element(s): ['Ni', 'W'] AFLOW prototype label: A4B_tI10_87_h_a Parameter names: ['a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6985', '0.61807493', '0.59951468', '0.19955391'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'W'] representative atom coordinates = [[0.59951468 0.19955391 0. ] [0. 0. 0. ]] spacegroup = 87 cell = [[5.6985, 0, 0], [0, 5.6985, 0], [0, 0, 3.5221]] ========================================= Step Time Energy fmax BFGS: 0 15:55:48 -51.497019 0.547775 BFGS: 1 15:55:48 -51.530708 0.429952 BFGS: 2 15:55:48 -51.587998 0.136543 BFGS: 3 15:55:48 -51.590346 0.126239 BFGS: 4 15:55:48 -51.598081 0.052127 BFGS: 5 15:55:48 -51.598197 0.046934 BFGS: 6 15:55:48 -51.598742 0.041395 BFGS: 7 15:55:48 -51.599403 0.070401 BFGS: 8 15:55:48 -51.600286 0.112425 BFGS: 9 15:55:48 -51.600973 0.142328 BFGS: 10 15:55:48 -51.601668 0.162225 BFGS: 11 15:55:48 -51.603094 0.189556 BFGS: 12 15:55:48 -51.606230 0.235594 BFGS: 13 15:55:49 -51.609680 0.276627 BFGS: 14 15:55:49 -51.613276 0.312977 BFGS: 15 15:55:49 -51.616916 0.344149 BFGS: 16 15:55:49 -51.620535 0.369178 BFGS: 17 15:55:49 -51.624151 0.386808 BFGS: 18 15:55:49 -51.627931 0.395668 BFGS: 19 15:55:49 -51.632254 0.394671 BFGS: 20 15:55:49 -51.637636 0.434369 BFGS: 21 15:55:49 -51.644533 0.468758 BFGS: 22 15:55:49 -51.653221 0.496631 BFGS: 23 15:55:49 -51.663788 0.517387 BFGS: 24 15:55:49 -51.676195 0.530878 BFGS: 25 15:55:49 -51.690319 0.537255 BFGS: 26 15:55:49 -51.705986 0.536864 BFGS: 27 15:55:49 -51.722995 0.530180 BFGS: 28 15:55:49 -51.741123 0.517768 BFGS: 29 15:55:49 -51.760128 0.500259 BFGS: 30 15:55:50 -51.779760 0.478340 BFGS: 31 15:55:50 -51.799753 0.452735 BFGS: 32 15:55:50 -51.819834 0.424195 BFGS: 33 15:55:50 -51.839724 0.393466 BFGS: 34 15:55:50 -51.859144 0.361269 BFGS: 35 15:55:50 -51.877822 0.328264 BFGS: 36 15:55:50 -51.895500 0.295034 BFGS: 37 15:55:50 -51.911955 0.261980 BFGS: 38 15:55:50 -51.926948 0.229855 BFGS: 39 15:55:50 -51.940369 0.198505 BFGS: 40 15:55:50 -51.952080 0.168411 BFGS: 41 15:55:50 -51.962031 0.139676 BFGS: 42 15:55:50 -51.970220 0.112450 BFGS: 43 15:55:50 -51.976699 0.086806 BFGS: 44 15:55:50 -51.981566 0.062796 BFGS: 45 15:55:50 -51.984955 0.040463 BFGS: 46 15:55:50 -51.987028 0.019931 BFGS: 47 15:55:51 -51.987988 0.028070 BFGS: 48 15:55:51 -51.988180 0.028283 BFGS: 49 15:55:51 -51.988284 0.024257 BFGS: 50 15:55:51 -51.988491 0.009457 BFGS: 51 15:55:51 -51.988551 0.003102 BFGS: 52 15:55:52 -51.988561 0.000551 BFGS: 53 15:55:52 -51.988561 0.000137 BFGS: 54 15:55:52 -51.988561 0.000033 BFGS: 55 15:55:52 -51.988561 0.000004 BFGS: 56 15:55:53 -51.988561 0.000000 BFGS: 57 15:55:53 -51.988561 0.000000 BFGS: 58 15:55:53 -51.988561 0.000000 Minimization converged after 58 steps. Maximum force component: 2.311483257188875e-10 eV/Angstrom Maximum stress component: 1.4773158890373032e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'W', 'W'] basis = [[0.61208143 0.18635763 0. ] [0.38791857 0.81364237 0. ] [0.81364237 0.61208143 0. ] [0.18635763 0.38791857 0. ] [0.11208143 0.68635763 0.5 ] [0.88791857 0.31364237 0.5 ] [0.31364237 0.11208143 0.5 ] [0.68635763 0.88791857 0.5 ] [0. 0. 0. ] [0.5 0.5 0.5 ]] cellpar = Cell([[6.552466264318678, 3.1090413346463703e-18, 1.4687769695901855e-31], [-3.109041334646372e-18, 6.552466264318677, 1.5941020316176213e-17], [-1.0707825152731077e-32, 1.6882281421821133e-17, 2.8440315348126544]]) forces = [[-1.24182174e-11 -2.31148326e-10 -5.62344010e-28] [ 1.24182174e-11 2.31148326e-10 5.62344010e-28] [ 2.31148326e-10 -1.24182174e-11 -3.02639643e-29] [-2.31148326e-10 1.24182174e-11 3.01850897e-29] [-1.24182174e-11 -2.31148326e-10 -5.62344010e-28] [ 1.24182174e-11 2.31148326e-10 5.62344010e-28] [ 2.31148326e-10 -1.24182174e-11 -3.02464366e-29] [-2.31148326e-10 1.24182174e-11 3.01412704e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.47731589e-11 1.47731589e-11 4.53025545e-12 -5.64850994e-28 1.65356498e-34 9.18992956e-47] energy per atom = -5.198856110739833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0