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 15:20:50 -113.888554 1.0868 BFGS: 1 15:20:50 -113.955053 1.0771 BFGS: 2 15:20:50 -114.139413 1.0419 BFGS: 3 15:20:50 -114.290264 1.0025 BFGS: 4 15:20:50 -114.416184 0.9603 BFGS: 5 15:20:50 -114.525078 0.9166 BFGS: 6 15:20:50 -114.623367 0.8721 BFGS: 7 15:20:50 -114.715573 0.8275 BFGS: 8 15:20:50 -114.804473 0.7829 BFGS: 9 15:20:51 -114.891533 0.7383 BFGS: 10 15:20:51 -114.977357 0.7729 BFGS: 11 15:20:51 -115.062004 0.7990 BFGS: 12 15:20:51 -115.145213 0.8096 BFGS: 13 15:20:51 -115.226505 0.8060 BFGS: 14 15:20:51 -115.305297 0.7895 BFGS: 15 15:20:51 -115.380936 0.7614 BFGS: 16 15:20:51 -115.452741 0.7225 BFGS: 17 15:20:51 -115.520021 0.6735 BFGS: 18 15:20:51 -115.582088 0.6151 BFGS: 19 15:20:51 -115.638254 0.5476 BFGS: 20 15:20:52 -115.687825 0.4711 BFGS: 21 15:20:52 -115.730083 0.3854 BFGS: 22 15:20:52 -115.764252 0.2900 BFGS: 23 15:20:52 -115.789455 0.1846 BFGS: 24 15:20:52 -115.804585 0.2182 BFGS: 25 15:20:52 -115.809367 0.2200 BFGS: 26 15:20:52 -115.816420 0.1974 BFGS: 27 15:20:52 -115.819430 0.1697 BFGS: 28 15:20:52 -115.821196 0.1478 BFGS: 29 15:20:52 -115.823026 0.1300 BFGS: 30 15:20:52 -115.826052 0.1090 BFGS: 31 15:20:53 -115.829789 0.1070 BFGS: 32 15:20:53 -115.833569 0.1224 BFGS: 33 15:20:53 -115.836805 0.0977 BFGS: 34 15:20:53 -115.839491 0.0576 BFGS: 35 15:20:53 -115.841235 0.0371 BFGS: 36 15:20:53 -115.841900 0.0272 BFGS: 37 15:20:53 -115.842099 0.0233 BFGS: 38 15:20:53 -115.842237 0.0187 BFGS: 39 15:20:53 -115.842406 0.0190 BFGS: 40 15:20:53 -115.842558 0.0160 BFGS: 41 15:20:54 -115.842677 0.0161 BFGS: 42 15:20:54 -115.842795 0.0166 BFGS: 43 15:20:54 -115.842959 0.0127 BFGS: 44 15:20:54 -115.843161 0.0142 BFGS: 45 15:20:54 -115.843325 0.0123 BFGS: 46 15:20:54 -115.843412 0.0113 BFGS: 47 15:20:54 -115.843457 0.0087 BFGS: 48 15:20:54 -115.843489 0.0051 BFGS: 49 15:20:54 -115.843507 0.0034 BFGS: 50 15:20:54 -115.843513 0.0023 BFGS: 51 15:20:54 -115.843514 0.0018 BFGS: 52 15:20:55 -115.843515 0.0011 BFGS: 53 15:20:55 -115.843516 0.0007 BFGS: 54 15:20:55 -115.843516 0.0004 BFGS: 55 15:20:55 -115.843516 0.0001 BFGS: 56 15:20:55 -115.843516 0.0000 BFGS: 57 15:20:55 -115.843516 0.0000 BFGS: 58 15:20:55 -115.843516 0.0000 BFGS: 59 15:20:55 -115.843516 0.0000 BFGS: 60 15:20:55 -115.843516 0.0000 Minimization converged after 60 steps. Maximum force component: 3.0985564444113728e-09 eV/Angstrom Maximum stress component: 3.429134835768485e-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 0.00000000e+00] [5.99273747e-01 5.99273747e-01 5.26158324e-33] [9.92737474e-02 9.00726253e-01 5.00000000e-01] [9.00726253e-01 9.92737474e-02 5.00000000e-01] [4.69294806e-01 1.32309295e-01 0.00000000e+00] [5.30705194e-01 8.67690705e-01 2.63079162e-33] [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 7.89237487e-33] [8.67690705e-01 5.30705194e-01 0.00000000e+00] [7.51231663e-01 5.45690930e-02 5.50821996e-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 3.94618743e-33] [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([[8.731112891204706, -2.6070004917150905e-36, -1.1807209850329615e-32], [-3.241530725215783e-36, 8.731112891204713, -3.3749910250385195e-17], [5.142360220983509e-32, -1.7430961908469156e-17, 4.685263378181849]]) forces = [[-1.94005104e-09 -1.94005104e-09 7.49922139e-27] [ 1.94005104e-09 1.94005104e-09 -7.49922139e-27] [ 1.94005104e-09 -1.94005104e-09 7.49922139e-27] [-1.94005104e-09 1.94005104e-09 -7.49922139e-27] [-1.26111165e-09 -3.09855644e-09 1.19773966e-26] [ 1.26111165e-09 3.09855644e-09 -1.19773966e-26] [ 3.09855644e-09 -1.26111165e-09 4.87479724e-27] [-3.09855644e-09 1.26111165e-09 -4.87479724e-27] [ 1.26111165e-09 -3.09855644e-09 1.19773966e-26] [-1.26111165e-09 3.09855644e-09 -1.19773966e-26] [-3.09855644e-09 -1.26111165e-09 4.87478281e-27] [ 3.09855644e-09 1.26111165e-09 -4.87479724e-27] [ 2.61486906e-09 2.22985928e-09 -8.61946829e-27] [-2.61486906e-09 -2.22985928e-09 8.61946829e-27] [-2.22985928e-09 2.61486906e-09 -1.01077145e-26] [ 2.22985928e-09 -2.61486906e-09 1.01077000e-26] [-2.61486906e-09 2.22985928e-09 -8.61946829e-27] [ 2.61486906e-09 -2.22985928e-09 8.61946829e-27] [ 2.22985928e-09 2.61486906e-09 -1.01077289e-26] [-2.22985928e-09 -2.61486906e-09 1.01077145e-26] [ 2.16255736e-09 2.16255736e-09 1.25609536e-09] [-2.16255736e-09 -2.16255736e-09 1.25609536e-09] [-2.16255736e-09 2.16255736e-09 1.25609536e-09] [ 2.16255736e-09 -2.16255736e-09 1.25609536e-09] [-2.16255736e-09 2.16255736e-09 -1.25609536e-09] [ 2.16255736e-09 -2.16255736e-09 -1.25609536e-09] [ 2.16255736e-09 2.16255736e-09 -1.25609536e-09] [-2.16255736e-09 -2.16255736e-09 -1.25609536e-09]] stress = [-3.42913484e-10 -3.42913484e-10 -1.57253940e-10 -4.05392006e-26 3.26668030e-42 -4.15779785e-58] energy per atom = -4.137268326028313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0