element(s): ['Nb', 'Ni'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8263'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.8263, 0, 0], [0, 5.8263, 0], [0, 0, 5.8263]] ========================================= Step Time Energy fmax BFGS: 0 13:18:41 -267.449193 48.049236 BFGS: 1 13:18:41 -274.351783 44.029998 BFGS: 2 13:18:41 -280.667906 40.220274 BFGS: 3 13:18:41 -286.428182 36.616912 BFGS: 4 13:18:41 -291.664577 33.239244 BFGS: 5 13:18:42 -296.406540 30.017125 BFGS: 6 13:18:42 -300.678543 26.971579 BFGS: 7 13:18:42 -304.506395 24.093669 BFGS: 8 13:18:42 -307.914600 21.374912 BFGS: 9 13:18:42 -310.932145 18.853855 BFGS: 10 13:18:42 -313.576587 16.428675 BFGS: 11 13:18:43 -315.867557 14.139717 BFGS: 12 13:18:43 -317.824968 11.980091 BFGS: 13 13:18:43 -319.467724 9.943254 BFGS: 14 13:18:44 -320.813773 8.022993 BFGS: 15 13:18:44 -321.880155 6.213408 BFGS: 16 13:18:44 -322.683048 4.508894 BFGS: 17 13:18:44 -323.237810 2.904129 BFGS: 18 13:18:45 -323.559021 1.394057 BFGS: 19 13:18:45 -323.660212 0.079901 BFGS: 20 13:18:45 -323.660558 0.002390 BFGS: 21 13:18:45 -323.660558 0.000004 BFGS: 22 13:18:45 -323.660558 0.000000 Minimization converged after 22 steps. Maximum force component: 4.625325541985093e-29 eV/Angstrom Maximum stress component: 1.656525356619753e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.33034314e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 4.43447713e-49] [1.33034314e-48 5.00000000e-01 0.00000000e+00] [8.86895425e-49 2.49638869e-34 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.171891262682488, -6.095045739147096e-32, 4.7184371435285475e-32], [-1.257474130256343e-32, 6.171891262682488, 2.6831978851699616e-17], [2.834357875108676e-32, 2.683197885169966e-17, 6.171891262682488]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.08595466e-30 -4.62532554e-29 1.46570075e-29] [ 7.86102477e-31 3.90008261e-29 -5.02091259e-30] [ 1.00164670e-30 -3.36756158e-29 -6.49168497e-30] [ 7.30314559e-30 3.22048434e-29 -1.42005609e-29] [ 9.33179715e-30 -3.32698855e-29 -1.09547184e-29] [-9.66145302e-30 4.22466686e-29 -6.08595466e-30] [-1.21719093e-29 2.94661638e-29 -4.58982414e-30] [ 4.58982414e-30 -4.21959523e-29 2.66260516e-30]] stress = [-1.65652536e-11 -1.65652536e-11 -1.65652536e-11 -2.05968036e-27 -4.31442242e-34 -5.22940863e-50] energy per atom = -20.228784894912078 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0