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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_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 17:35:26 -116.131430 0.9436 BFGS: 1 17:35:26 -116.230725 0.9374 BFGS: 2 17:35:26 -116.459853 0.8908 BFGS: 3 17:35:26 -116.575372 0.8425 BFGS: 4 17:35:26 -116.663635 0.7787 BFGS: 5 17:35:26 -116.756496 0.7050 BFGS: 6 17:35:26 -116.855277 0.6252 BFGS: 7 17:35:26 -116.955389 0.5814 BFGS: 8 17:35:26 -117.051818 0.5682 BFGS: 9 17:35:26 -117.140536 0.5354 BFGS: 10 17:35:26 -117.218838 0.4880 BFGS: 11 17:35:26 -117.285184 0.4303 BFGS: 12 17:35:26 -117.338887 0.3662 BFGS: 13 17:35:26 -117.379939 0.3004 BFGS: 14 17:35:26 -117.409075 0.2378 BFGS: 15 17:35:26 -117.426632 0.1836 BFGS: 16 17:35:26 -117.437416 0.1966 BFGS: 17 17:35:26 -117.449822 0.1723 BFGS: 18 17:35:26 -117.456130 0.1356 BFGS: 19 17:35:26 -117.462479 0.1284 BFGS: 20 17:35:26 -117.474895 0.1702 BFGS: 21 17:35:26 -117.502201 0.2740 BFGS: 22 17:35:26 -117.535708 0.3362 BFGS: 23 17:35:26 -117.565403 0.3338 BFGS: 24 17:35:26 -117.590613 0.2650 BFGS: 25 17:35:26 -117.608306 0.1405 BFGS: 26 17:35:26 -117.614609 0.0868 BFGS: 27 17:35:26 -117.616865 0.0635 BFGS: 28 17:35:26 -117.618406 0.0537 BFGS: 29 17:35:26 -117.619861 0.0458 BFGS: 30 17:35:26 -117.620860 0.0291 BFGS: 31 17:35:26 -117.621426 0.0256 BFGS: 32 17:35:26 -117.621601 0.0183 BFGS: 33 17:35:26 -117.621645 0.0208 BFGS: 34 17:35:26 -117.621672 0.0231 BFGS: 35 17:35:26 -117.621719 0.0246 BFGS: 36 17:35:26 -117.621787 0.0234 BFGS: 37 17:35:27 -117.621869 0.0204 BFGS: 38 17:35:27 -117.621948 0.0238 BFGS: 39 17:35:27 -117.622011 0.0185 BFGS: 40 17:35:27 -117.622051 0.0084 BFGS: 41 17:35:27 -117.622066 0.0017 BFGS: 42 17:35:27 -117.622069 0.0006 BFGS: 43 17:35:27 -117.622069 0.0003 BFGS: 44 17:35:27 -117.622069 0.0000 BFGS: 45 17:35:27 -117.622069 0.0000 BFGS: 46 17:35:27 -117.622069 0.0000 BFGS: 47 17:35:27 -117.622069 0.0000 BFGS: 48 17:35:27 -117.622069 0.0000 BFGS: 49 17:35:27 -117.622069 0.0000 Minimization converged after 49 steps. Maximum force component: 5.6708169862121296e-09 eV/Angstrom Maximum stress component: 4.099273843098095e-10 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 = [[4.01961112e-01 4.01961112e-01 6.63759017e-34] [5.98038888e-01 5.98038888e-01 6.63759017e-34] [9.80388876e-02 9.01961112e-01 5.00000000e-01] [9.01961112e-01 9.80388876e-02 5.00000000e-01] [4.81843172e-01 1.37321437e-01 0.00000000e+00] [5.18156828e-01 8.62678563e-01 3.65067459e-33] [3.62678563e-01 9.81843172e-01 5.00000000e-01] [6.37321437e-01 1.81568282e-02 5.00000000e-01] [1.81568282e-02 6.37321437e-01 5.00000000e-01] [9.81843172e-01 3.62678563e-01 5.00000000e-01] [1.37321437e-01 4.81843172e-01 6.63759017e-34] [8.62678563e-01 5.18156828e-01 8.29698771e-34] [7.62585091e-01 3.61820096e-02 2.03276199e-33] [2.37414909e-01 9.63817990e-01 6.96946967e-33] [4.63817990e-01 2.62585091e-01 5.00000000e-01] [5.36182010e-01 7.37414909e-01 5.00000000e-01] [7.37414909e-01 5.36182010e-01 5.00000000e-01] [2.62585091e-01 4.63817990e-01 5.00000000e-01] [3.61820096e-02 7.62585091e-01 1.46026984e-32] [9.63817990e-01 2.37414909e-01 0.00000000e+00] [2.12451474e-01 2.12451474e-01 2.51371588e-01] [7.87548526e-01 7.87548526e-01 2.51371588e-01] [2.87548526e-01 7.12451474e-01 7.51371588e-01] [7.12451474e-01 2.87548526e-01 7.51371588e-01] [2.87548526e-01 7.12451474e-01 2.48628412e-01] [7.12451474e-01 2.87548526e-01 2.48628412e-01] [2.12451474e-01 2.12451474e-01 7.48628412e-01] [7.87548526e-01 7.87548526e-01 7.48628412e-01]] cellpar = Cell([[8.580812304315415, -6.694621554761115e-36, 1.8361316992392128e-31], [-6.862782842952968e-36, 8.580812304315417, 1.1353240695560546e-17], [6.906788755595003e-32, 6.0541989308575544e-18, 4.642479927664455]]) forces = [[ 4.51947009e-09 4.51947009e-09 5.97975120e-27] [-4.51947009e-09 -4.51947009e-09 -5.97975120e-27] [-4.51947009e-09 4.51947009e-09 5.97975120e-27] [ 4.51947009e-09 -4.51947009e-09 -5.97975120e-27] [ 7.55284978e-10 3.79251553e-09 5.01789174e-27] [-7.55284978e-10 -3.79251553e-09 -5.01786313e-27] [-3.79251553e-09 7.55284978e-10 9.99257509e-28] [ 3.79251553e-09 -7.55284978e-10 -9.99314732e-28] [-7.55284978e-10 3.79251553e-09 5.01786313e-27] [ 7.55284978e-10 -3.79251553e-09 -5.01789174e-27] [ 3.79251553e-09 7.55284978e-10 9.99314732e-28] [-3.79251553e-09 -7.55284978e-10 -9.99257509e-28] [-2.79669540e-11 -1.37512139e-09 -1.81941797e-27] [ 2.79669540e-11 1.37512139e-09 1.81953241e-27] [ 1.37512139e-09 -2.79669540e-11 -3.70029724e-29] [-1.37512139e-09 2.79669540e-11 3.70029724e-29] [ 2.79669540e-11 -1.37512139e-09 -1.81953241e-27] [-2.79669540e-11 1.37512139e-09 1.81941797e-27] [-1.37512139e-09 -2.79669540e-11 -3.70029724e-29] [ 1.37512139e-09 2.79669540e-11 3.70029724e-29] [-1.27339714e-09 -1.27339714e-09 5.67081699e-09] [ 1.27339714e-09 1.27339714e-09 5.67081699e-09] [ 1.27339714e-09 -1.27339714e-09 5.67081699e-09] [-1.27339714e-09 1.27339714e-09 5.67081699e-09] [ 1.27339714e-09 -1.27339714e-09 -5.67081699e-09] [-1.27339714e-09 1.27339714e-09 -5.67081699e-09] [-1.27339714e-09 -1.27339714e-09 -5.67081699e-09] [ 1.27339714e-09 1.27339714e-09 -5.67081699e-09]] stress = [ 4.64722875e-11 4.64722875e-11 4.09927384e-10 -3.35170089e-26 1.09377129e-42 -7.56717397e-59] energy per atom = -4.200788185960403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0