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_2004_Fe__MO_650279905230_005 ==== 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 10:58:23 -113.387929 1.365251 BFGS: 1 10:58:24 -113.479865 1.347053 BFGS: 2 10:58:24 -113.697595 1.297633 BFGS: 3 10:58:24 -113.894625 1.245148 BFGS: 4 10:58:24 -114.073985 1.190707 BFGS: 5 10:58:24 -114.238315 1.134922 BFGS: 6 10:58:24 -114.389884 1.078387 BFGS: 7 10:58:25 -114.530547 1.021655 BFGS: 8 10:58:25 -114.661775 0.964854 BFGS: 9 10:58:25 -114.784689 0.908836 BFGS: 10 10:58:25 -114.900066 0.853057 BFGS: 11 10:58:25 -115.008460 0.798180 BFGS: 12 10:58:26 -115.110187 0.744304 BFGS: 13 10:58:26 -115.205408 0.690940 BFGS: 14 10:58:26 -115.294133 0.637904 BFGS: 15 10:58:26 -115.376219 0.584599 BFGS: 16 10:58:26 -115.451543 0.531520 BFGS: 17 10:58:26 -115.519891 0.478378 BFGS: 18 10:58:26 -115.581058 0.425233 BFGS: 19 10:58:27 -115.634773 0.371683 BFGS: 20 10:58:27 -115.680777 0.317453 BFGS: 21 10:58:27 -115.718800 0.262668 BFGS: 22 10:58:27 -115.748619 0.208901 BFGS: 23 10:58:27 -115.770079 0.153048 BFGS: 24 10:58:27 -115.783229 0.146992 BFGS: 25 10:58:28 -115.788585 0.177855 BFGS: 26 10:58:28 -115.791789 0.183182 BFGS: 27 10:58:28 -115.799387 0.173550 BFGS: 28 10:58:28 -115.803048 0.150415 BFGS: 29 10:58:28 -115.805295 0.126945 BFGS: 30 10:58:28 -115.807259 0.109991 BFGS: 31 10:58:29 -115.810697 0.089478 BFGS: 32 10:58:29 -115.814887 0.094419 BFGS: 33 10:58:29 -115.818956 0.116019 BFGS: 34 10:58:29 -115.822344 0.102793 BFGS: 35 10:58:29 -115.825399 0.066360 BFGS: 36 10:58:29 -115.828064 0.050382 BFGS: 37 10:58:30 -115.829613 0.031300 BFGS: 38 10:58:30 -115.830106 0.026977 BFGS: 39 10:58:30 -115.830301 0.022186 BFGS: 40 10:58:30 -115.830496 0.014451 BFGS: 41 10:58:30 -115.830633 0.008851 BFGS: 42 10:58:30 -115.830689 0.010916 BFGS: 43 10:58:31 -115.830710 0.011946 BFGS: 44 10:58:31 -115.830732 0.012256 BFGS: 45 10:58:31 -115.830769 0.011402 BFGS: 46 10:58:31 -115.830815 0.009930 BFGS: 47 10:58:31 -115.830853 0.009442 BFGS: 48 10:58:32 -115.830881 0.009644 BFGS: 49 10:58:32 -115.830906 0.009989 BFGS: 50 10:58:32 -115.830927 0.007113 BFGS: 51 10:58:32 -115.830938 0.002926 BFGS: 52 10:58:32 -115.830940 0.001036 BFGS: 53 10:58:33 -115.830940 0.000690 BFGS: 54 10:58:33 -115.830940 0.000373 BFGS: 55 10:58:33 -115.830940 0.000225 BFGS: 56 10:58:33 -115.830940 0.000083 BFGS: 57 10:58:33 -115.830940 0.000032 BFGS: 58 10:58:34 -115.830940 0.000012 BFGS: 59 10:58:34 -115.830940 0.000002 BFGS: 60 10:58:34 -115.830940 0.000001 BFGS: 61 10:58:34 -115.830940 0.000000 BFGS: 62 10:58:34 -115.830940 0.000000 Minimization converged after 62 steps. Maximum force component: 9.624705346648626e-09 eV/Angstrom Maximum stress component: 2.593061629314775e-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 = [[4.01233788e-01 4.01233788e-01 1.48064336e-33] [5.98766212e-01 5.98766212e-01 0.00000000e+00] [9.87662120e-02 9.01233788e-01 5.00000000e-01] [9.01233788e-01 9.87662120e-02 5.00000000e-01] [4.69717352e-01 1.33375837e-01 0.00000000e+00] [5.30282648e-01 8.66624163e-01 5.26450971e-33] [3.66624163e-01 9.69717352e-01 5.00000000e-01] [6.33375837e-01 3.02826478e-02 5.00000000e-01] [3.02826478e-02 6.33375837e-01 5.00000000e-01] [9.69717352e-01 3.66624163e-01 5.00000000e-01] [1.33375837e-01 4.69717352e-01 0.00000000e+00] [8.66624163e-01 5.30282648e-01 5.26450971e-33] [7.49228263e-01 5.48465243e-02 0.00000000e+00] [2.50771737e-01 9.45153476e-01 9.87095570e-34] [4.45153476e-01 2.49228263e-01 5.00000000e-01] [5.54846524e-01 7.50771737e-01 5.00000000e-01] [7.50771737e-01 5.54846524e-01 5.00000000e-01] [2.49228263e-01 4.45153476e-01 5.00000000e-01] [5.48465243e-02 7.49228263e-01 3.94838228e-33] [9.45153476e-01 2.50771737e-01 0.00000000e+00] [1.90332537e-01 1.90332537e-01 2.51966698e-01] [8.09667463e-01 8.09667463e-01 2.51966698e-01] [3.09667463e-01 6.90332537e-01 7.51966698e-01] [6.90332537e-01 3.09667463e-01 7.51966698e-01] [3.09667463e-01 6.90332537e-01 2.48033302e-01] [6.90332537e-01 3.09667463e-01 2.48033302e-01] [1.90332537e-01 1.90332537e-01 7.48033302e-01] [8.09667463e-01 8.09667463e-01 7.48033302e-01]] cellpar = Cell([[8.699230014890347, 8.327651155640469e-36, -2.629208606846785e-31], [6.031411137747256e-36, 8.699230014890345, 1.3346362133525874e-17], [-6.223073501519506e-32, 6.8184809877288376e-18, 4.682658908786064]]) forces = [[ 1.32807262e-09 1.32807262e-09 2.03755840e-27] [-1.32807262e-09 -1.32807262e-09 -2.03755840e-27] [-1.32807262e-09 1.32807262e-09 2.03755840e-27] [ 1.32807262e-09 -1.32807262e-09 -2.03755840e-27] [-9.61132183e-11 6.69601692e-10 1.02730318e-27] [ 9.61132183e-11 -6.69601692e-10 -1.02730318e-27] [-6.69601692e-10 -9.61132183e-11 -1.47442508e-28] [ 6.69601692e-10 9.61132183e-11 1.47456938e-28] [ 9.61132183e-11 6.69601692e-10 1.02730318e-27] [-9.61132183e-11 -6.69601692e-10 -1.02730318e-27] [ 6.69601692e-10 -9.61132183e-11 -1.47456938e-28] [-6.69601692e-10 9.61132183e-11 1.47442508e-28] [ 3.31504807e-09 5.13321401e-09 7.87537896e-27] [-3.31504807e-09 -5.13321401e-09 -7.87537896e-27] [-5.13321401e-09 3.31504807e-09 5.08594805e-27] [ 5.13321401e-09 -3.31504807e-09 -5.08594805e-27] [-3.31504807e-09 5.13321401e-09 7.87537896e-27] [ 3.31504807e-09 -5.13321401e-09 -7.87537896e-27] [ 5.13321401e-09 3.31504807e-09 5.08594805e-27] [-5.13321401e-09 -3.31504807e-09 -5.08594805e-27] [ 1.69508005e-10 1.69508005e-10 -9.62470535e-09] [-1.69508005e-10 -1.69508005e-10 -9.62470535e-09] [-1.69508005e-10 1.69508005e-10 -9.62470535e-09] [ 1.69508005e-10 -1.69508005e-10 -9.62470535e-09] [-1.69508005e-10 1.69508005e-10 9.62470535e-09] [ 1.69508005e-10 -1.69508005e-10 9.62470535e-09] [ 1.69508005e-10 1.69508005e-10 9.62470535e-09] [-1.69508005e-10 -1.69508005e-10 9.62470535e-09]] stress = [-9.97828589e-11 -9.97828589e-11 -2.59306163e-10 3.25319268e-26 1.51292404e-34 -3.74519913e-50] energy per atom = -4.136819060862135 ===============================================