e-01 5.00000000e-01] [7.49273625e-01 5.57742550e-01 5.00000000e-01] [2.50726375e-01 4.42257450e-01 5.00000000e-01] [5.77425500e-02 7.50726375e-01 0.00000000e+00] [9.42257450e-01 2.49273625e-01 1.65592960e-32] [1.87076618e-01 1.87076618e-01 2.52461793e-01] [8.12923382e-01 8.12923382e-01 2.52461793e-01] [3.12923382e-01 6.87076618e-01 7.52461793e-01] [6.87076618e-01 3.12923382e-01 7.52461793e-01] [3.12923382e-01 6.87076618e-01 2.47538207e-01] [6.87076618e-01 3.12923382e-01 2.47538207e-01] [1.87076618e-01 1.87076618e-01 7.47538207e-01] [8.12923382e-01 8.12923382e-01 7.47538207e-01]] cellpar = Cell([[8.627163865778442, -6.247042214107186e-36, -5.989561934951273e-33], [1.0608862869974082e-36, 8.627163865778444, 2.201771668971429e-18], [3.362377804741231e-33, 1.1931140522888302e-18, 4.6231262111915195]]) forces = [[ 5.66981786e-09 5.66981786e-09 1.44702314e-27] [-5.66981786e-09 -5.66981786e-09 -1.44700177e-27] [-5.66981786e-09 5.66981786e-09 1.44700177e-27] [ 5.66981786e-09 -5.66981786e-09 -1.44702314e-27] [-5.99704045e-11 -7.32530493e-09 -1.86949965e-27] [ 5.99704045e-11 7.32530493e-09 1.86949787e-27] [ 7.32530493e-09 -5.99704045e-11 -1.53052776e-29] [-7.32530493e-09 5.99704045e-11 1.52910315e-29] [ 5.99704045e-11 -7.32530493e-09 -1.86953260e-27] [-5.99704045e-11 7.32530493e-09 1.86953349e-27] [-7.32530493e-09 -5.99704045e-11 -1.52872473e-29] [ 7.32530493e-09 5.99704045e-11 1.53052776e-29] [-6.86378258e-10 -8.65411759e-10 -2.20865063e-28] [ 6.86378258e-10 8.65411759e-10 2.20836571e-28] [ 8.65411759e-10 -6.86378258e-10 -1.75258711e-28] [-8.65411759e-10 6.86378258e-10 1.75201727e-28] [ 6.86378258e-10 -8.65411759e-10 -2.20836571e-28] [-6.86378258e-10 8.65411759e-10 2.20850817e-28] [-8.65411759e-10 -6.86378258e-10 -1.75201727e-28] [ 8.65411759e-10 6.86378258e-10 1.75173235e-28] [-1.57676341e-09 -1.57676341e-09 -6.01755387e-10] [ 1.57676341e-09 1.57676341e-09 -6.01755387e-10] [ 1.57676341e-09 -1.57676341e-09 -6.01755387e-10] [-1.57676341e-09 1.57676341e-09 -6.01755387e-10] [ 1.57676341e-09 -1.57676341e-09 6.01755387e-10] [-1.57676341e-09 1.57676341e-09 6.01755387e-10] [-1.57676341e-09 -1.57676341e-09 6.01755387e-10] [ 1.57676341e-09 1.57676341e-09 6.01755387e-10]] stress = [-2.96339210e-10 -2.96339210e-10 -5.01473339e-10 -4.13012156e-26 1.10790579e-43 8.73756757e-61] energy per atom = -4.182148433110517 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0