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_Olsson_2009_Fe__MO_024705128470_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 17:52:49 -113.888554 1.086844 BFGS: 1 17:52:49 -113.955053 1.077067 BFGS: 2 17:52:49 -114.139413 1.041920 BFGS: 3 17:52:49 -114.290264 1.002534 BFGS: 4 17:52:49 -114.416184 0.960346 BFGS: 5 17:52:49 -114.525078 0.916590 BFGS: 6 17:52:49 -114.623367 0.872136 BFGS: 7 17:52:49 -114.715573 0.827485 BFGS: 8 17:52:49 -114.804473 0.782868 BFGS: 9 17:52:49 -114.891533 0.738339 BFGS: 10 17:52:49 -114.977357 0.772910 BFGS: 11 17:52:49 -115.062004 0.799027 BFGS: 12 17:52:49 -115.145213 0.809551 BFGS: 13 17:52:49 -115.226505 0.805958 BFGS: 14 17:52:49 -115.305297 0.789529 BFGS: 15 17:52:50 -115.380936 0.761384 BFGS: 16 17:52:50 -115.452741 0.722463 BFGS: 17 17:52:50 -115.520021 0.673521 BFGS: 18 17:52:50 -115.582088 0.615117 BFGS: 19 17:52:50 -115.638254 0.547599 BFGS: 20 17:52:50 -115.687825 0.471082 BFGS: 21 17:52:50 -115.730083 0.385389 BFGS: 22 17:52:50 -115.764252 0.290005 BFGS: 23 17:52:50 -115.789455 0.184550 BFGS: 24 17:52:50 -115.804585 0.218243 BFGS: 25 17:52:50 -115.809367 0.220001 BFGS: 26 17:52:50 -115.816420 0.197411 BFGS: 27 17:52:50 -115.819430 0.169725 BFGS: 28 17:52:50 -115.821196 0.147805 BFGS: 29 17:52:50 -115.823026 0.129953 BFGS: 30 17:52:50 -115.826052 0.108951 BFGS: 31 17:52:50 -115.829789 0.106962 BFGS: 32 17:52:51 -115.833569 0.122424 BFGS: 33 17:52:51 -115.836805 0.097716 BFGS: 34 17:52:51 -115.839491 0.057616 BFGS: 35 17:52:51 -115.841235 0.037139 BFGS: 36 17:52:51 -115.841900 0.027181 BFGS: 37 17:52:51 -115.842099 0.023306 BFGS: 38 17:52:51 -115.842237 0.018699 BFGS: 39 17:52:52 -115.842406 0.019047 BFGS: 40 17:52:52 -115.842558 0.015969 BFGS: 41 17:52:52 -115.842677 0.016119 BFGS: 42 17:52:53 -115.842795 0.016591 BFGS: 43 17:52:53 -115.842959 0.012685 BFGS: 44 17:52:53 -115.843161 0.014224 BFGS: 45 17:52:53 -115.843325 0.012269 BFGS: 46 17:52:53 -115.843412 0.011300 BFGS: 47 17:52:53 -115.843457 0.008681 BFGS: 48 17:52:53 -115.843489 0.005072 BFGS: 49 17:52:53 -115.843507 0.003399 BFGS: 50 17:52:53 -115.843513 0.002293 BFGS: 51 17:52:54 -115.843514 0.001752 BFGS: 52 17:52:54 -115.843515 0.001064 BFGS: 53 17:52:54 -115.843516 0.000694 BFGS: 54 17:52:54 -115.843516 0.000438 BFGS: 55 17:52:55 -115.843516 0.000149 BFGS: 56 17:52:55 -115.843516 0.000032 BFGS: 57 17:52:55 -115.843516 0.000008 BFGS: 58 17:52:55 -115.843516 0.000002 BFGS: 59 17:52:55 -115.843516 0.000000 BFGS: 60 17:52:55 -115.843516 0.000000 Minimization converged after 60 steps. Maximum force component: 3.09856661943192e-09 eV/Angstrom Maximum stress component: 3.429133262917674e-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 = [[4.00726253e-01 4.00726253e-01 6.41255458e-33] [5.99273747e-01 5.99273747e-01 0.00000000e+00] [9.92737474e-02 9.00726253e-01 5.00000000e-01] [9.00726253e-01 9.92737474e-02 5.00000000e-01] [4.69294806e-01 1.32309295e-01 6.57697906e-34] [5.30705194e-01 8.67690705e-01 0.00000000e+00] [3.67690705e-01 9.69294806e-01 5.00000000e-01] [6.32309295e-01 3.07051942e-02 5.00000000e-01] [3.07051942e-02 6.32309295e-01 5.00000000e-01] [9.69294806e-01 3.67690705e-01 5.00000000e-01] [1.32309295e-01 4.69294806e-01 1.64424476e-33] [8.67690705e-01 5.30705194e-01 0.00000000e+00] [7.51231663e-01 5.45690930e-02 4.37780168e-33] [2.48768337e-01 9.45430907e-01 0.00000000e+00] [4.45430907e-01 2.51231663e-01 5.00000000e-01] [5.54569093e-01 7.48768337e-01 5.00000000e-01] [7.48768337e-01 5.54569093e-01 5.00000000e-01] [2.51231663e-01 4.45430907e-01 5.00000000e-01] [5.45690930e-02 7.51231663e-01 0.00000000e+00] [9.45430907e-01 2.48768337e-01 0.00000000e+00] [1.89767011e-01 1.89767011e-01 2.52706578e-01] [8.10232989e-01 8.10232989e-01 2.52706578e-01] [3.10232989e-01 6.89767011e-01 7.52706578e-01] [6.89767011e-01 3.10232989e-01 7.52706578e-01] [3.10232989e-01 6.89767011e-01 2.47293422e-01] [6.89767011e-01 3.10232989e-01 2.47293422e-01] [1.89767011e-01 1.89767011e-01 7.47293422e-01] [8.10232989e-01 8.10232989e-01 7.47293422e-01]] cellpar = Cell([[8.731112891204713, -7.678218556666215e-36, 9.505543129893532e-32], [-2.5694105538305857e-36, 8.731112891204708, 1.2585123352222272e-17], [8.445029469346176e-33, 6.5311794994645995e-18, 4.685263378181848]]) forces = [[-1.94004338e-09 -1.94004338e-09 -2.79640013e-27] [ 1.94004338e-09 1.94004338e-09 2.79639291e-27] [ 1.94004338e-09 -1.94004338e-09 -2.79640013e-27] [-1.94004338e-09 1.94004338e-09 2.79641456e-27] [-1.26110860e-09 -3.09856662e-09 -4.46630121e-27] [ 1.26110860e-09 3.09856662e-09 4.46631565e-27] [ 3.09856662e-09 -1.26110860e-09 -1.81777597e-27] [-3.09856662e-09 1.26110860e-09 1.81776154e-27] [ 1.26110860e-09 -3.09856662e-09 -4.46632287e-27] [-1.26110860e-09 3.09856662e-09 4.46629399e-27] [-3.09856662e-09 -1.26110860e-09 -1.81776154e-27] [ 3.09856662e-09 1.26110860e-09 1.81777597e-27] [ 2.61485965e-09 2.22985713e-09 3.21413728e-27] [-2.61485965e-09 -2.22985713e-09 -3.21415262e-27] [-2.22985713e-09 2.61485965e-09 3.76907338e-27] [ 2.22985713e-09 -2.61485965e-09 -3.76907699e-27] [-2.61485965e-09 2.22985713e-09 3.21414811e-27] [ 2.61485965e-09 -2.22985713e-09 -3.21414089e-27] [ 2.22985713e-09 2.61485965e-09 3.76908240e-27] [-2.22985713e-09 -2.61485965e-09 -3.76907496e-27] [ 2.16255832e-09 2.16255832e-09 1.25609764e-09] [-2.16255832e-09 -2.16255832e-09 1.25609764e-09] [-2.16255832e-09 2.16255832e-09 1.25609764e-09] [ 2.16255832e-09 -2.16255832e-09 1.25609764e-09] [-2.16255832e-09 2.16255832e-09 -1.25609764e-09] [ 2.16255832e-09 -2.16255832e-09 -1.25609764e-09] [ 2.16255832e-09 2.16255832e-09 -1.25609764e-09] [-2.16255832e-09 -2.16255832e-09 -1.25609764e-09]] stress = [-3.42913326e-10 -3.42913326e-10 -1.57254627e-10 -1.52877255e-25 7.53280731e-35 7.75063357e-51] energy per atom = -4.137268326028312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0