element(s): ['Al', 'Fe'] AFLOW prototype label: A8B5_cI52_217_cg_ce Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1624', '0.39340784', '0.16697529', '0.64828855', '0.18690585', '0.46395219'] model name: MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Fe'] representative atom coordinates = [[0.39340784 0.39340784 0.39340784] [0.18690585 0.18690585 0.46395219] [0.16697529 0.16697529 0.16697529] [0.64828855 0. 0. ]] spacegroup = 217 cell = [[9.1624, 0, 0], [0, 9.1624, 0], [0, 0, 9.1624]] ========================================= Step Time Energy fmax BFGS: 0 15:59:49 -201.692937 0.739738 BFGS: 1 15:59:49 -201.826188 0.682866 BFGS: 2 15:59:50 -202.306977 0.609259 BFGS: 3 15:59:50 -202.578676 0.604080 BFGS: 4 15:59:50 -202.697577 0.585560 BFGS: 5 15:59:50 -202.760585 0.567332 BFGS: 6 15:59:50 -202.848185 0.543146 BFGS: 7 15:59:51 -202.943325 0.519019 BFGS: 8 15:59:51 -203.042285 0.495021 BFGS: 9 15:59:51 -203.139273 0.470899 BFGS: 10 15:59:51 -203.228301 0.446307 BFGS: 11 15:59:51 -203.304350 0.420935 BFGS: 12 15:59:51 -203.364343 0.394597 BFGS: 13 15:59:51 -203.408152 0.367335 BFGS: 14 15:59:51 -203.439961 0.339541 BFGS: 15 15:59:51 -203.468888 0.312019 BFGS: 16 15:59:51 -203.502862 0.285409 BFGS: 17 15:59:52 -203.543516 0.259755 BFGS: 18 15:59:52 -203.589553 0.234864 BFGS: 19 15:59:52 -203.638990 0.254514 BFGS: 20 15:59:52 -203.689646 0.267641 BFGS: 21 15:59:52 -203.739249 0.270970 BFGS: 22 15:59:52 -203.785593 0.265236 BFGS: 23 15:59:52 -203.826739 0.251045 BFGS: 24 15:59:53 -203.861199 0.228706 BFGS: 25 15:59:53 -203.888069 0.198003 BFGS: 26 15:59:53 -203.907181 0.157715 BFGS: 27 15:59:53 -203.919561 0.103861 BFGS: 28 15:59:53 -203.926613 0.108728 BFGS: 29 15:59:53 -203.935941 0.081841 BFGS: 30 15:59:54 -203.940514 0.038342 BFGS: 31 15:59:54 -203.941588 0.015881 BFGS: 32 15:59:54 -203.941777 0.012602 BFGS: 33 15:59:54 -203.941934 0.011933 BFGS: 34 15:59:54 -203.942158 0.009246 BFGS: 35 15:59:55 -203.942353 0.006988 BFGS: 36 15:59:55 -203.942460 0.004025 BFGS: 37 15:59:55 -203.942490 0.001623 BFGS: 38 15:59:55 -203.942496 0.000915 BFGS: 39 15:59:55 -203.942497 0.000975 BFGS: 40 15:59:55 -203.942498 0.000779 BFGS: 41 15:59:56 -203.942499 0.000559 BFGS: 42 15:59:56 -203.942500 0.000354 BFGS: 43 15:59:56 -203.942500 0.000177 BFGS: 44 15:59:56 -203.942500 0.000090 BFGS: 45 15:59:56 -203.942501 0.000014 BFGS: 46 15:59:56 -203.942501 0.000001 BFGS: 47 15:59:57 -203.942501 0.000000 BFGS: 48 15:59:57 -203.942501 0.000000 BFGS: 49 15:59:57 -203.942501 0.000000 Minimization converged after 49 steps. Maximum force component: 4.722563886246553e-09 eV/Angstrom Maximum stress component: 2.44869414091664e-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', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.38910255 0.38910255 0.38910255] [0.61089745 0.61089745 0.38910255] [0.61089745 0.38910255 0.61089745] [0.38910255 0.61089745 0.61089745] [0.88910255 0.88910255 0.88910255] [0.11089745 0.11089745 0.88910255] [0.11089745 0.88910255 0.11089745] [0.88910255 0.11089745 0.11089745] [0.1839727 0.1839727 0.47259259] [0.8160273 0.8160273 0.47259259] [0.8160273 0.1839727 0.52740741] [0.1839727 0.8160273 0.52740741] [0.47259259 0.1839727 0.1839727 ] [0.47259259 0.8160273 0.8160273 ] [0.52740741 0.8160273 0.1839727 ] [0.52740741 0.1839727 0.8160273 ] [0.1839727 0.47259259 0.1839727 ] [0.8160273 0.47259259 0.8160273 ] [0.1839727 0.52740741 0.8160273 ] [0.8160273 0.52740741 0.1839727 ] [0.6839727 0.6839727 0.97259259] [0.3160273 0.3160273 0.97259259] [0.3160273 0.6839727 0.02740741] [0.6839727 0.3160273 0.02740741] [0.97259259 0.6839727 0.6839727 ] [0.97259259 0.3160273 0.3160273 ] [0.02740741 0.3160273 0.6839727 ] [0.02740741 0.6839727 0.3160273 ] [0.6839727 0.97259259 0.6839727 ] [0.3160273 0.97259259 0.3160273 ] [0.6839727 0.02740741 0.3160273 ] [0.3160273 0.02740741 0.6839727 ] [0.17989917 0.17989917 0.17989917] [0.82010083 0.82010083 0.17989917] [0.82010083 0.17989917 0.82010083] [0.17989917 0.82010083 0.82010083] [0.67989917 0.67989917 0.67989917] [0.32010083 0.32010083 0.67989917] [0.32010083 0.67989917 0.32010083] [0.67989917 0.32010083 0.32010083] [0.64502552 1. 1. ] [0.35497448 1. 1. ] [1. 0.64502552 1. ] [1. 0.35497448 1. ] [1. 1. 0.64502552] [1. 1. 0.35497448] [0.14502552 0.5 0.5 ] [0.85497448 0.5 0.5 ] [0.5 0.14502552 0.5 ] [0.5 0.85497448 0.5 ] [0.5 0.5 0.14502552] [0.5 0.5 0.85497448]] cellpar = Cell([[8.930035856159234, -4.6884680316654596e-32, 8.826721738097024e-33], [-2.3639005959171794e-32, 8.930035856159234, -2.3946096919805558e-17], [1.754834153796109e-32, -2.3946096919805595e-17, 8.930035856159234]]) forces = [[ 4.17045747e-09 4.17045747e-09 4.17045747e-09] [-4.17045747e-09 -4.17045747e-09 4.17045747e-09] [-4.17045747e-09 4.17045747e-09 -4.17045747e-09] [ 4.17045747e-09 -4.17045747e-09 -4.17045747e-09] [ 4.17045747e-09 4.17045747e-09 4.17045747e-09] [-4.17045747e-09 -4.17045747e-09 4.17045747e-09] [-4.17045747e-09 4.17045747e-09 -4.17045747e-09] [ 4.17045747e-09 -4.17045747e-09 -4.17045747e-09] [ 1.34758582e-09 1.34758582e-09 -4.72256389e-09] [-1.34758582e-09 -1.34758582e-09 -4.72256389e-09] [-1.34758582e-09 1.34758582e-09 4.72256389e-09] [ 1.34758582e-09 -1.34758582e-09 4.72256389e-09] [-4.72256389e-09 1.34758582e-09 1.34758582e-09] [-4.72256389e-09 -1.34758582e-09 -1.34758582e-09] [ 4.72256389e-09 -1.34758582e-09 1.34758582e-09] [ 4.72256389e-09 1.34758582e-09 -1.34758582e-09] [ 1.34758582e-09 -4.72256389e-09 1.34758582e-09] [-1.34758582e-09 -4.72256389e-09 -1.34758582e-09] [ 1.34758582e-09 4.72256389e-09 -1.34758582e-09] [-1.34758582e-09 4.72256389e-09 1.34758582e-09] [ 1.34758582e-09 1.34758582e-09 -4.72256389e-09] [-1.34758582e-09 -1.34758582e-09 -4.72256389e-09] [-1.34758582e-09 1.34758582e-09 4.72256389e-09] [ 1.34758582e-09 -1.34758582e-09 4.72256389e-09] [-4.72256389e-09 1.34758582e-09 1.34758582e-09] [-4.72256389e-09 -1.34758582e-09 -1.34758582e-09] [ 4.72256389e-09 -1.34758582e-09 1.34758582e-09] [ 4.72256389e-09 1.34758582e-09 -1.34758582e-09] [ 1.34758582e-09 -4.72256389e-09 1.34758582e-09] [-1.34758582e-09 -4.72256389e-09 -1.34758582e-09] [ 1.34758582e-09 4.72256389e-09 -1.34758582e-09] [-1.34758582e-09 4.72256389e-09 1.34758582e-09] [-2.09087730e-09 -2.09087730e-09 -2.09087730e-09] [ 2.09087730e-09 2.09087730e-09 -2.09087730e-09] [ 2.09087730e-09 -2.09087730e-09 2.09087730e-09] [-2.09087730e-09 2.09087730e-09 2.09087730e-09] [-2.09087730e-09 -2.09087730e-09 -2.09087730e-09] [ 2.09087730e-09 2.09087730e-09 -2.09087730e-09] [ 2.09087730e-09 -2.09087730e-09 2.09087730e-09] [-2.09087730e-09 2.09087730e-09 2.09087730e-09] [ 1.15378872e-09 -7.22342185e-32 4.58629959e-33] [-1.15378872e-09 -7.33807934e-32 1.83451984e-32] [-3.05423393e-42 1.15378872e-09 -3.09398443e-27] [-6.87944938e-33 -1.15378872e-09 3.09383308e-27] [-7.56739432e-32 -3.09391793e-27 1.15378872e-09] [-7.33807934e-32 3.09391105e-27 -1.15378872e-09] [ 1.15378872e-09 -7.33807934e-32 1.14044041e-42] [-1.15378872e-09 -7.33807934e-32 1.83451984e-32] [-3.05423393e-42 1.15378872e-09 -3.09400278e-27] [ 3.05423393e-42 -1.15378872e-09 3.09383767e-27] [-7.33807934e-32 -3.09391105e-27 1.15378872e-09] [-9.17259918e-32 3.09391105e-27 -1.15378872e-09]] stress = [ 2.44869414e-10 2.44869414e-10 2.44869414e-10 6.87655032e-27 -2.57610051e-35 -1.10738559e-51] energy per atom = -3.9219711636216976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0