element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2227', '3.3039687', '1.2775933', '0.56865493', '0.84481719'] model name: EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0. 0.56865493 0.25 ] [0. 0.84481719 0.25 ]] spacegroup = 63 cell = [[3.2227, 0, 0], [0, 10.6477, 0], [0, 0, 4.1173]] ========================================= Step Time Energy fmax BFGS: 0 16:17:02 -39.107281 1.5251 BFGS: 1 16:17:02 -39.161226 1.4222 BFGS: 2 16:17:02 -39.260994 1.1739 BFGS: 3 16:17:02 -39.332187 0.9111 BFGS: 4 16:17:02 -39.378549 0.6404 BFGS: 5 16:17:02 -39.404355 0.3701 BFGS: 6 16:17:02 -39.415632 0.2713 BFGS: 7 16:17:02 -39.422142 0.2973 BFGS: 8 16:17:02 -39.436746 0.3049 BFGS: 9 16:17:02 -39.442854 0.2574 BFGS: 10 16:17:02 -39.445406 0.2026 BFGS: 11 16:17:02 -39.447141 0.1586 BFGS: 12 16:17:02 -39.450720 0.1469 BFGS: 13 16:17:02 -39.455655 0.1948 BFGS: 14 16:17:02 -39.460387 0.2208 BFGS: 15 16:17:02 -39.462960 0.2097 BFGS: 16 16:17:02 -39.465154 0.1819 BFGS: 17 16:17:02 -39.469120 0.1677 BFGS: 18 16:17:02 -39.474821 0.2224 BFGS: 19 16:17:02 -39.482699 0.1978 BFGS: 20 16:17:02 -39.489223 0.1102 BFGS: 21 16:17:02 -39.493511 0.1144 BFGS: 22 16:17:02 -39.497402 0.1332 BFGS: 23 16:17:02 -39.502669 0.1522 BFGS: 24 16:17:02 -39.509774 0.1652 BFGS: 25 16:17:02 -39.518488 0.1789 BFGS: 26 16:17:02 -39.527795 0.1965 BFGS: 27 16:17:02 -39.535881 0.2145 BFGS: 28 16:17:02 -39.541506 0.2245 BFGS: 29 16:17:02 -39.545797 0.2133 BFGS: 30 16:17:02 -39.553554 0.1566 BFGS: 31 16:17:02 -39.561326 0.0782 BFGS: 32 16:17:02 -39.564054 0.0361 BFGS: 33 16:17:02 -39.564537 0.0068 BFGS: 34 16:17:02 -39.564558 0.0011 BFGS: 35 16:17:02 -39.564559 0.0001 BFGS: 36 16:17:02 -39.564559 0.0000 BFGS: 37 16:17:02 -39.564559 0.0000 BFGS: 38 16:17:02 -39.564559 0.0000 BFGS: 39 16:17:02 -39.564559 0.0000 BFGS: 40 16:17:02 -39.564559 0.0000 Minimization converged after 40 steps. Maximum force component: 1.4958527813765596e-10 eV/Angstrom Maximum stress component: 8.676332546220999e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[3.00926554e-36 5.77254802e-01 2.50000000e-01] [0.00000000e+00 4.22745198e-01 7.50000000e-01] [5.00000000e-01 7.72548018e-02 2.50000000e-01] [5.00000000e-01 9.22745198e-01 7.50000000e-01] [0.00000000e+00 8.55050699e-01 2.50000000e-01] [0.00000000e+00 1.44949301e-01 7.50000000e-01] [5.00000000e-01 3.55050699e-01 2.50000000e-01] [5.00000000e-01 6.44949301e-01 7.50000000e-01]] cellpar = Cell([[3.446332778360323, -1.4769409413192923e-36, 0.0], [3.756782259754781e-36, 9.776361089771154, 0.0], [0.0, 0.0, 4.297586234289121]]) forces = [[-4.58682317e-47 -1.19363957e-10 -1.05943680e-31] [ 4.58682317e-47 1.19363957e-10 1.05943680e-31] [-4.58682317e-47 -1.19363957e-10 -1.05943680e-31] [ 4.58682317e-47 1.19363957e-10 1.05943680e-31] [-1.06198328e-32 1.49585278e-10 -1.05943680e-31] [ 2.12396656e-32 -1.49585278e-10 1.05943680e-31] [-1.06198328e-32 1.49585278e-10 0.00000000e+00] [ 1.06198328e-32 -1.49585278e-10 0.00000000e+00]] stress = [-7.90598983e-11 -8.67633255e-11 -8.43069411e-11 0.00000000e+00 0.00000000e+00 -1.82917821e-34] energy per atom = -4.945569851289363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0