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_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_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 13:51:04 -68.613065 0.115627 BFGS: 1 13:51:04 -68.616140 0.104445 BFGS: 2 13:51:04 -68.634735 0.062728 BFGS: 3 13:51:04 -68.635032 0.061598 BFGS: 4 13:51:04 -68.639054 0.037687 BFGS: 5 13:51:04 -68.639651 0.031794 BFGS: 6 13:51:04 -68.639857 0.029824 BFGS: 7 13:51:05 -68.640000 0.028594 BFGS: 8 13:51:05 -68.640474 0.024180 BFGS: 9 13:51:05 -68.641097 0.026789 BFGS: 10 13:51:05 -68.641687 0.018227 BFGS: 11 13:51:05 -68.641893 0.006640 BFGS: 12 13:51:06 -68.641924 0.005653 BFGS: 13 13:51:06 -68.641931 0.004834 BFGS: 14 13:51:06 -68.641944 0.003580 BFGS: 15 13:51:06 -68.641960 0.003611 BFGS: 16 13:51:06 -68.641971 0.003023 BFGS: 17 13:51:06 -68.641974 0.002460 BFGS: 18 13:51:06 -68.641974 0.002278 BFGS: 19 13:51:06 -68.641974 0.002200 BFGS: 20 13:51:06 -68.641975 0.002020 BFGS: 21 13:51:06 -68.641976 0.001717 BFGS: 22 13:51:07 -68.641980 0.001558 BFGS: 23 13:51:07 -68.641986 0.001546 BFGS: 24 13:51:07 -68.641992 0.001244 BFGS: 25 13:51:07 -68.641995 0.000479 BFGS: 26 13:51:07 -68.641995 0.000080 BFGS: 27 13:51:08 -68.641995 0.000007 BFGS: 28 13:51:08 -68.641995 0.000001 BFGS: 29 13:51:08 -68.641995 0.000000 BFGS: 30 13:51:08 -68.641995 0.000000 Minimization converged after 30 steps. Maximum force component: 1.8888345137541544e-10 eV/Angstrom Maximum stress component: 1.4364456894288745e-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 2.50117011e-01] [5.00000000e-01 5.00000000e-01 7.50117011e-01] [3.65076242e-33 5.00000000e-01 5.00117011e-01] [5.00000000e-01 1.07244917e-32 1.17011211e-04] [5.00000000e-01 9.24525150e-34 4.99882989e-01] [6.25725467e-33 5.00000000e-01 9.99882989e-01] [5.00000000e-01 5.00000000e-01 2.49882989e-01] [0.00000000e+00 2.21886036e-33 7.49882989e-01] [1.03749629e-32 5.91696096e-33 4.18341518e-01] [5.00000000e-01 5.00000000e-01 9.18341518e-01] [5.94842553e-33 5.00000000e-01 6.68341518e-01] [5.00000000e-01 3.60564809e-33 1.68341518e-01] [5.00000000e-01 2.21886036e-33 3.31658482e-01] [0.00000000e+00 5.00000000e-01 8.31658482e-01] [5.00000000e-01 5.00000000e-01 8.16584820e-02] [0.00000000e+00 4.06791066e-33 5.81658482e-01] [0.00000000e+00 1.16952432e-32 8.12149308e-02] [5.00000000e-01 5.00000000e-01 5.81214931e-01] [4.81691332e-33 5.00000000e-01 3.31214931e-01] [5.00000000e-01 3.32829054e-33 8.31214931e-01] [5.00000000e-01 0.00000000e+00 6.68785069e-01] [0.00000000e+00 5.00000000e-01 1.68785069e-01] [5.00000000e-01 5.00000000e-01 4.18785069e-01] [0.00000000e+00 0.00000000e+00 9.18785069e-01]] cellpar = Cell([[4.166311633275061, -1.329958779512211e-37, -1.2231625034729445e-39], [-1.6448599544531155e-37, 4.16631163327506, 2.2216169396213624e-18], [5.3017162352115e-38, 1.3467345343858862e-17, 25.163657407036915]]) forces = [[-8.80135169e-33 -8.29100570e-29 -1.54845000e-10] [-4.61381399e-33 -8.28426552e-29 -1.54845000e-10] [ 1.60480487e-33 -8.28683321e-29 -1.54845000e-10] [ 8.02402433e-34 -8.28795657e-29 -1.54845000e-10] [-9.27777813e-33 8.29549916e-29 1.54845000e-10] [-1.40420426e-32 8.28587033e-29 1.54845000e-10] [-1.60480487e-33 8.28587033e-29 1.54845000e-10] [ 8.42522555e-33 8.28747513e-29 1.54845000e-10] [-1.62486493e-32 -7.46734566e-30 -1.38807268e-11] [-4.01201217e-33 -7.43524956e-30 -1.38807268e-11] [ 1.60480487e-33 -7.45450722e-30 -1.38807268e-11] [-4.01201217e-34 -7.44166878e-30 -1.38807268e-11] [-1.36408414e-32 7.40315347e-30 1.38807268e-11] [-7.22162190e-33 7.41599191e-30 1.38807268e-11] [ 1.54462468e-32 7.43845917e-30 1.38807268e-11] [ 2.92876888e-32 7.44487839e-30 1.38807268e-11] [-4.10228244e-32 1.01069333e-28 1.88883451e-10] [ 9.62882920e-33 1.01146364e-28 1.88883451e-10] [-3.10178691e-32 1.01017979e-28 1.88883451e-10] [ 3.61081095e-33 1.01104639e-28 1.88883451e-10] [-3.74120134e-32 -1.01114268e-28 -1.88883451e-10] [-6.61982007e-32 -1.01085381e-28 -1.88883451e-10] [-8.02402433e-33 -1.01030818e-28 -1.88883451e-10] [ 1.36408414e-32 -1.01095010e-28 -1.88883451e-10]] stress = [ 7.66323940e-13 7.66323940e-13 1.43644569e-11 1.40864193e-29 2.57183443e-35 -9.91627878e-67] energy per atom = -2.860083130563907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0