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: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Fe__MO_681088298208_000 ==== 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 17:39:35 -113.387932 1.3652 BFGS: 1 17:39:35 -113.479862 1.3470 BFGS: 2 17:39:35 -113.697601 1.2976 BFGS: 3 17:39:35 -113.894630 1.2452 BFGS: 4 17:39:36 -114.073985 1.1907 BFGS: 5 17:39:36 -114.238313 1.1349 BFGS: 6 17:39:36 -114.389877 1.0784 BFGS: 7 17:39:36 -114.530539 1.0216 BFGS: 8 17:39:36 -114.661770 0.9650 BFGS: 9 17:39:36 -114.784679 0.9087 BFGS: 10 17:39:36 -114.900061 0.8531 BFGS: 11 17:39:36 -115.008451 0.7983 BFGS: 12 17:39:36 -115.110177 0.7442 BFGS: 13 17:39:37 -115.205402 0.6910 BFGS: 14 17:39:37 -115.294119 0.6378 BFGS: 15 17:39:37 -115.376218 0.5846 BFGS: 16 17:39:37 -115.451539 0.5315 BFGS: 17 17:39:37 -115.519890 0.4784 BFGS: 18 17:39:37 -115.581052 0.4252 BFGS: 19 17:39:37 -115.634772 0.3716 BFGS: 20 17:39:37 -115.680772 0.3174 BFGS: 21 17:39:37 -115.718793 0.2627 BFGS: 22 17:39:37 -115.748612 0.2090 BFGS: 23 17:39:37 -115.770074 0.1530 BFGS: 24 17:39:37 -115.783221 0.1469 BFGS: 25 17:39:37 -115.788581 0.1778 BFGS: 26 17:39:37 -115.791785 0.1832 BFGS: 27 17:39:37 -115.799390 0.1736 BFGS: 28 17:39:37 -115.803050 0.1504 BFGS: 29 17:39:37 -115.805297 0.1270 BFGS: 30 17:39:37 -115.807263 0.1100 BFGS: 31 17:39:38 -115.810692 0.0895 BFGS: 32 17:39:38 -115.814883 0.0943 BFGS: 33 17:39:38 -115.818975 0.1162 BFGS: 34 17:39:38 -115.822353 0.1029 BFGS: 35 17:39:38 -115.825401 0.0663 BFGS: 36 17:39:38 -115.828058 0.0504 BFGS: 37 17:39:38 -115.829608 0.0313 BFGS: 38 17:39:38 -115.830104 0.0269 BFGS: 39 17:39:38 -115.830301 0.0221 BFGS: 40 17:39:38 -115.830490 0.0146 BFGS: 41 17:39:38 -115.830629 0.0089 BFGS: 42 17:39:38 -115.830686 0.0109 BFGS: 43 17:39:38 -115.830706 0.0120 BFGS: 44 17:39:38 -115.830729 0.0123 BFGS: 45 17:39:38 -115.830766 0.0115 BFGS: 46 17:39:38 -115.830812 0.0099 BFGS: 47 17:39:38 -115.830852 0.0096 BFGS: 48 17:39:38 -115.830880 0.0097 BFGS: 49 17:39:38 -115.830905 0.0100 BFGS: 50 17:39:38 -115.830926 0.0072 BFGS: 51 17:39:38 -115.830937 0.0030 BFGS: 52 17:39:38 -115.830939 0.0010 BFGS: 53 17:39:38 -115.830940 0.0007 BFGS: 54 17:39:38 -115.830940 0.0004 BFGS: 55 17:39:38 -115.830940 0.0002 BFGS: 56 17:39:38 -115.830940 0.0001 BFGS: 57 17:39:38 -115.830940 0.0000 BFGS: 58 17:39:38 -115.830940 0.0000 BFGS: 59 17:39:38 -115.830940 0.0000 BFGS: 60 17:39:38 -115.830940 0.0000 BFGS: 61 17:39:38 -115.830940 0.0000 BFGS: 62 17:39:38 -115.830940 0.0000 Minimization converged after 62 steps. Maximum force component: 9.801502992233774e-09 eV/Angstrom Maximum stress component: 2.542352556457837e-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 = [[4.01233560e-01 4.01233560e-01 0.00000000e+00] [5.98766440e-01 5.98766440e-01 0.00000000e+00] [9.87664396e-02 9.01233560e-01 5.00000000e-01] [9.01233560e-01 9.87664396e-02 5.00000000e-01] [4.69715756e-01 1.33375060e-01 9.04836161e-34] [5.30284244e-01 8.66624940e-01 0.00000000e+00] [3.66624940e-01 9.69715756e-01 5.00000000e-01] [6.33375060e-01 3.02842437e-02 5.00000000e-01] [3.02842437e-02 6.33375060e-01 5.00000000e-01] [9.69715756e-01 3.66624940e-01 5.00000000e-01] [1.33375060e-01 4.69715756e-01 0.00000000e+00] [8.66624940e-01 5.30284244e-01 1.97418799e-33] [7.49226860e-01 5.48491761e-02 0.00000000e+00] [2.50773140e-01 9.45150824e-01 5.26450130e-33] [4.45150824e-01 2.49226860e-01 5.00000000e-01] [5.54849176e-01 7.50773140e-01 5.00000000e-01] [7.50773140e-01 5.54849176e-01 5.00000000e-01] [2.49226860e-01 4.45150824e-01 5.00000000e-01] [5.48491761e-02 7.49226860e-01 0.00000000e+00] [9.45150824e-01 2.50773140e-01 3.12579765e-33] [1.90331178e-01 1.90331178e-01 2.51967461e-01] [8.09668822e-01 8.09668822e-01 2.51967461e-01] [3.09668822e-01 6.90331178e-01 7.51967461e-01] [6.90331178e-01 3.09668822e-01 7.51967461e-01] [3.09668822e-01 6.90331178e-01 2.48032539e-01] [6.90331178e-01 3.09668822e-01 2.48032539e-01] [1.90331178e-01 1.90331178e-01 7.48032539e-01] [8.09668822e-01 8.09668822e-01 7.48032539e-01]] cellpar = Cell([[8.699250821288503, 7.590298118231225e-37, 8.85174613864103e-32], [1.8544602483146753e-36, 8.699250821288514, 1.5295419069141906e-17], [5.44426278990058e-32, 7.851852197320947e-18, 4.6826663886886255]]) forces = [[ 6.76685727e-10 6.76685727e-10 1.18977967e-27] [-6.76685727e-10 -6.76685727e-10 -1.18977967e-27] [-6.76685727e-10 6.76685727e-10 1.18977967e-27] [ 6.76685727e-10 -6.76685727e-10 -1.18977967e-27] [-3.94308229e-10 1.41571521e-09 2.48917496e-27] [ 3.94308229e-10 -1.41571521e-09 -2.48917496e-27] [-1.41571521e-09 -3.94308229e-10 -6.93290690e-28] [ 1.41571521e-09 3.94308229e-10 6.93290690e-28] [ 3.94308229e-10 1.41571521e-09 2.48917496e-27] [-3.94308229e-10 -1.41571521e-09 -2.48917496e-27] [ 1.41571521e-09 -3.94308229e-10 -6.93290690e-28] [-1.41571521e-09 3.94308229e-10 6.93290690e-28] [ 2.99694671e-09 5.05384410e-09 8.88589892e-27] [-2.99694671e-09 -5.05384410e-09 -8.88589892e-27] [-5.05384410e-09 2.99694671e-09 5.26948365e-27] [ 5.05384410e-09 -2.99694671e-09 -5.26925278e-27] [-2.99694671e-09 5.05384410e-09 8.88595663e-27] [ 2.99694671e-09 -5.05384410e-09 -8.88589892e-27] [ 5.05384410e-09 2.99694671e-09 5.26925278e-27] [-5.05384410e-09 -2.99694671e-09 -5.26948365e-27] [ 6.31328472e-10 6.31328472e-10 -9.80150299e-09] [-6.31328472e-10 -6.31328472e-10 -9.80150299e-09] [-6.31328472e-10 6.31328472e-10 -9.80150299e-09] [ 6.31328472e-10 -6.31328472e-10 -9.80150299e-09] [-6.31328472e-10 6.31328472e-10 9.80150299e-09] [ 6.31328472e-10 -6.31328472e-10 9.80150299e-09] [ 6.31328472e-10 6.31328472e-10 9.80150299e-09] [-6.31328472e-10 -6.31328472e-10 9.80150299e-09]] stress = [-1.09751333e-10 -1.09751333e-10 -2.54235256e-10 -5.62763087e-27 5.67344258e-35 4.82283840e-52] energy per atom = -4.136819283479435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0