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 16:18:59 -129.209330 0.2655 BFGS: 1 16:18:59 -129.230116 0.2431 BFGS: 2 16:18:59 -129.342781 0.0560 BFGS: 3 16:18:59 -129.343179 0.0578 BFGS: 4 16:18:59 -129.343673 0.0587 BFGS: 5 16:19:00 -129.345060 0.0592 BFGS: 6 16:19:00 -129.346630 0.0571 BFGS: 7 16:19:00 -129.348015 0.0530 BFGS: 8 16:19:00 -129.348901 0.0481 BFGS: 9 16:19:00 -129.349794 0.0438 BFGS: 10 16:19:00 -129.351723 0.0359 BFGS: 11 16:19:00 -129.354542 0.0298 BFGS: 12 16:19:01 -129.357702 0.0295 BFGS: 13 16:19:01 -129.359344 0.0259 BFGS: 14 16:19:01 -129.359994 0.0278 BFGS: 15 16:19:01 -129.360576 0.0342 BFGS: 16 16:19:01 -129.362035 0.0426 BFGS: 17 16:19:01 -129.365091 0.0497 BFGS: 18 16:19:02 -129.369356 0.0493 BFGS: 19 16:19:02 -129.373142 0.0426 BFGS: 20 16:19:02 -129.376335 0.0315 BFGS: 21 16:19:02 -129.378562 0.0158 BFGS: 22 16:19:03 -129.379137 0.0031 BFGS: 23 16:19:03 -129.379161 0.0012 BFGS: 24 16:19:03 -129.379168 0.0002 BFGS: 25 16:19:03 -129.379168 0.0001 BFGS: 26 16:19:03 -129.379168 0.0000 BFGS: 27 16:19:04 -129.379168 0.0000 BFGS: 28 16:19:04 -129.379168 0.0000 BFGS: 29 16:19:04 -129.379168 0.0000 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