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 16:52:12 -113.387929 1.365251 BFGS: 1 16:52:12 -113.479865 1.347053 BFGS: 2 16:52:12 -113.697595 1.297633 BFGS: 3 16:52:12 -113.894625 1.245148 BFGS: 4 16:52:12 -114.073985 1.190707 BFGS: 5 16:52:12 -114.238315 1.134922 BFGS: 6 16:52:12 -114.389884 1.078387 BFGS: 7 16:52:12 -114.530547 1.021655 BFGS: 8 16:52:12 -114.661775 0.964854 BFGS: 9 16:52:12 -114.784689 0.908836 BFGS: 10 16:52:12 -114.900066 0.853057 BFGS: 11 16:52:12 -115.008460 0.798180 BFGS: 12 16:52:12 -115.110187 0.744304 BFGS: 13 16:52:12 -115.205408 0.690940 BFGS: 14 16:52:12 -115.294133 0.637904 BFGS: 15 16:52:12 -115.376219 0.584599 BFGS: 16 16:52:12 -115.451543 0.531520 BFGS: 17 16:52:12 -115.519891 0.478378 BFGS: 18 16:52:12 -115.581058 0.425233 BFGS: 19 16:52:12 -115.634773 0.371683 BFGS: 20 16:52:12 -115.680777 0.317453 BFGS: 21 16:52:12 -115.718800 0.262668 BFGS: 22 16:52:12 -115.748619 0.208901 BFGS: 23 16:52:12 -115.770079 0.153048 BFGS: 24 16:52:12 -115.783229 0.146992 BFGS: 25 16:52:12 -115.788585 0.177855 BFGS: 26 16:52:12 -115.791789 0.183182 BFGS: 27 16:52:12 -115.799387 0.173550 BFGS: 28 16:52:12 -115.803048 0.150415 BFGS: 29 16:52:13 -115.805295 0.126945 BFGS: 30 16:52:13 -115.807259 0.109991 BFGS: 31 16:52:13 -115.810697 0.089478 BFGS: 32 16:52:13 -115.814887 0.094419 BFGS: 33 16:52:13 -115.818956 0.116019 BFGS: 34 16:52:13 -115.822344 0.102793 BFGS: 35 16:52:13 -115.825399 0.066360 BFGS: 36 16:52:13 -115.828064 0.050382 BFGS: 37 16:52:13 -115.829613 0.031300 BFGS: 38 16:52:13 -115.830106 0.026977 BFGS: 39 16:52:13 -115.830301 0.022186 BFGS: 40 16:52:13 -115.830496 0.014451 BFGS: 41 16:52:13 -115.830633 0.008851 BFGS: 42 16:52:13 -115.830689 0.010916 BFGS: 43 16:52:13 -115.830710 0.011946 BFGS: 44 16:52:13 -115.830732 0.012256 BFGS: 45 16:52:13 -115.830769 0.011402 BFGS: 46 16:52:13 -115.830815 0.009930 BFGS: 47 16:52:13 -115.830853 0.009442 BFGS: 48 16:52:13 -115.830881 0.009644 BFGS: 49 16:52:13 -115.830906 0.009989 BFGS: 50 16:52:13 -115.830927 0.007113 BFGS: 51 16:52:13 -115.830938 0.002926 BFGS: 52 16:52:13 -115.830940 0.001036 BFGS: 53 16:52:13 -115.830940 0.000690 BFGS: 54 16:52:13 -115.830940 0.000373 BFGS: 55 16:52:13 -115.830940 0.000225 BFGS: 56 16:52:13 -115.830940 0.000083 BFGS: 57 16:52:13 -115.830940 0.000032 BFGS: 58 16:52:13 -115.830940 0.000012 BFGS: 59 16:52:13 -115.830940 0.000002 BFGS: 60 16:52:13 -115.830940 0.000001 BFGS: 61 16:52:13 -115.830940 0.000000 BFGS: 62 16:52:13 -115.830940 0.000000 Minimization converged after 62 steps. Maximum force component: 9.624706177000916e-09 eV/Angstrom Maximum stress component: 2.5930446138580384e-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 1.52177234e-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 5.34676767e-34] [5.30282648e-01 8.66624163e-01 0.00000000e+00] [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 7.23870085e-33] [7.49228263e-01 5.48465243e-02 4.38537772e-33] [2.50771737e-01 9.45153476e-01 0.00000000e+00] [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 1.64515928e-34] [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([[8.699230014890341, -1.6912297255988174e-36, -2.9482517303151076e-31], [6.91685800022072e-38, 8.69923001489035, 3.421675750660321e-18], [6.36549007928669e-32, 1.8692473624018715e-18, 4.682658908786069]]) forces = [[ 1.32807884e-09 1.32807884e-09 5.22370805e-28] [-1.32807884e-09 -1.32807884e-09 -5.22369453e-28] [-1.32807884e-09 1.32807884e-09 5.22374413e-28] [ 1.32807884e-09 -1.32807884e-09 -5.22374413e-28] [-9.61133625e-11 6.69597309e-10 2.63373295e-28] [ 9.61133625e-11 -6.69597309e-10 -2.63373295e-28] [-6.69597309e-10 -9.61133625e-11 -3.77754938e-29] [ 6.69597309e-10 9.61133625e-11 3.78043529e-29] [ 9.61133625e-11 6.69597309e-10 2.63358865e-28] [-9.61133625e-11 -6.69597309e-10 -2.63373295e-28] [ 6.69597309e-10 -9.61133625e-11 -3.78043529e-29] [-6.69597309e-10 9.61133625e-11 3.77899234e-29] [ 3.31503935e-09 5.13320204e-09 2.01904685e-27] [-3.31503935e-09 -5.13320204e-09 -2.01905406e-27] [-5.13320204e-09 3.31503935e-09 1.30390733e-27] [ 5.13320204e-09 -3.31503935e-09 -1.30390733e-27] [-3.31503935e-09 5.13320204e-09 2.01904685e-27] [ 3.31503935e-09 -5.13320204e-09 -2.01904685e-27] [ 5.13320204e-09 3.31503935e-09 1.30390733e-27] [-5.13320204e-09 -3.31503935e-09 -1.30390733e-27] [ 1.69506468e-10 1.69506468e-10 -9.62470618e-09] [-1.69506468e-10 -1.69506468e-10 -9.62470618e-09] [-1.69506468e-10 1.69506468e-10 -9.62470618e-09] [ 1.69506468e-10 -1.69506468e-10 -9.62470618e-09] [-1.69506468e-10 1.69506468e-10 9.62470618e-09] [ 1.69506468e-10 -1.69506468e-10 9.62470618e-09] [ 1.69506468e-10 1.69506468e-10 9.62470618e-09] [-1.69506468e-10 -1.69506468e-10 9.62470618e-09]] stress = [-9.97823868e-11 -9.97823868e-11 -2.59304461e-10 -6.35615660e-26 1.51292405e-34 3.61658817e-50] energy per atom = -4.136819060862137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0