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_002 ==== 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 16:08:17 -65.278012 0.653104 BFGS: 1 16:08:17 -65.359577 0.650342 BFGS: 2 16:08:17 -65.640819 0.638057 BFGS: 3 16:08:17 -65.745050 0.628125 BFGS: 4 16:08:17 -65.767603 0.616991 BFGS: 5 16:08:17 -65.801515 0.590443 BFGS: 6 16:08:17 -65.838611 0.559768 BFGS: 7 16:08:17 -65.878328 0.527497 BFGS: 8 16:08:17 -65.918619 0.494887 BFGS: 9 16:08:17 -65.957528 0.462948 BFGS: 10 16:08:17 -65.993681 0.432636 BFGS: 11 16:08:17 -66.026493 0.404824 BFGS: 12 16:08:17 -66.056162 0.380396 BFGS: 13 16:08:17 -66.083594 0.359905 BFGS: 14 16:08:17 -66.110160 0.343194 BFGS: 15 16:08:17 -66.136968 0.326979 BFGS: 16 16:08:17 -66.163860 0.310896 BFGS: 17 16:08:17 -66.190641 0.294318 BFGS: 18 16:08:18 -66.216924 0.279415 BFGS: 19 16:08:18 -66.242301 0.319603 BFGS: 20 16:08:18 -66.266352 0.349623 BFGS: 21 16:08:18 -66.288701 0.369205 BFGS: 22 16:08:18 -66.309054 0.379107 BFGS: 23 16:08:18 -66.327240 0.380993 BFGS: 24 16:08:18 -66.343240 0.377218 BFGS: 25 16:08:18 -66.357253 0.375273 BFGS: 26 16:08:18 -66.369855 0.396571 BFGS: 27 16:08:18 -66.382381 0.413667 BFGS: 28 16:08:18 -66.393416 0.414857 BFGS: 29 16:08:18 -66.410133 0.399085 BFGS: 30 16:08:18 -66.424995 0.395694 BFGS: 31 16:08:18 -66.440539 0.396291 BFGS: 32 16:08:18 -66.461438 0.370633 BFGS: 33 16:08:18 -66.479084 0.338523 BFGS: 34 16:08:18 -66.493960 0.318941 BFGS: 35 16:08:18 -66.508078 0.320230 BFGS: 36 16:08:18 -66.522045 0.321361 BFGS: 37 16:08:18 -66.536148 0.321692 BFGS: 38 16:08:18 -66.550544 0.320971 BFGS: 39 16:08:18 -66.565319 0.319105 BFGS: 40 16:08:19 -66.580522 0.316066 BFGS: 41 16:08:19 -66.596179 0.311849 BFGS: 42 16:08:19 -66.612299 0.306459 BFGS: 43 16:08:19 -66.628879 0.299907 BFGS: 44 16:08:19 -66.645901 0.292213 BFGS: 45 16:08:19 -66.663327 0.283403 BFGS: 46 16:08:19 -66.681096 0.273507 BFGS: 47 16:08:19 -66.699119 0.262553 BFGS: 48 16:08:19 -66.717275 0.250548 BFGS: 49 16:08:19 -66.735404 0.237467 BFGS: 50 16:08:19 -66.753311 0.223226 BFGS: 51 16:08:19 -66.770763 0.207647 BFGS: 52 16:08:19 -66.787493 0.190418 BFGS: 53 16:08:19 -66.803198 0.171028 BFGS: 54 16:08:19 -66.817389 0.148894 BFGS: 55 16:08:19 -66.828656 0.125364 BFGS: 56 16:08:19 -66.837109 0.100279 BFGS: 57 16:08:19 -66.842985 0.102589 BFGS: 58 16:08:19 -66.846658 0.101631 BFGS: 59 16:08:19 -66.848472 0.095101 BFGS: 60 16:08:19 -66.850081 0.084401 BFGS: 61 16:08:20 -66.851276 0.088760 BFGS: 62 16:08:20 -66.851647 0.094838 BFGS: 63 16:08:20 -66.851738 0.094555 BFGS: 64 16:08:20 -66.851778 0.093738 BFGS: 65 16:08:20 -66.851788 0.093486 BFGS: 66 16:08:20 -66.851832 0.092438 BFGS: 67 16:08:20 -66.851886 0.091505 BFGS: 68 16:08:20 -66.852084 0.088802 BFGS: 69 16:08:20 -66.852529 0.083817 BFGS: 70 16:08:20 -66.853647 0.072953 BFGS: 71 16:08:20 -66.855954 0.061053 BFGS: 72 16:08:20 -66.859431 0.053037 BFGS: 73 16:08:20 -66.863025 0.027849 BFGS: 74 16:08:20 -66.864277 0.007532 BFGS: 75 16:08:20 -66.864451 0.002669 BFGS: 76 16:08:20 -66.864459 0.000303 BFGS: 77 16:08:20 -66.864459 0.000011 BFGS: 78 16:08:20 -66.864459 0.000002 BFGS: 79 16:08:20 -66.864459 0.000000 BFGS: 80 16:08:20 -66.864459 0.000000 BFGS: 81 16:08:21 -66.864459 0.000000 Minimization converged after 81 steps. Maximum force component: 3.145629230615464e-09 eV/Angstrom Maximum stress component: 8.684165970815902e-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 0.00000000e+00 2.50961576e-01] [5.00000000e-01 5.00000000e-01 7.50961576e-01] [3.30175451e-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] [2.60465932e-32 0.00000000e+00 4.29036427e-01] [5.00000000e-01 5.00000000e-01 9.29036427e-01] [3.02258311e-32 5.00000000e-01 6.79036427e-01] [5.00000000e-01 0.00000000e+00 1.79036427e-01] [5.00000000e-01 3.52369959e-33 3.20963573e-01] [7.51013798e-33 5.00000000e-01 8.20963573e-01] [5.00000000e-01 5.00000000e-01 7.09635732e-02] [0.00000000e+00 3.07860070e-32 5.70963573e-01] [2.99810259e-33 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] [2.83740230e-32 5.00000000e-01 1.66798873e-01] [5.00000000e-01 5.00000000e-01 4.16798873e-01] [0.00000000e+00 5.93465195e-33 9.16798873e-01]] cellpar = Cell([[4.153892006618678, -2.503548986215404e-36, -4.968500934500379e-39], [1.1459034288348545e-36, 4.153892006618677, 2.3335159657047696e-18], [6.871565929383572e-53, 1.267191617048961e-17, 27.644015805326777]]) forces = [[-1.53602016e-31 -1.44184258e-27 -3.14562923e-09] [ 2.56003360e-31 -1.44214979e-27 -3.14562923e-09] [-1.02401344e-31 -1.44174018e-27 -3.14562923e-09] [-7.81902682e-63 -1.44133058e-27 -3.14562923e-09] [ 4.60806048e-31 1.44214979e-27 3.14562923e-09] [ 1.53602016e-31 1.44174018e-27 3.14562923e-09] [-1.53602016e-31 1.44163778e-27 3.14562923e-09] [-5.12006720e-32 1.44081857e-27 3.14562923e-09] [ 5.12006720e-32 -1.18124736e-28 -2.57914652e-10] [-1.79202352e-31 -1.18022334e-28 -2.57914652e-10] [ 1.79202352e-31 -1.17715130e-28 -2.57914652e-10] [ 2.30403024e-31 -1.18636743e-28 -2.57914652e-10] [ 3.32804368e-31 1.17971134e-28 2.57914652e-10] [ 7.68010080e-32 1.18534341e-28 2.57914652e-10] [-1.02401344e-31 1.18227137e-28 2.57914652e-10] [-7.68010080e-32 1.18022334e-28 2.57914652e-10] [-7.68010080e-32 -2.83310330e-28 -6.18940204e-10] [ 2.56003360e-32 -2.83924738e-28 -6.18940204e-10] [ 3.58404704e-31 -2.83566333e-28 -6.18940204e-10] [-1.53602016e-31 -2.83515133e-28 -6.18940204e-10] [-1.53602016e-31 2.83822337e-28 6.18940204e-10] [-1.79202352e-31 2.83310330e-28 6.18940204e-10] [-3.07204032e-31 2.83719935e-28 6.18940204e-10] [-4.35205712e-31 2.83566333e-28 6.18940204e-10]] stress = [-4.78298207e-11 -4.78298207e-11 -8.68416597e-11 8.33396840e-29 0.00000000e+00 1.28437754e-63] energy per atom = -2.78601914288841 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0