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 14:16:49 -113.387929 1.3653 BFGS: 1 14:16:49 -113.479865 1.3471 BFGS: 2 14:16:49 -113.697595 1.2976 BFGS: 3 14:16:49 -113.894625 1.2451 BFGS: 4 14:16:49 -114.073985 1.1907 BFGS: 5 14:16:49 -114.238315 1.1349 BFGS: 6 14:16:49 -114.389884 1.0784 BFGS: 7 14:16:49 -114.530547 1.0217 BFGS: 8 14:16:49 -114.661775 0.9649 BFGS: 9 14:16:49 -114.784689 0.9088 BFGS: 10 14:16:49 -114.900066 0.8531 BFGS: 11 14:16:49 -115.008460 0.7982 BFGS: 12 14:16:49 -115.110187 0.7443 BFGS: 13 14:16:50 -115.205408 0.6909 BFGS: 14 14:16:50 -115.294133 0.6379 BFGS: 15 14:16:50 -115.376219 0.5846 BFGS: 16 14:16:50 -115.451543 0.5315 BFGS: 17 14:16:50 -115.519891 0.4784 BFGS: 18 14:16:50 -115.581058 0.4252 BFGS: 19 14:16:50 -115.634773 0.3717 BFGS: 20 14:16:50 -115.680777 0.3175 BFGS: 21 14:16:50 -115.718800 0.2627 BFGS: 22 14:16:50 -115.748619 0.2089 BFGS: 23 14:16:50 -115.770079 0.1530 BFGS: 24 14:16:50 -115.783229 0.1470 BFGS: 25 14:16:50 -115.788585 0.1779 BFGS: 26 14:16:50 -115.791789 0.1832 BFGS: 27 14:16:50 -115.799387 0.1735 BFGS: 28 14:16:50 -115.803048 0.1504 BFGS: 29 14:16:50 -115.805295 0.1269 BFGS: 30 14:16:50 -115.807259 0.1100 BFGS: 31 14:16:50 -115.810697 0.0895 BFGS: 32 14:16:50 -115.814887 0.0944 BFGS: 33 14:16:50 -115.818956 0.1160 BFGS: 34 14:16:50 -115.822344 0.1028 BFGS: 35 14:16:50 -115.825399 0.0664 BFGS: 36 14:16:50 -115.828064 0.0504 BFGS: 37 14:16:50 -115.829613 0.0313 BFGS: 38 14:16:50 -115.830106 0.0270 BFGS: 39 14:16:50 -115.830301 0.0222 BFGS: 40 14:16:50 -115.830496 0.0145 BFGS: 41 14:16:50 -115.830633 0.0089 BFGS: 42 14:16:50 -115.830689 0.0109 BFGS: 43 14:16:50 -115.830710 0.0119 BFGS: 44 14:16:50 -115.830732 0.0123 BFGS: 45 14:16:50 -115.830769 0.0114 BFGS: 46 14:16:50 -115.830815 0.0099 BFGS: 47 14:16:50 -115.830853 0.0094 BFGS: 48 14:16:50 -115.830881 0.0096 BFGS: 49 14:16:50 -115.830906 0.0100 BFGS: 50 14:16:50 -115.830927 0.0071 BFGS: 51 14:16:50 -115.830938 0.0029 BFGS: 52 14:16:50 -115.830940 0.0010 BFGS: 53 14:16:50 -115.830940 0.0007 BFGS: 54 14:16:50 -115.830940 0.0004 BFGS: 55 14:16:50 -115.830940 0.0002 BFGS: 56 14:16:50 -115.830940 0.0001 BFGS: 57 14:16:50 -115.830940 0.0000 BFGS: 58 14:16:50 -115.830940 0.0000 BFGS: 59 14:16:50 -115.830940 0.0000 BFGS: 60 14:16:50 -115.830940 0.0000 BFGS: 61 14:16:50 -115.830940 0.0000 BFGS: 62 14:16:50 -115.830940 0.0000 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 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0