element(s): ['Al', 'Mg'] AFLOW prototype label: A14B13_cI54_229_ef_ah Parameter names: ['a', 'x2', 'x3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1979', '0.30143022', '0.82851949', '0.65593532'] model name: EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg', 'Mg'] representative atom coordinates = [[0.30143022 0. 0. ] [0.32851949 0.32851949 0.32851949] [0. 0. 0. ] [0. 0.65593532 0.65593532]] spacegroup = 229 cell = [[10.1979, 0, 0], [0, 10.1979, 0], [0, 0, 10.1979]] ========================================= Step Time Energy fmax BFGS: 0 14:19:11 -129.209330 0.265542 BFGS: 1 14:19:12 -129.230116 0.243064 BFGS: 2 14:19:12 -129.342781 0.055951 BFGS: 3 14:19:13 -129.343179 0.057768 BFGS: 4 14:19:14 -129.343673 0.058696 BFGS: 5 14:19:14 -129.345060 0.059176 BFGS: 6 14:19:15 -129.346630 0.057088 BFGS: 7 14:19:15 -129.348015 0.053036 BFGS: 8 14:19:16 -129.348901 0.048070 BFGS: 9 14:19:17 -129.349794 0.043833 BFGS: 10 14:19:18 -129.351723 0.035939 BFGS: 11 14:19:18 -129.354542 0.029828 BFGS: 12 14:19:19 -129.357702 0.029460 BFGS: 13 14:19:20 -129.359344 0.025895 BFGS: 14 14:19:20 -129.359994 0.027760 BFGS: 15 14:19:21 -129.360576 0.034248 BFGS: 16 14:19:22 -129.362035 0.042582 BFGS: 17 14:19:23 -129.365091 0.049706 BFGS: 18 14:19:23 -129.369356 0.049281 BFGS: 19 14:19:24 -129.373142 0.042574 BFGS: 20 14:19:24 -129.376335 0.031506 BFGS: 21 14:19:25 -129.378562 0.015779 BFGS: 22 14:19:26 -129.379137 0.003138 BFGS: 23 14:19:27 -129.379161 0.001228 BFGS: 24 14:19:27 -129.379168 0.000186 BFGS: 25 14:19:28 -129.379168 0.000051 BFGS: 26 14:19:29 -129.379168 0.000002 BFGS: 27 14:19:29 -129.379168 0.000000 BFGS: 28 14:19:30 -129.379168 0.000000 BFGS: 29 14:19:30 -129.379168 0.000000 Minimization converged after 29 steps. Maximum force component: 3.3124562972472037e-09 eV/Angstrom Maximum stress component: 1.0752540626453422e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[3.07330617e-01 0.00000000e+00 0.00000000e+00] [6.92669383e-01 1.41378181e-36 1.53772385e-37] [4.35471234e-17 3.07330617e-01 0.00000000e+00] [4.35471234e-17 6.92669383e-01 7.61809475e-35] [4.35471234e-17 0.00000000e+00 3.07330617e-01] [4.35471234e-17 0.00000000e+00 6.92669383e-01] [8.07330617e-01 5.00000000e-01 5.00000000e-01] [1.92669383e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.07330617e-01 5.00000000e-01] [5.00000000e-01 1.92669383e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.07330617e-01] [5.00000000e-01 5.00000000e-01 1.92669383e-01] [3.28325173e-01 3.28325173e-01 3.28325173e-01] [6.71674827e-01 6.71674827e-01 3.28325173e-01] [6.71674827e-01 3.28325173e-01 6.71674827e-01] [3.28325173e-01 6.71674827e-01 6.71674827e-01] [3.28325173e-01 3.28325173e-01 6.71674827e-01] [6.71674827e-01 6.71674827e-01 6.71674827e-01] [3.28325173e-01 6.71674827e-01 3.28325173e-01] [6.71674827e-01 3.28325173e-01 3.28325173e-01] [8.28325173e-01 8.28325173e-01 8.28325173e-01] [1.71674827e-01 1.71674827e-01 8.28325173e-01] [1.71674827e-01 8.28325173e-01 1.71674827e-01] [8.28325173e-01 1.71674827e-01 1.71674827e-01] [8.28325173e-01 8.28325173e-01 1.71674827e-01] [1.71674827e-01 1.71674827e-01 1.71674827e-01] [8.28325173e-01 1.71674827e-01 8.28325173e-01] [1.71674827e-01 8.28325173e-01 8.28325173e-01] [4.35471234e-17 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.56589955e-01 6.56589955e-01] [4.35471234e-17 3.43410045e-01 6.56589955e-01] [2.19036184e-37 6.56589955e-01 3.43410045e-01] [7.96859836e-37 3.43410045e-01 3.43410045e-01] [6.56589955e-01 0.00000000e+00 6.56589955e-01] [6.56589955e-01 7.61809475e-35 3.43410045e-01] [3.43410045e-01 0.00000000e+00 6.56589955e-01] [3.43410045e-01 0.00000000e+00 3.43410045e-01] [6.56589955e-01 6.56589955e-01 7.61809475e-35] [3.43410045e-01 6.56589955e-01 0.00000000e+00] [6.56589955e-01 3.43410045e-01 3.80904738e-35] [3.43410045e-01 3.43410045e-01 1.14271421e-34] [5.00000000e-01 1.56589955e-01 1.56589955e-01] [5.00000000e-01 8.43410045e-01 1.56589955e-01] [5.00000000e-01 1.56589955e-01 8.43410045e-01] [5.00000000e-01 8.43410045e-01 8.43410045e-01] [1.56589955e-01 5.00000000e-01 1.56589955e-01] [1.56589955e-01 5.00000000e-01 8.43410045e-01] [8.43410045e-01 5.00000000e-01 1.56589955e-01] [8.43410045e-01 5.00000000e-01 8.43410045e-01] [1.56589955e-01 1.56589955e-01 5.00000000e-01] [8.43410045e-01 1.56589955e-01 5.00000000e-01] [1.56589955e-01 8.43410045e-01 5.00000000e-01] [8.43410045e-01 8.43410045e-01 5.00000000e-01]] cellpar = Cell([[10.112396902046548, 2.4328858483189778e-32, -4.490705410307939e-32], [7.678857102123761e-32, 10.112396902046548, -7.34659694332006e-18], [2.3085040635192003e-32, -7.346596943320113e-18, 10.112396902046548]]) forces = [[ 3.31245630e-09 -1.03870763e-32 1.03870763e-32] [-3.31245630e-09 3.11612288e-32 1.47099303e-41] [-3.11612288e-32 3.31245630e-09 -2.40649043e-27] [ 1.03870762e-32 -3.31245630e-09 2.40646965e-27] [ 7.56182624e-42 -2.40651120e-27 3.31245630e-09] [-1.03870763e-32 2.40648004e-27 -3.31245630e-09] [ 3.31245630e-09 -1.55806144e-32 -3.11612288e-32] [-3.31245630e-09 -7.96925608e-42 1.47099304e-41] [ 9.08869176e-33 3.31245630e-09 -2.40647485e-27] [ 2.07741525e-32 -3.31245630e-09 2.40648523e-27] [ 5.19353814e-33 -2.40651120e-27 3.31245630e-09] [ 5.19353813e-33 2.40648004e-27 -3.31245630e-09] [ 1.13507613e-09 1.13507613e-09 1.13507613e-09] [-1.13507613e-09 -1.13507613e-09 1.13507613e-09] [-1.13507613e-09 1.13507613e-09 -1.13507613e-09] [ 1.13507613e-09 -1.13507613e-09 -1.13507613e-09] [ 1.13507613e-09 1.13507613e-09 -1.13507613e-09] [-1.13507613e-09 -1.13507613e-09 -1.13507613e-09] [ 1.13507613e-09 -1.13507613e-09 1.13507613e-09] [-1.13507613e-09 1.13507613e-09 1.13507613e-09] [ 1.13507613e-09 1.13507613e-09 1.13507613e-09] [-1.13507613e-09 -1.13507613e-09 1.13507613e-09] [-1.13507613e-09 1.13507613e-09 -1.13507613e-09] [ 1.13507613e-09 -1.13507613e-09 -1.13507613e-09] [ 1.13507613e-09 1.13507613e-09 -1.13507613e-09] [-1.13507613e-09 -1.13507613e-09 -1.13507613e-09] [ 1.13507613e-09 -1.13507613e-09 1.13507613e-09] [-1.13507613e-09 1.13507613e-09 1.13507613e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.11612288e-32 -1.53837059e-09 -1.53837059e-09] [ 1.03870763e-32 1.53837059e-09 -1.53837059e-09] [-3.11612288e-32 -1.53837059e-09 1.53837059e-09] [ 2.07741526e-32 1.53837059e-09 1.53837059e-09] [-1.53837059e-09 1.11762758e-27 -1.53837059e-09] [-1.53837059e-09 -1.11760681e-27 1.53837059e-09] [ 1.53837059e-09 1.11759642e-27 -1.53837059e-09] [ 1.53837059e-09 -1.11760681e-27 1.53837059e-09] [-1.53837059e-09 -1.53837059e-09 1.11762758e-27] [ 1.53837059e-09 -1.53837059e-09 1.11763797e-27] [-1.53837059e-09 1.53837059e-09 -1.11763797e-27] [ 1.53837059e-09 1.53837059e-09 -1.11757565e-27] [ 3.11612288e-32 -1.53837059e-09 -1.53837059e-09] [ 1.03870763e-32 1.53837059e-09 -1.53837059e-09] [-3.11612288e-32 -1.53837059e-09 1.53837059e-09] [ 2.07741526e-32 1.53837059e-09 1.53837059e-09] [-1.53837059e-09 1.11762758e-27 -1.53837059e-09] [-1.53837059e-09 -1.11760681e-27 1.53837059e-09] [ 1.53837059e-09 1.11759642e-27 -1.53837059e-09] [ 1.53837059e-09 -1.11760681e-27 1.53837059e-09] [-1.53837059e-09 -1.53837059e-09 1.11762758e-27] [ 1.53837059e-09 -1.53837059e-09 1.11763797e-27] [-1.53837059e-09 1.53837059e-09 -1.11763797e-27] [ 1.53837059e-09 1.53837059e-09 -1.11757565e-27]] stress = [-1.07525406e-10 -1.07525406e-10 -1.07525406e-10 2.73024788e-27 2.00891238e-35 -1.19878318e-51] energy per atom = -2.3959105251002257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0