element(s): ['Co'] 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: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Co__MO_247800397145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 17:49:55 -116.197366 1.267807 BFGS: 1 17:49:55 -116.291356 1.252230 BFGS: 2 17:49:55 -116.517326 1.205002 BFGS: 3 17:49:56 -116.707737 1.153356 BFGS: 4 17:49:56 -116.871390 1.098910 BFGS: 5 17:49:56 -117.015571 1.042936 BFGS: 6 17:49:56 -117.146073 0.986383 BFGS: 7 17:49:56 -117.267236 0.929914 BFGS: 8 17:49:57 -117.382100 0.873960 BFGS: 9 17:49:57 -117.492643 0.828142 BFGS: 10 17:49:57 -117.600555 0.781033 BFGS: 11 17:49:57 -117.705283 0.732024 BFGS: 12 17:49:57 -117.807419 0.681034 BFGS: 13 17:49:57 -117.906729 0.628114 BFGS: 14 17:49:58 -118.002749 0.575826 BFGS: 15 17:49:58 -118.094842 0.563269 BFGS: 16 17:49:58 -118.182240 0.542159 BFGS: 17 17:49:58 -118.264076 0.512855 BFGS: 18 17:49:58 -118.339409 0.475615 BFGS: 19 17:49:58 -118.407239 0.430564 BFGS: 20 17:49:58 -118.466513 0.377633 BFGS: 21 17:49:58 -118.516118 0.316462 BFGS: 22 17:49:58 -118.554838 0.246159 BFGS: 23 17:49:58 -118.581303 0.164411 BFGS: 24 17:49:59 -118.593787 0.090046 BFGS: 25 17:49:59 -118.595843 0.096688 BFGS: 26 17:49:59 -118.602117 0.093472 BFGS: 27 17:49:59 -118.605603 0.086012 BFGS: 28 17:49:59 -118.609844 0.104825 BFGS: 29 17:49:59 -118.615971 0.112006 BFGS: 30 17:49:59 -118.627071 0.112334 BFGS: 31 17:49:59 -118.640909 0.113670 BFGS: 32 17:49:59 -118.652081 0.132174 BFGS: 33 17:49:59 -118.659461 0.122746 BFGS: 34 17:49:59 -118.665298 0.092941 BFGS: 35 17:49:59 -118.670969 0.053762 BFGS: 36 17:49:59 -118.675316 0.031334 BFGS: 37 17:49:59 -118.676608 0.019370 BFGS: 38 17:49:59 -118.676824 0.014109 BFGS: 39 17:49:59 -118.676908 0.009513 BFGS: 40 17:49:59 -118.676989 0.005894 BFGS: 41 17:49:59 -118.677029 0.002872 BFGS: 42 17:49:59 -118.677038 0.001398 BFGS: 43 17:50:00 -118.677038 0.000886 BFGS: 44 17:50:00 -118.677038 0.000856 BFGS: 45 17:50:00 -118.677038 0.000845 BFGS: 46 17:50:00 -118.677038 0.000829 BFGS: 47 17:50:01 -118.677039 0.000786 BFGS: 48 17:50:01 -118.677039 0.000699 BFGS: 49 17:50:02 -118.677039 0.000769 BFGS: 50 17:50:02 -118.677039 0.000822 BFGS: 51 17:50:03 -118.677039 0.000654 BFGS: 52 17:50:03 -118.677039 0.000571 BFGS: 53 17:50:03 -118.677039 0.000270 BFGS: 54 17:50:03 -118.677039 0.000056 BFGS: 55 17:50:03 -118.677039 0.000010 BFGS: 56 17:50:03 -118.677039 0.000003 BFGS: 57 17:50:03 -118.677039 0.000002 BFGS: 58 17:50:04 -118.677039 0.000001 BFGS: 59 17:50:04 -118.677039 0.000000 BFGS: 60 17:50:04 -118.677039 0.000000 BFGS: 61 17:50:04 -118.677039 0.000000 Minimization converged after 61 steps. Maximum force component: 9.462761431367195e-10 eV/Angstrom Maximum stress component: 1.8384699807659797e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.03707551e-01 4.03707551e-01 3.70360967e-33] [5.96292449e-01 5.96292449e-01 0.00000000e+00] [9.62924492e-02 9.03707551e-01 5.00000000e-01] [9.03707551e-01 9.62924492e-02 5.00000000e-01] [4.76150966e-01 1.34896658e-01 1.17842126e-33] [5.23849034e-01 8.65103342e-01 5.38706862e-33] [3.65103342e-01 9.76150966e-01 5.00000000e-01] [6.34896658e-01 2.38490336e-02 5.00000000e-01] [2.38490336e-02 6.34896658e-01 5.00000000e-01] [9.76150966e-01 3.65103342e-01 5.00000000e-01] [1.34896658e-01 4.76150966e-01 3.03022610e-33] [8.65103342e-01 5.23849034e-01 0.00000000e+00] [7.59545929e-01 4.40674445e-02 1.20577747e-32] [2.40454071e-01 9.55932555e-01 0.00000000e+00] [4.55932555e-01 2.59545929e-01 5.00000000e-01] [5.44067445e-01 7.40454071e-01 5.00000000e-01] [7.40454071e-01 5.44067445e-01 5.00000000e-01] [2.59545929e-01 4.55932555e-01 5.00000000e-01] [4.40674445e-02 7.59545929e-01 0.00000000e+00] [9.55932555e-01 2.40454071e-01 4.54533914e-33] [2.00445298e-01 2.00445298e-01 2.52937682e-01] [7.99554702e-01 7.99554702e-01 2.52937682e-01] [2.99554702e-01 7.00445298e-01 7.52937682e-01] [7.00445298e-01 2.99554702e-01 7.52937682e-01] [2.99554702e-01 7.00445298e-01 2.47062318e-01] [7.00445298e-01 2.99554702e-01 2.47062318e-01] [2.00445298e-01 2.00445298e-01 7.47062318e-01] [7.99554702e-01 7.99554702e-01 7.47062318e-01]] cellpar = Cell([[8.455854187923276, -4.668192004443889e-37, 1.4354914487748319e-31], [-7.475834494747671e-36, 8.455854187923283, 1.7048750818735047e-17], [1.0795049312091483e-32, 9.054095691783093e-18, 4.576125727628028]]) forces = [[-7.92081396e-10 -7.92081396e-10 -1.59702811e-27] [ 7.92081396e-10 7.92081396e-10 1.59699991e-27] [ 7.92081396e-10 -7.92081396e-10 -1.59697170e-27] [-7.92081396e-10 7.92081396e-10 1.59699991e-27] [ 9.17786782e-11 -9.46276143e-10 -1.90788841e-27] [-9.17786782e-11 9.46276143e-10 1.90788841e-27] [ 9.46276143e-10 9.17786782e-11 1.85044796e-28] [-9.46276143e-10 -9.17786782e-11 -1.85044796e-28] [-9.17786782e-11 -9.46276143e-10 -1.90788841e-27] [ 9.17786782e-11 9.46276143e-10 1.90788841e-27] [-9.46276143e-10 9.17786782e-11 1.85044796e-28] [ 9.46276143e-10 -9.17786782e-11 -1.85044796e-28] [-1.00272990e-10 1.59626841e-11 3.21840725e-29] [ 1.00272990e-10 -1.59626841e-11 -3.21840725e-29] [-1.59626841e-11 -1.00272990e-10 -2.02058275e-28] [ 1.59626841e-11 1.00272990e-10 2.02171085e-28] [ 1.00272990e-10 1.59626841e-11 3.21558699e-29] [-1.00272990e-10 -1.59626841e-11 -3.22122751e-29] [ 1.59626841e-11 -1.00272990e-10 -2.02171085e-28] [-1.59626841e-11 1.00272990e-10 2.02114680e-28] [ 4.85063497e-11 4.85063497e-11 3.70383590e-10] [-4.85063497e-11 -4.85063497e-11 3.70383590e-10] [-4.85063497e-11 4.85063497e-11 3.70383590e-10] [ 4.85063497e-11 -4.85063497e-11 3.70383590e-10] [-4.85063497e-11 4.85063497e-11 -3.70383590e-10] [ 4.85063497e-11 -4.85063497e-11 -3.70383590e-10] [ 4.85063497e-11 4.85063497e-11 -3.70383590e-10] [-4.85063497e-11 -4.85063497e-11 -3.70383590e-10]] stress = [ 1.56674778e-11 1.56674778e-11 -1.83846998e-11 5.61963733e-27 -4.96612459e-44 1.44622601e-59] energy per atom = -4.238465693206931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0