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_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_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 16:52:13 -108.403319 1.274072 BFGS: 1 16:52:13 -108.549813 1.272128 BFGS: 2 16:52:13 -108.884940 1.253286 BFGS: 3 16:52:13 -109.146870 1.223937 BFGS: 4 16:52:13 -109.353351 1.187439 BFGS: 5 16:52:13 -109.519570 1.145449 BFGS: 6 16:52:13 -109.658378 1.099275 BFGS: 7 16:52:13 -109.780730 1.052622 BFGS: 8 16:52:13 -109.894950 1.007187 BFGS: 9 16:52:13 -110.005685 0.963028 BFGS: 10 16:52:13 -110.115188 0.919792 BFGS: 11 16:52:13 -110.224344 0.877519 BFGS: 12 16:52:13 -110.333269 0.836066 BFGS: 13 16:52:13 -110.441666 0.801098 BFGS: 14 16:52:13 -110.549018 0.783469 BFGS: 15 16:52:13 -110.654704 0.757259 BFGS: 16 16:52:13 -110.758059 0.723627 BFGS: 17 16:52:13 -110.858405 0.683563 BFGS: 18 16:52:13 -110.955104 0.638092 BFGS: 19 16:52:13 -111.047580 0.587959 BFGS: 20 16:52:13 -111.135281 0.533757 BFGS: 21 16:52:13 -111.217684 0.476832 BFGS: 22 16:52:13 -111.294401 0.418630 BFGS: 23 16:52:13 -111.365079 0.361698 BFGS: 24 16:52:13 -111.429330 0.314631 BFGS: 25 16:52:13 -111.486721 0.266988 BFGS: 26 16:52:13 -111.536762 0.239752 BFGS: 27 16:52:13 -111.578886 0.211598 BFGS: 28 16:52:13 -111.612424 0.178755 BFGS: 29 16:52:13 -111.636398 0.137376 BFGS: 30 16:52:13 -111.649279 0.099949 BFGS: 31 16:52:13 -111.652591 0.109164 BFGS: 32 16:52:13 -111.660674 0.103194 BFGS: 33 16:52:13 -111.662976 0.075941 BFGS: 34 16:52:13 -111.664133 0.056076 BFGS: 35 16:52:14 -111.665113 0.058999 BFGS: 36 16:52:14 -111.666459 0.052339 BFGS: 37 16:52:14 -111.667409 0.047241 BFGS: 38 16:52:14 -111.668036 0.049305 BFGS: 39 16:52:14 -111.668674 0.054728 BFGS: 40 16:52:14 -111.669703 0.059060 BFGS: 41 16:52:14 -111.671015 0.055368 BFGS: 42 16:52:14 -111.672076 0.043159 BFGS: 43 16:52:14 -111.672629 0.031746 BFGS: 44 16:52:14 -111.672973 0.025113 BFGS: 45 16:52:14 -111.673294 0.022173 BFGS: 46 16:52:14 -111.673527 0.023611 BFGS: 47 16:52:14 -111.673638 0.026669 BFGS: 48 16:52:14 -111.673704 0.028569 BFGS: 49 16:52:14 -111.673795 0.029389 BFGS: 50 16:52:14 -111.673933 0.027824 BFGS: 51 16:52:14 -111.674083 0.022904 BFGS: 52 16:52:14 -111.674193 0.016846 BFGS: 53 16:52:14 -111.674274 0.013555 BFGS: 54 16:52:14 -111.674374 0.014459 BFGS: 55 16:52:14 -111.674514 0.014199 BFGS: 56 16:52:14 -111.674649 0.010690 BFGS: 57 16:52:14 -111.674721 0.010342 BFGS: 58 16:52:14 -111.674745 0.006182 BFGS: 59 16:52:14 -111.674752 0.002492 BFGS: 60 16:52:14 -111.674755 0.001058 BFGS: 61 16:52:14 -111.674756 0.000483 BFGS: 62 16:52:14 -111.674756 0.000421 BFGS: 63 16:52:14 -111.674756 0.000294 BFGS: 64 16:52:14 -111.674756 0.000126 BFGS: 65 16:52:14 -111.674756 0.000050 BFGS: 66 16:52:14 -111.674756 0.000008 BFGS: 67 16:52:14 -111.674756 0.000001 BFGS: 68 16:52:14 -111.674756 0.000000 BFGS: 69 16:52:14 -111.674756 0.000000 Minimization converged after 69 steps. Maximum force component: 2.5983498257728756e-09 eV/Angstrom Maximum stress component: 2.1680328599180167e-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 = [[4.02365070e-01 4.02365070e-01 2.08946595e-33] [5.97634930e-01 5.97634930e-01 0.00000000e+00] [9.76349296e-02 9.02365070e-01 5.00000000e-01] [9.02365070e-01 9.76349296e-02 5.00000000e-01] [4.68322947e-01 1.32324623e-01 0.00000000e+00] [5.31677053e-01 8.67675377e-01 0.00000000e+00] [3.67675377e-01 9.68322947e-01 5.00000000e-01] [6.32324623e-01 3.16770534e-02 5.00000000e-01] [3.16770534e-02 6.32324623e-01 5.00000000e-01] [9.68322947e-01 3.67675377e-01 5.00000000e-01] [1.32324623e-01 4.68322947e-01 1.54620480e-33] [8.67675377e-01 5.31677053e-01 0.00000000e+00] [7.51789792e-01 5.74268011e-02 5.38037483e-34] [2.48210208e-01 9.42573199e-01 0.00000000e+00] [4.42573199e-01 2.51789792e-01 5.00000000e-01] [5.57426801e-01 7.48210208e-01 5.00000000e-01] [7.48210208e-01 5.57426801e-01 5.00000000e-01] [2.51789792e-01 4.42573199e-01 5.00000000e-01] [5.74268011e-02 7.51789792e-01 5.01471828e-34] [9.42573199e-01 2.48210208e-01 0.00000000e+00] [1.85629400e-01 1.85629400e-01 2.52344218e-01] [8.14370600e-01 8.14370600e-01 2.52344218e-01] [3.14370600e-01 6.85629400e-01 7.52344218e-01] [6.85629400e-01 3.14370600e-01 7.52344218e-01] [3.14370600e-01 6.85629400e-01 2.47655782e-01] [6.85629400e-01 3.14370600e-01 2.47655782e-01] [1.85629400e-01 1.85629400e-01 7.47655782e-01] [8.14370600e-01 8.14370600e-01 7.47655782e-01]] cellpar = Cell([[8.634721755653276, 1.0381034553313311e-35, 9.842963877676826e-32], [6.58229430013465e-36, 8.634721755653263, 2.901684629856854e-18], [-4.810047552270315e-32, 1.586127579366071e-18, 4.608665536587575]]) forces = [[ 2.59834983e-09 2.59834983e-09 8.73199765e-28] [-2.59834983e-09 -2.59834983e-09 -8.73171362e-28] [-2.59834983e-09 2.59834983e-09 8.73171362e-28] [ 2.59834983e-09 -2.59834983e-09 -8.73199765e-28] [ 5.83476510e-10 2.13306511e-09 7.16813168e-28] [-5.83476510e-10 -2.13306511e-09 -7.16813168e-28] [-2.13306511e-09 5.83476510e-10 1.96076361e-28] [ 2.13306511e-09 -5.83476510e-10 -1.96076361e-28] [-5.83476510e-10 2.13306511e-09 7.16813168e-28] [ 5.83476510e-10 -2.13306511e-09 -7.16813168e-28] [ 2.13306511e-09 5.83476510e-10 1.96076361e-28] [-2.13306511e-09 -5.83476510e-10 -1.96076361e-28] [ 7.12531906e-11 -8.52232147e-10 -2.86448075e-28] [-7.12531906e-11 8.52232147e-10 2.86391269e-28] [ 8.52232147e-10 7.12531906e-11 2.40013285e-29] [-8.52232147e-10 -7.12531906e-11 -2.38309100e-29] [-7.12531906e-11 -8.52232147e-10 -2.86391269e-28] [ 7.12531906e-11 8.52232147e-10 2.86448075e-28] [-8.52232147e-10 7.12531906e-11 2.38309100e-29] [ 8.52232147e-10 -7.12531906e-11 -2.40013285e-29] [-1.28735453e-09 -1.28735453e-09 -5.58986080e-10] [ 1.28735453e-09 1.28735453e-09 -5.58986080e-10] [ 1.28735453e-09 -1.28735453e-09 -5.58986080e-10] [-1.28735453e-09 1.28735453e-09 -5.58986080e-10] [ 1.28735453e-09 -1.28735453e-09 5.58986080e-10] [-1.28735453e-09 1.28735453e-09 5.58986080e-10] [-1.28735453e-09 -1.28735453e-09 5.58986080e-10] [ 1.28735453e-09 1.28735453e-09 5.58986080e-10]] stress = [-1.43334866e-10 -1.43334866e-10 -2.16803286e-10 -4.66977402e-26 -9.67936677e-35 -2.79532604e-50] energy per atom = -3.9883841437608334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0