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 17:40:33 -113.619839 1.4796 BFGS: 1 17:40:34 -113.728769 1.4637 BFGS: 2 17:40:34 -113.969526 1.4239 BFGS: 3 17:40:34 -114.190848 1.3814 BFGS: 4 17:40:35 -114.395278 1.3366 BFGS: 5 17:40:35 -114.585158 1.2902 BFGS: 6 17:40:35 -114.762601 1.2426 BFGS: 7 17:40:35 -114.929463 1.1942 BFGS: 8 17:40:35 -115.087321 1.1451 BFGS: 9 17:40:35 -115.237477 1.0957 BFGS: 10 17:40:35 -115.380965 1.0460 BFGS: 11 17:40:35 -115.518578 0.9962 BFGS: 12 17:40:35 -115.650895 0.9463 BFGS: 13 17:40:35 -115.778309 0.8963 BFGS: 14 17:40:35 -115.901052 0.8463 BFGS: 15 17:40:35 -116.019228 0.7962 BFGS: 16 17:40:35 -116.132825 0.7459 BFGS: 17 17:40:35 -116.241738 0.6955 BFGS: 18 17:40:35 -116.345783 0.6449 BFGS: 19 17:40:35 -116.444708 0.5940 BFGS: 20 17:40:35 -116.538202 0.5427 BFGS: 21 17:40:35 -116.625905 0.4910 BFGS: 22 17:40:35 -116.707408 0.4407 BFGS: 23 17:40:35 -116.782262 0.4118 BFGS: 24 17:40:35 -116.849971 0.3782 BFGS: 25 17:40:35 -116.909998 0.3395 BFGS: 26 17:40:35 -116.961752 0.2957 BFGS: 27 17:40:35 -117.004582 0.2461 BFGS: 28 17:40:35 -117.037753 0.1899 BFGS: 29 17:40:35 -117.060409 0.1446 BFGS: 30 17:40:35 -117.071507 0.1772 BFGS: 31 17:40:35 -117.074009 0.1767 BFGS: 32 17:40:36 -117.080851 0.1443 BFGS: 33 17:40:36 -117.082227 0.1213 BFGS: 34 17:40:36 -117.083092 0.1039 BFGS: 35 17:40:36 -117.084287 0.0861 BFGS: 36 17:40:36 -117.086585 0.0812 BFGS: 37 17:40:36 -117.089503 0.0682 BFGS: 38 17:40:36 -117.092270 0.0695 BFGS: 39 17:40:36 -117.094440 0.0664 BFGS: 40 17:40:36 -117.096427 0.0497 BFGS: 41 17:40:36 -117.098178 0.0387 BFGS: 42 17:40:36 -117.099187 0.0277 BFGS: 43 17:40:36 -117.099535 0.0247 BFGS: 44 17:40:36 -117.099690 0.0208 BFGS: 45 17:40:36 -117.099867 0.0145 BFGS: 46 17:40:36 -117.100029 0.0067 BFGS: 47 17:40:36 -117.100099 0.0043 BFGS: 48 17:40:36 -117.100113 0.0034 BFGS: 49 17:40:36 -117.100116 0.0038 BFGS: 50 17:40:36 -117.100121 0.0042 BFGS: 51 17:40:36 -117.100129 0.0041 BFGS: 52 17:40:36 -117.100138 0.0048 BFGS: 53 17:40:36 -117.100146 0.0043 BFGS: 54 17:40:36 -117.100151 0.0031 BFGS: 55 17:40:36 -117.100154 0.0022 BFGS: 56 17:40:36 -117.100155 0.0009 BFGS: 57 17:40:36 -117.100156 0.0007 BFGS: 58 17:40:36 -117.100156 0.0006 BFGS: 59 17:40:36 -117.100156 0.0005 BFGS: 60 17:40:36 -117.100156 0.0002 BFGS: 61 17:40:36 -117.100156 0.0002 BFGS: 62 17:40:37 -117.100156 0.0001 BFGS: 63 17:40:37 -117.100156 0.0000 BFGS: 64 17:40:37 -117.100156 0.0000 BFGS: 65 17:40:37 -117.100156 0.0000 BFGS: 66 17:40:37 -117.100156 0.0000 BFGS: 67 17:40:37 -117.100156 0.0000 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