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 16:48:04 -116.131430 0.943634 BFGS: 1 16:48:04 -116.230725 0.937416 BFGS: 2 16:48:04 -116.459853 0.890827 BFGS: 3 16:48:04 -116.575372 0.842495 BFGS: 4 16:48:04 -116.663635 0.778693 BFGS: 5 16:48:04 -116.756496 0.705012 BFGS: 6 16:48:04 -116.855277 0.625169 BFGS: 7 16:48:04 -116.955389 0.581367 BFGS: 8 16:48:04 -117.051818 0.568193 BFGS: 9 16:48:04 -117.140536 0.535397 BFGS: 10 16:48:04 -117.218838 0.488006 BFGS: 11 16:48:04 -117.285184 0.430293 BFGS: 12 16:48:04 -117.338887 0.366237 BFGS: 13 16:48:04 -117.379939 0.300440 BFGS: 14 16:48:04 -117.409075 0.237752 BFGS: 15 16:48:04 -117.426632 0.183620 BFGS: 16 16:48:04 -117.437416 0.196616 BFGS: 17 16:48:04 -117.449822 0.172303 BFGS: 18 16:48:04 -117.456130 0.135603 BFGS: 19 16:48:04 -117.462479 0.128442 BFGS: 20 16:48:04 -117.474895 0.170216 BFGS: 21 16:48:04 -117.502201 0.273985 BFGS: 22 16:48:04 -117.535708 0.336156 BFGS: 23 16:48:04 -117.565403 0.333803 BFGS: 24 16:48:04 -117.590613 0.264982 BFGS: 25 16:48:04 -117.608306 0.140541 BFGS: 26 16:48:04 -117.614609 0.086808 BFGS: 27 16:48:04 -117.616865 0.063469 BFGS: 28 16:48:04 -117.618406 0.053731 BFGS: 29 16:48:04 -117.619861 0.045827 BFGS: 30 16:48:04 -117.620860 0.029139 BFGS: 31 16:48:04 -117.621426 0.025608 BFGS: 32 16:48:04 -117.621601 0.018266 BFGS: 33 16:48:04 -117.621645 0.020759 BFGS: 34 16:48:04 -117.621672 0.023111 BFGS: 35 16:48:04 -117.621719 0.024591 BFGS: 36 16:48:04 -117.621787 0.023363 BFGS: 37 16:48:04 -117.621869 0.020448 BFGS: 38 16:48:04 -117.621948 0.023781 BFGS: 39 16:48:04 -117.622011 0.018500 BFGS: 40 16:48:04 -117.622051 0.008405 BFGS: 41 16:48:04 -117.622066 0.001705 BFGS: 42 16:48:04 -117.622069 0.000643 BFGS: 43 16:48:04 -117.622069 0.000260 BFGS: 44 16:48:04 -117.622069 0.000048 BFGS: 45 16:48:04 -117.622069 0.000018 BFGS: 46 16:48:04 -117.622069 0.000004 BFGS: 47 16:48:04 -117.622069 0.000001 BFGS: 48 16:48:04 -117.622069 0.000000 BFGS: 49 16:48:04 -117.622069 0.000000 Minimization converged after 49 steps. Maximum force component: 5.670832856777084e-09 eV/Angstrom Maximum stress component: 4.0992474416859245e-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 0.00000000e+00] [5.98038888e-01 5.98038888e-01 0.00000000e+00] [9.80388876e-02 9.01961112e-01 5.00000000e-01] [9.01961112e-01 9.80388876e-02 5.00000000e-01] [4.81843172e-01 1.37321437e-01 6.63759017e-34] [5.18156828e-01 8.62678563e-01 0.00000000e+00] [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 0.00000000e+00] [8.62678563e-01 5.18156828e-01 0.00000000e+00] [7.62585091e-01 3.61820096e-02 0.00000000e+00] [2.37414909e-01 9.63817990e-01 0.00000000e+00] [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 0.00000000e+00] [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([[8.580812304315414, 1.0584606119018531e-35, -2.5088017034537525e-32], [1.5904191092322224e-35, 8.58081230431541, -5.811474648564275e-17], [-1.350008232004175e-32, -3.088246531318575e-17, 4.642479927664452]]) forces = [[ 4.51946085e-09 4.51946085e-09 -3.06086924e-26] [-4.51946085e-09 -4.51946085e-09 3.06086659e-26] [-4.51946085e-09 4.51946085e-09 -3.06086995e-26] [ 4.51946085e-09 -4.51946085e-09 3.06087067e-26] [ 7.55279434e-10 3.79254067e-09 -2.56855135e-26] [-7.55279434e-10 -3.79254067e-09 2.56855099e-26] [-3.79254067e-09 7.55279434e-10 -5.11523516e-27] [ 3.79254067e-09 -7.55279434e-10 5.11523516e-27] [-7.55279434e-10 3.79254067e-09 -2.56854956e-26] [ 7.55279434e-10 -3.79254067e-09 2.56855385e-26] [ 3.79254067e-09 7.55279434e-10 -5.11522801e-27] [-3.79254067e-09 -7.55279434e-10 5.11524231e-27] [-2.79585935e-11 -1.37509912e-09 9.31305747e-27] [ 2.79585935e-11 1.37509912e-09 -9.31305747e-27] [ 1.37509912e-09 -2.79585935e-11 1.89353469e-28] [-1.37509912e-09 2.79585935e-11 -1.89353469e-28] [ 2.79585935e-11 -1.37509912e-09 9.31305032e-27] [-2.79585935e-11 1.37509912e-09 -9.31305032e-27] [-1.37509912e-09 -2.79585935e-11 1.89353469e-28] [ 1.37509912e-09 2.79585935e-11 -1.89353469e-28] [-1.27338705e-09 -1.27338705e-09 5.67083286e-09] [ 1.27338705e-09 1.27338705e-09 5.67083286e-09] [ 1.27338705e-09 -1.27338705e-09 5.67083286e-09] [-1.27338705e-09 1.27338705e-09 5.67083286e-09] [ 1.27338705e-09 -1.27338705e-09 -5.67083286e-09] [-1.27338705e-09 1.27338705e-09 -5.67083286e-09] [-1.27338705e-09 -1.27338705e-09 -5.67083286e-09] [ 1.27338705e-09 1.27338705e-09 -5.67083286e-09]] stress = [ 4.64702959e-11 4.64702959e-11 4.09924744e-10 -4.43671221e-26 -3.09415470e-34 4.28088708e-50] 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