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 16:52:25 -113.619839 1.479584 BFGS: 1 16:52:25 -113.728769 1.463742 BFGS: 2 16:52:25 -113.969526 1.423929 BFGS: 3 16:52:25 -114.190848 1.381353 BFGS: 4 16:52:25 -114.395278 1.336612 BFGS: 5 16:52:25 -114.585158 1.290224 BFGS: 6 16:52:25 -114.762601 1.242622 BFGS: 7 16:52:25 -114.929463 1.194155 BFGS: 8 16:52:26 -115.087321 1.145100 BFGS: 9 16:52:26 -115.237477 1.095662 BFGS: 10 16:52:26 -115.380965 1.045987 BFGS: 11 16:52:26 -115.518578 0.996172 BFGS: 12 16:52:26 -115.650895 0.946272 BFGS: 13 16:52:26 -115.778309 0.896311 BFGS: 14 16:52:26 -115.901052 0.846287 BFGS: 15 16:52:26 -116.019228 0.796177 BFGS: 16 16:52:26 -116.132825 0.745945 BFGS: 17 16:52:26 -116.241738 0.695543 BFGS: 18 16:52:26 -116.345783 0.644915 BFGS: 19 16:52:26 -116.444708 0.593999 BFGS: 20 16:52:26 -116.538202 0.542731 BFGS: 21 16:52:26 -116.625905 0.491045 BFGS: 22 16:52:26 -116.707408 0.440706 BFGS: 23 16:52:26 -116.782262 0.411846 BFGS: 24 16:52:26 -116.849971 0.378154 BFGS: 25 16:52:26 -116.909998 0.339511 BFGS: 26 16:52:26 -116.961752 0.295652 BFGS: 27 16:52:26 -117.004582 0.246086 BFGS: 28 16:52:26 -117.037753 0.189889 BFGS: 29 16:52:26 -117.060409 0.144639 BFGS: 30 16:52:26 -117.071507 0.177211 BFGS: 31 16:52:26 -117.074009 0.176709 BFGS: 32 16:52:26 -117.080851 0.144333 BFGS: 33 16:52:26 -117.082227 0.121327 BFGS: 34 16:52:26 -117.083092 0.103858 BFGS: 35 16:52:26 -117.084287 0.086108 BFGS: 36 16:52:26 -117.086585 0.081162 BFGS: 37 16:52:26 -117.089503 0.068193 BFGS: 38 16:52:26 -117.092270 0.069453 BFGS: 39 16:52:26 -117.094440 0.066416 BFGS: 40 16:52:26 -117.096427 0.049737 BFGS: 41 16:52:26 -117.098178 0.038736 BFGS: 42 16:52:26 -117.099187 0.027683 BFGS: 43 16:52:26 -117.099535 0.024693 BFGS: 44 16:52:26 -117.099690 0.020775 BFGS: 45 16:52:26 -117.099867 0.014466 BFGS: 46 16:52:26 -117.100029 0.006742 BFGS: 47 16:52:26 -117.100099 0.004309 BFGS: 48 16:52:26 -117.100113 0.003436 BFGS: 49 16:52:26 -117.100116 0.003753 BFGS: 50 16:52:26 -117.100121 0.004211 BFGS: 51 16:52:26 -117.100129 0.004085 BFGS: 52 16:52:26 -117.100138 0.004751 BFGS: 53 16:52:26 -117.100146 0.004321 BFGS: 54 16:52:26 -117.100151 0.003137 BFGS: 55 16:52:26 -117.100154 0.002172 BFGS: 56 16:52:26 -117.100155 0.000937 BFGS: 57 16:52:26 -117.100156 0.000742 BFGS: 58 16:52:26 -117.100156 0.000649 BFGS: 59 16:52:26 -117.100156 0.000466 BFGS: 60 16:52:26 -117.100156 0.000236 BFGS: 61 16:52:26 -117.100156 0.000151 BFGS: 62 16:52:26 -117.100156 0.000076 BFGS: 63 16:52:26 -117.100156 0.000019 BFGS: 64 16:52:26 -117.100156 0.000006 BFGS: 65 16:52:26 -117.100156 0.000001 BFGS: 66 16:52:26 -117.100156 0.000000 BFGS: 67 16:52:26 -117.100156 0.000000 Minimization converged after 67 steps. Maximum force component: 7.325308165606617e-09 eV/Angstrom Maximum stress component: 5.014731149577461e-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 6.66537700e-33] [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 9.33152780e-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 6.66537700e-33] [8.67327746e-01 5.31355454e-01 0.00000000e+00] [7.50726375e-01 5.77425500e-02 3.04107826e-33] [2.49273625e-01 9.42257450e-01 0.00000000e+00] [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 5.33230160e-33] [9.42257450e-01 2.49273625e-01 3.33268850e-34] [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([[8.627163865778444, 3.7598768553526256e-36, 7.507739698912112e-32], [6.811136232829231e-36, 8.627163865778446, -2.3301621667606103e-17], [1.8866813890013083e-31, -1.209206859575905e-17, 4.6231262111915195]]) forces = [[ 5.66982363e-09 5.66982363e-09 -1.53139792e-26] [-5.66982363e-09 -5.66982363e-09 1.53139507e-26] [-5.66982363e-09 5.66982363e-09 -1.53139578e-26] [ 5.66982363e-09 -5.66982363e-09 1.53139792e-26] [-5.99687327e-11 -7.32530817e-09 1.97853619e-26] [ 5.99687327e-11 7.32530817e-09 -1.97853299e-26] [ 7.32530817e-09 -5.99687327e-11 1.61980251e-28] [-7.32530817e-09 5.99687327e-11 -1.61948198e-28] [ 5.99687327e-11 -7.32530817e-09 1.97853334e-26] [-5.99687327e-11 7.32530817e-09 -1.97853619e-26] [-7.32530817e-09 -5.99687327e-11 1.61944636e-28] [ 7.32530817e-09 5.99687327e-11 -1.61973128e-28] [-6.86380788e-10 -8.65415892e-10 2.33745342e-27] [ 6.86380788e-10 8.65415892e-10 -2.33745342e-27] [ 8.65415892e-10 -6.86380788e-10 1.85388683e-27] [-8.65415892e-10 6.86380788e-10 -1.85385833e-27] [ 6.86380788e-10 -8.65415892e-10 2.33745342e-27] [-6.86380788e-10 8.65415892e-10 -2.33745342e-27] [-8.65415892e-10 -6.86380788e-10 1.85386279e-27] [ 8.65415892e-10 6.86380788e-10 -1.85388683e-27] [-1.57676483e-09 -1.57676483e-09 -6.01756950e-10] [ 1.57676483e-09 1.57676483e-09 -6.01756950e-10] [ 1.57676483e-09 -1.57676483e-09 -6.01756950e-10] [-1.57676483e-09 1.57676483e-09 -6.01756950e-10] [ 1.57676483e-09 -1.57676483e-09 6.01756950e-10] [-1.57676483e-09 1.57676483e-09 6.01756950e-10] [-1.57676483e-09 -1.57676483e-09 6.01756950e-10] [ 1.57676483e-09 1.57676483e-09 6.01756950e-10]] stress = [-2.96338796e-10 -2.96338796e-10 -5.01473115e-10 -3.21054217e-26 3.18698950e-34 5.94217252e-50] energy per atom = -4.182148433110518 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0