element(s): ['Ni', 'Ti'] AFLOW prototype label: AB_mP4_11_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8944', '0.815483', '0.6167661', '104.3487', '0.32841001', '0.92973088', '0.78444911', '0.62184599'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti'] representative atom coordinates = [[0.07026912 0.25 0.32841001] [0.37815401 0.25 0.78444911]] spacegroup = 11 cell = [[3.0187, 0, 0], [0, 3.9913, 0], [1.212942751768, 0, 4.7417213373345]] ========================================= Step Time Energy fmax BFGS: 0 14:44:57 -18.743464 0.746170 BFGS: 1 14:44:57 -18.765349 0.649783 BFGS: 2 14:44:58 -18.839788 0.409074 BFGS: 3 14:44:58 -18.879405 0.550979 BFGS: 4 14:44:58 -18.901430 0.669050 BFGS: 5 14:44:58 -18.938016 0.779155 BFGS: 6 14:44:58 -18.972158 0.764151 BFGS: 7 14:44:58 -18.999494 0.627725 BFGS: 8 14:44:58 -19.019210 0.441180 BFGS: 9 14:44:58 -19.037653 0.456521 BFGS: 10 14:44:58 -19.057445 0.345441 BFGS: 11 14:44:58 -19.072080 0.261263 BFGS: 12 14:44:58 -19.075667 0.226576 BFGS: 13 14:44:58 -19.077586 0.182264 BFGS: 14 14:44:58 -19.079526 0.121536 BFGS: 15 14:44:58 -19.081664 0.075438 BFGS: 16 14:44:58 -19.082628 0.055176 BFGS: 17 14:44:58 -19.082978 0.059289 BFGS: 18 14:44:58 -19.083259 0.057251 BFGS: 19 14:44:58 -19.083919 0.074268 BFGS: 20 14:44:58 -19.085196 0.106623 BFGS: 21 14:44:58 -19.087142 0.121375 BFGS: 22 14:44:58 -19.088945 0.100146 BFGS: 23 14:44:58 -19.089957 0.078117 BFGS: 24 14:44:58 -19.090315 0.073825 BFGS: 25 14:44:58 -19.090695 0.069001 BFGS: 26 14:44:58 -19.091316 0.055592 BFGS: 27 14:44:58 -19.091766 0.033627 BFGS: 28 14:44:58 -19.091919 0.014970 BFGS: 29 14:44:58 -19.091944 0.013842 BFGS: 30 14:44:58 -19.091957 0.015683 BFGS: 31 14:44:58 -19.091988 0.016626 BFGS: 32 14:44:58 -19.092029 0.013612 BFGS: 33 14:44:58 -19.092064 0.006969 BFGS: 34 14:44:58 -19.092076 0.002951 BFGS: 35 14:44:58 -19.092077 0.001791 BFGS: 36 14:44:58 -19.092077 0.001479 BFGS: 37 14:44:58 -19.092078 0.001493 BFGS: 38 14:44:58 -19.092078 0.001337 BFGS: 39 14:44:58 -19.092079 0.000901 BFGS: 40 14:44:59 -19.092079 0.000475 BFGS: 41 14:44:59 -19.092080 0.000116 BFGS: 42 14:44:59 -19.092080 0.000012 BFGS: 43 14:44:59 -19.092080 0.000001 BFGS: 44 14:44:59 -19.092080 0.000000 BFGS: 45 14:44:59 -19.092080 0.000000 Minimization converged after 45 steps. Maximum force component: 3.17002292891766e-09 eV/Angstrom Maximum stress component: 2.999814481890759e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ti', 'Ti'] basis = [[0.06807179 0.25 0.36385642] [0.93192821 0.75 0.63614358] [0.33265777 0.25 0.83468447] [0.66734223 0.75 0.16531553]] cellpar = Cell([[2.759169843437307, -1.1920713675301179e-18, 0.08574131188702293], [-1.5435323276601415e-18, 4.179712798814262, -5.926292759336939e-18], [1.2263418268119626, -6.813264268361622e-18, 4.974259285903362]]) forces = [[ 3.22110586e-10 3.90965808e-27 -3.17002293e-09] [-3.22110586e-10 -3.90965808e-27 3.17002293e-09] [-1.20022531e-10 1.84435811e-27 -1.41156353e-09] [ 1.20022531e-10 -1.84435811e-27 1.41156353e-09]] stress = [-2.99981448e-10 6.56124001e-11 2.48257562e-11 2.40487217e-29 3.78759478e-11 -1.56507718e-28] energy per atom = -4.773019878462368 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.