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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 16:07:44 -65.278012 0.653104 BFGS: 1 16:07:44 -65.359577 0.650342 BFGS: 2 16:07:44 -65.640819 0.638057 BFGS: 3 16:07:44 -65.745050 0.628125 BFGS: 4 16:07:44 -65.767603 0.616991 BFGS: 5 16:07:44 -65.801515 0.590443 BFGS: 6 16:07:44 -65.838611 0.559768 BFGS: 7 16:07:44 -65.878328 0.527497 BFGS: 8 16:07:45 -65.918619 0.494886 BFGS: 9 16:07:45 -65.957528 0.462948 BFGS: 10 16:07:45 -65.993681 0.432636 BFGS: 11 16:07:45 -66.026493 0.404824 BFGS: 12 16:07:45 -66.056162 0.380396 BFGS: 13 16:07:45 -66.083594 0.359905 BFGS: 14 16:07:45 -66.110160 0.343194 BFGS: 15 16:07:45 -66.136968 0.326979 BFGS: 16 16:07:45 -66.163860 0.310896 BFGS: 17 16:07:46 -66.190641 0.294318 BFGS: 18 16:07:46 -66.216924 0.279415 BFGS: 19 16:07:46 -66.242301 0.319603 BFGS: 20 16:07:46 -66.266352 0.349623 BFGS: 21 16:07:46 -66.288701 0.369205 BFGS: 22 16:07:46 -66.309054 0.379107 BFGS: 23 16:07:46 -66.327240 0.380993 BFGS: 24 16:07:46 -66.343240 0.377218 BFGS: 25 16:07:46 -66.357253 0.375273 BFGS: 26 16:07:46 -66.369855 0.396571 BFGS: 27 16:07:46 -66.382381 0.413667 BFGS: 28 16:07:46 -66.393416 0.414857 BFGS: 29 16:07:46 -66.410133 0.399085 BFGS: 30 16:07:46 -66.424994 0.395696 BFGS: 31 16:07:46 -66.440538 0.396293 BFGS: 32 16:07:46 -66.461436 0.370635 BFGS: 33 16:07:46 -66.479082 0.338526 BFGS: 34 16:07:47 -66.493958 0.318944 BFGS: 35 16:07:47 -66.508076 0.320233 BFGS: 36 16:07:47 -66.522043 0.321364 BFGS: 37 16:07:47 -66.536145 0.321695 BFGS: 38 16:07:47 -66.550541 0.320974 BFGS: 39 16:07:47 -66.565316 0.319108 BFGS: 40 16:07:47 -66.580519 0.316069 BFGS: 41 16:07:47 -66.596175 0.311853 BFGS: 42 16:07:47 -66.612295 0.306463 BFGS: 43 16:07:47 -66.628875 0.299911 BFGS: 44 16:07:47 -66.645896 0.292217 BFGS: 45 16:07:47 -66.663322 0.283407 BFGS: 46 16:07:47 -66.681091 0.273512 BFGS: 47 16:07:47 -66.699114 0.262558 BFGS: 48 16:07:47 -66.717269 0.250554 BFGS: 49 16:07:48 -66.735398 0.237474 BFGS: 50 16:07:48 -66.753305 0.223233 BFGS: 51 16:07:48 -66.770757 0.207654 BFGS: 52 16:07:48 -66.787487 0.190425 BFGS: 53 16:07:48 -66.803192 0.171036 BFGS: 54 16:07:48 -66.817384 0.148902 BFGS: 55 16:07:48 -66.828652 0.125372 BFGS: 56 16:07:48 -66.837105 0.100288 BFGS: 57 16:07:48 -66.842982 0.102595 BFGS: 58 16:07:48 -66.846655 0.101638 BFGS: 59 16:07:48 -66.848470 0.095109 BFGS: 60 16:07:48 -66.850078 0.084411 BFGS: 61 16:07:48 -66.851273 0.088766 BFGS: 62 16:07:48 -66.851644 0.094848 BFGS: 63 16:07:48 -66.851735 0.094566 BFGS: 64 16:07:48 -66.851776 0.093748 BFGS: 65 16:07:49 -66.851786 0.093496 BFGS: 66 16:07:49 -66.851829 0.092448 BFGS: 67 16:07:49 -66.851883 0.091515 BFGS: 68 16:07:49 -66.852082 0.088810 BFGS: 69 16:07:49 -66.852527 0.083824 BFGS: 70 16:07:49 -66.853645 0.072956 BFGS: 71 16:07:49 -66.855953 0.061058 BFGS: 72 16:07:49 -66.859430 0.053038 BFGS: 73 16:07:49 -66.863026 0.027845 BFGS: 74 16:07:49 -66.864278 0.007533 BFGS: 75 16:07:49 -66.864451 0.002668 BFGS: 76 16:07:49 -66.864459 0.000303 BFGS: 77 16:07:49 -66.864459 0.000011 BFGS: 78 16:07:49 -66.864459 0.000002 BFGS: 79 16:07:50 -66.864459 0.000000 BFGS: 80 16:07:50 -66.864459 0.000000 BFGS: 81 16:07:50 -66.864459 0.000000 Minimization converged after 81 steps. Maximum force component: 3.1233261737678944e-09 eV/Angstrom Maximum stress component: 8.620959036338581e-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 = [[0.00000000e+00 1.92876188e-32 2.50961576e-01] [5.00000000e-01 5.00000000e-01 7.50961576e-01] [1.33461655e-32 5.00000000e-01 5.00961576e-01] [5.00000000e-01 0.00000000e+00 9.61575928e-04] [5.00000000e-01 0.00000000e+00 4.99038424e-01] [0.00000000e+00 5.00000000e-01 9.99038424e-01] [5.00000000e-01 5.00000000e-01 2.49038424e-01] [0.00000000e+00 0.00000000e+00 7.49038424e-01] [3.70903314e-32 0.00000000e+00 4.29036427e-01] [5.00000000e-01 5.00000000e-01 9.29036427e-01] [0.00000000e+00 5.00000000e-01 6.79036427e-01] [5.00000000e-01 0.00000000e+00 1.79036427e-01] [5.00000000e-01 0.00000000e+00 3.20963573e-01] [0.00000000e+00 5.00000000e-01 8.20963573e-01] [5.00000000e-01 5.00000000e-01 7.09635732e-02] [2.64178564e-32 5.93465195e-33 5.70963573e-01] [0.00000000e+00 0.00000000e+00 8.32011271e-02] [5.00000000e-01 5.00000000e-01 5.83201127e-01] [0.00000000e+00 5.00000000e-01 3.33201127e-01] [5.00000000e-01 0.00000000e+00 8.33201127e-01] [5.00000000e-01 0.00000000e+00 6.66798873e-01] [1.21666239e-32 5.00000000e-01 1.66798873e-01] [5.00000000e-01 5.00000000e-01 4.16798873e-01] [0.00000000e+00 1.78039558e-32 9.16798873e-01]] cellpar = Cell([[4.153892006619414, 9.338065882857723e-36, -3.2056485149373873e-38], [1.5418995996107892e-37, 4.153892006619421, -3.322537983673766e-17], [-4.049237031143297e-39, -1.8410546016597979e-16, 27.644015805349547]]) forces = [[-5.12006720e-32 2.08009232e-26 -3.12332617e-09] [ 2.04802688e-31 2.08005264e-26 -3.12332617e-09] [-1.53602016e-31 2.08014992e-26 -3.12332617e-09] [-4.09605376e-31 2.08006544e-26 -3.12332617e-09] [ 5.12006720e-32 -2.08006672e-26 3.12332617e-09] [-4.57498219e-49 -2.08011920e-26 3.12332617e-09] [ 4.09605376e-31 -2.08008592e-26 3.12332617e-09] [ 2.04802688e-31 -2.08008592e-26 3.12332617e-09] [-1.53602016e-31 1.71108251e-27 -2.56918673e-10] [-1.02401344e-31 1.71123611e-27 -2.56918673e-10] [-2.04802688e-31 1.71140252e-27 -2.56918673e-10] [-1.02401344e-31 1.71147932e-27 -2.56918673e-10] [-5.12006720e-32 -1.71124891e-27 2.56918673e-10] [-5.12006720e-32 -1.71121051e-27 2.56918673e-10] [-1.02401344e-31 -1.71119771e-27 2.56918673e-10] [-5.12006720e-32 -1.71066011e-27 2.56918673e-10] [-1.53602016e-31 4.17301300e-27 -6.26544942e-10] [-1.53602016e-31 4.17270579e-27 -6.26544942e-10] [ 1.02401344e-31 4.17260979e-27 -6.26544942e-10] [-1.02401344e-31 4.17301300e-27 -6.26544942e-10] [ 5.12006720e-32 -4.17297460e-27 6.26544942e-10] [-1.02401344e-31 -4.17297460e-27 6.26544942e-10] [ 5.12006720e-32 -4.17260339e-27 6.26544942e-10] [-1.02401344e-31 -4.17289779e-27 6.26544942e-10]] stress = [-4.75300513e-11 -4.75300513e-11 -8.62095904e-11 -3.48915445e-27 5.52305306e-49 1.00647289e-64] energy per atom = -2.7860191428884122 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0