element(s): ['Al', 'Mg'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1791', '6.0469718', '0.12467986', '0.29233007', '0.95680761'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg'] representative atom coordinates = [[0. 0. 0.24967986] [0. 0. 0.41733007] [0. 0. 0.08180761]] spacegroup = 141 cell = [[4.1791, 0, 0], [0, 4.1791, 0], [0, 0, 25.2709]] ========================================= Step Time Energy fmax BFGS: 0 13:51:07 -65.278012 0.653104 BFGS: 1 13:51:07 -65.359577 0.650342 BFGS: 2 13:51:07 -65.640819 0.638057 BFGS: 3 13:51:07 -65.745050 0.628125 BFGS: 4 13:51:07 -65.767603 0.616991 BFGS: 5 13:51:08 -65.801515 0.590443 BFGS: 6 13:51:08 -65.838611 0.559768 BFGS: 7 13:51:08 -65.878328 0.527497 BFGS: 8 13:51:08 -65.918619 0.494887 BFGS: 9 13:51:08 -65.957528 0.462948 BFGS: 10 13:51:08 -65.993681 0.432636 BFGS: 11 13:51:08 -66.026493 0.404824 BFGS: 12 13:51:08 -66.056162 0.380396 BFGS: 13 13:51:08 -66.083594 0.359905 BFGS: 14 13:51:08 -66.110160 0.343194 BFGS: 15 13:51:08 -66.136968 0.326979 BFGS: 16 13:51:08 -66.163860 0.310896 BFGS: 17 13:51:08 -66.190641 0.294318 BFGS: 18 13:51:08 -66.216924 0.279415 BFGS: 19 13:51:08 -66.242301 0.319603 BFGS: 20 13:51:08 -66.266352 0.349623 BFGS: 21 13:51:08 -66.288701 0.369205 BFGS: 22 13:51:08 -66.309054 0.379107 BFGS: 23 13:51:08 -66.327240 0.380993 BFGS: 24 13:51:08 -66.343240 0.377218 BFGS: 25 13:51:08 -66.357253 0.375273 BFGS: 26 13:51:09 -66.369855 0.396571 BFGS: 27 13:51:09 -66.382381 0.413667 BFGS: 28 13:51:09 -66.393416 0.414857 BFGS: 29 13:51:09 -66.410133 0.399085 BFGS: 30 13:51:09 -66.424995 0.395694 BFGS: 31 13:51:09 -66.440539 0.396291 BFGS: 32 13:51:09 -66.461438 0.370633 BFGS: 33 13:51:09 -66.479084 0.338523 BFGS: 34 13:51:09 -66.493960 0.318941 BFGS: 35 13:51:09 -66.508078 0.320230 BFGS: 36 13:51:09 -66.522045 0.321361 BFGS: 37 13:51:09 -66.536148 0.321692 BFGS: 38 13:51:09 -66.550544 0.320971 BFGS: 39 13:51:09 -66.565319 0.319105 BFGS: 40 13:51:10 -66.580522 0.316066 BFGS: 41 13:51:10 -66.596179 0.311849 BFGS: 42 13:51:10 -66.612299 0.306459 BFGS: 43 13:51:10 -66.628879 0.299907 BFGS: 44 13:51:10 -66.645901 0.292213 BFGS: 45 13:51:11 -66.663327 0.283403 BFGS: 46 13:51:11 -66.681096 0.273507 BFGS: 47 13:51:11 -66.699119 0.262553 BFGS: 48 13:51:11 -66.717275 0.250548 BFGS: 49 13:51:11 -66.735404 0.237467 BFGS: 50 13:51:11 -66.753311 0.223226 BFGS: 51 13:51:11 -66.770763 0.207647 BFGS: 52 13:51:12 -66.787493 0.190418 BFGS: 53 13:51:12 -66.803198 0.171028 BFGS: 54 13:51:12 -66.817389 0.148894 BFGS: 55 13:51:12 -66.828656 0.125364 BFGS: 56 13:51:13 -66.837109 0.100279 BFGS: 57 13:51:13 -66.842985 0.102589 BFGS: 58 13:51:13 -66.846658 0.101631 BFGS: 59 13:51:13 -66.848472 0.095101 BFGS: 60 13:51:13 -66.850081 0.084401 BFGS: 61 13:51:13 -66.851276 0.088760 BFGS: 62 13:51:13 -66.851647 0.094838 BFGS: 63 13:51:14 -66.851738 0.094555 BFGS: 64 13:51:14 -66.851778 0.093738 BFGS: 65 13:51:14 -66.851788 0.093486 BFGS: 66 13:51:14 -66.851832 0.092438 BFGS: 67 13:51:15 -66.851886 0.091505 BFGS: 68 13:51:15 -66.852084 0.088802 BFGS: 69 13:51:15 -66.852529 0.083817 BFGS: 70 13:51:15 -66.853647 0.072953 BFGS: 71 13:51:15 -66.855954 0.061053 BFGS: 72 13:51:16 -66.859431 0.053037 BFGS: 73 13:51:16 -66.863025 0.027849 BFGS: 74 13:51:16 -66.864277 0.007532 BFGS: 75 13:51:16 -66.864451 0.002669 BFGS: 76 13:51:16 -66.864459 0.000303 BFGS: 77 13:51:16 -66.864459 0.000011 BFGS: 78 13:51:17 -66.864459 0.000002 BFGS: 79 13:51:17 -66.864459 0.000000 BFGS: 80 13:51:17 -66.864459 0.000000 BFGS: 81 13:51:17 -66.864459 0.000000 Minimization converged after 81 steps. Maximum force component: 3.145591342575611e-09 eV/Angstrom Maximum stress component: 8.684047545160514e-11 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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[7.49888254e-33 0.00000000e+00 2.50961576e-01] [5.00000000e-01 5.00000000e-01 7.50961576e-01] [0.00000000e+00 5.00000000e-01 5.00961576e-01] [5.00000000e-01 0.00000000e+00 9.61575928e-04] [5.00000000e-01 1.92876188e-32 4.99038424e-01] [0.00000000e+00 5.00000000e-01 9.99038424e-01] [5.00000000e-01 5.00000000e-01 2.49038424e-01] [1.73983944e-32 5.63791935e-32 7.49038424e-01] [1.46059884e-32 0.00000000e+00 4.29036427e-01] [5.00000000e-01 5.00000000e-01 9.29036427e-01] [3.07561490e-32 5.00000000e-01 6.79036427e-01] [5.00000000e-01 0.00000000e+00 1.79036427e-01] [5.00000000e-01 1.85457873e-32 3.20963573e-01] [9.57822047e-33 5.00000000e-01 8.20963573e-01] [5.00000000e-01 5.00000000e-01 7.09635732e-02] [1.97314269e-32 0.00000000e+00 5.70963573e-01] [7.58914765e-34 1.59493771e-32 8.32011271e-02] [5.00000000e-01 5.00000000e-01 5.83201127e-01] [3.68462667e-32 5.00000000e-01 3.33201127e-01] [5.00000000e-01 0.00000000e+00 8.33201127e-01] [5.00000000e-01 0.00000000e+00 6.66798873e-01] [0.00000000e+00 5.00000000e-01 1.66798873e-01] [5.00000000e-01 5.00000000e-01 4.16798873e-01] [0.00000000e+00 0.00000000e+00 9.16798873e-01]] cellpar = Cell([[4.153892006618677, 6.127778713293506e-37, -1.4312887309827117e-36], [1.5197886429197877e-36, 4.153892006618679, -1.396693538464824e-17], [-8.93733655371528e-36, -7.07122150319261e-17, 27.64401580532681]]) forces = [[ 2.56003360e-31 8.04674949e-27 -3.14559134e-09] [ 1.50401974e-31 8.04644228e-27 -3.14559134e-09] [-1.63202142e-31 8.04654468e-27 -3.14559134e-09] [-2.56003360e-31 8.04644228e-27 -3.14559134e-09] [ 1.69002218e-32 -8.04685189e-27 3.14559134e-09] [-9.11011957e-32 -8.04633988e-27 3.14559134e-09] [ 1.40801848e-31 -8.04695429e-27 3.14559134e-09] [ 1.77202326e-31 -8.04593027e-27 3.14559134e-09] [-5.87507711e-32 6.59714486e-28 -2.57906752e-10] [-1.42301868e-31 6.59509683e-28 -2.57906752e-10] [-6.08007980e-32 6.59868088e-28 -2.57906752e-10] [ 6.40008400e-33 6.59509683e-28 -2.57906752e-10] [ 2.33403063e-31 -6.59944889e-28 2.57906752e-10] [ 1.76002310e-31 -6.59791287e-28 2.57906752e-10] [ 1.28001680e-31 -6.59560884e-28 2.57906752e-10] [ 2.83203717e-31 -6.60072890e-28 2.57906752e-10] [-7.54525528e-32 1.58266476e-27 -6.18962286e-10] [-8.36010973e-32 1.58358637e-27 -6.18962286e-10] [-3.26404284e-31 1.58325357e-27 -6.18962286e-10] [ 1.12001470e-32 1.58343277e-27 -6.18962286e-10] [-2.75203612e-31 -1.58312556e-27 6.18962286e-10] [-1.77602331e-31 -1.58317676e-27 6.18962286e-10] [ 9.32012233e-32 -1.58353517e-27 6.18962286e-10] [-1.27201670e-31 -1.58335597e-27 6.18962286e-10]] stress = [-4.78294700e-11 -4.78294700e-11 -8.68404755e-11 -1.18682906e-25 5.36703132e-35 7.33499988e-50] energy per atom = -2.7860191428884113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0