element(s): ['Al', 'Ti'] 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: ['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467'] model name: MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0.24988557] [0. 0. 0.4138066 ] [0. 0. 0.07834467]] spacegroup = 141 cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]] ========================================= Step Time Energy fmax BFGS: 0 10:02:42 -100.716688 1.051199 BFGS: 1 10:02:42 -100.838068 0.862010 BFGS: 2 10:02:42 -101.087614 0.269431 BFGS: 3 10:02:42 -101.132589 0.219819 BFGS: 4 10:02:42 -101.139713 0.198424 BFGS: 5 10:02:42 -101.161338 0.111614 BFGS: 6 10:02:42 -101.168054 0.099329 BFGS: 7 10:02:43 -101.169734 0.099949 BFGS: 8 10:02:43 -101.170132 0.097924 BFGS: 9 10:02:43 -101.170999 0.093301 BFGS: 10 10:02:43 -101.172710 0.085259 BFGS: 11 10:02:43 -101.175847 0.074649 BFGS: 12 10:02:43 -101.179561 0.063459 BFGS: 13 10:02:43 -101.182202 0.075066 BFGS: 14 10:02:43 -101.183544 0.068184 BFGS: 15 10:02:43 -101.184653 0.052329 BFGS: 16 10:02:43 -101.186073 0.044184 BFGS: 17 10:02:43 -101.187231 0.031410 BFGS: 18 10:02:43 -101.187660 0.020717 BFGS: 19 10:02:43 -101.187731 0.018175 BFGS: 20 10:02:43 -101.187752 0.017297 BFGS: 21 10:02:43 -101.187797 0.015111 BFGS: 22 10:02:43 -101.187875 0.010590 BFGS: 23 10:02:43 -101.187968 0.007655 BFGS: 24 10:02:43 -101.188019 0.003433 BFGS: 25 10:02:43 -101.188029 0.000687 BFGS: 26 10:02:43 -101.188029 0.000102 BFGS: 27 10:02:43 -101.188030 0.000005 BFGS: 28 10:02:43 -101.188030 0.000000 BFGS: 29 10:02:43 -101.188030 0.000000 Minimization converged after 29 steps. Maximum force component: 3.835484743827318e-09 eV/Angstrom Maximum stress component: 1.4475700311849425e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 1.46654600e-32 2.49327294e-01] [5.00000000e-01 5.00000000e-01 7.49327294e-01] [0.00000000e+00 5.00000000e-01 4.99327294e-01] [5.00000000e-01 5.33289454e-33 9.99327294e-01] [5.00000000e-01 0.00000000e+00 5.00672706e-01] [0.00000000e+00 5.00000000e-01 6.72705595e-04] [5.00000000e-01 5.00000000e-01 2.50672706e-01] [0.00000000e+00 0.00000000e+00 7.50672706e-01] [2.78044360e-33 1.14276312e-33 4.16481200e-01] [5.00000000e-01 5.00000000e-01 9.16481200e-01] [0.00000000e+00 5.00000000e-01 6.66481200e-01] [5.00000000e-01 0.00000000e+00 1.66481200e-01] [5.00000000e-01 0.00000000e+00 3.33518800e-01] [0.00000000e+00 5.00000000e-01 8.33518800e-01] [5.00000000e-01 5.00000000e-01 8.35187995e-02] [0.00000000e+00 0.00000000e+00 5.83518800e-01] [0.00000000e+00 0.00000000e+00 8.23351150e-02] [5.00000000e-01 5.00000000e-01 5.82335115e-01] [0.00000000e+00 5.00000000e-01 3.32335115e-01] [5.00000000e-01 0.00000000e+00 8.32335115e-01] [5.00000000e-01 1.14276312e-33 6.67664885e-01] [2.04497465e-33 5.00000000e-01 1.67664885e-01] [5.00000000e-01 5.00000000e-01 4.17664885e-01] [0.00000000e+00 0.00000000e+00 9.17664885e-01]] cellpar = Cell([[4.044785662437925, -1.155436418564693e-37, -2.4527929082030062e-39], [-1.7058350161953565e-37, 4.044785662437926, 3.1362450053472662e-18], [3.143615224678409e-38, 1.982907854814893e-17, 24.175000697925913]]) forces = [[ 3.11598953e-32 2.38019953e-27 2.90182023e-09] [ 2.25909241e-32 2.38011228e-27 2.90182023e-09] [ 6.23197906e-32 2.38015591e-27 2.90182023e-09] [ 1.86959372e-32 2.38015591e-27 2.90182023e-09] [-4.67398430e-33 -2.38021355e-27 -2.90182023e-09] [-1.55799477e-33 -2.38020576e-27 -2.90182023e-09] [-1.24639581e-32 -2.38014656e-27 -2.90182023e-09] [-3.77340476e-48 -2.38015591e-27 -2.90182023e-09] [ 9.01992033e-49 5.68952292e-28 6.93649078e-10] [-3.89498691e-33 5.68942944e-28 6.93649078e-10] [-6.23197906e-33 5.68949176e-28 6.93649078e-10] [-1.24639581e-32 5.68951513e-28 6.93649078e-10] [ 2.92124018e-33 -5.68952292e-28 -6.93649078e-10] [ 4.67398430e-33 -5.68942944e-28 -6.93649078e-10] [-3.11598953e-33 -5.68967872e-28 -6.93649078e-10] [-9.01992033e-49 -5.68961640e-28 -6.93649078e-10] [ 1.24639581e-32 -3.14598870e-27 -3.83548474e-09] [ 6.23197906e-33 -3.14598324e-27 -3.83548474e-09] [-1.86959372e-32 -3.14601986e-27 -3.83548474e-09] [-2.49279162e-32 -3.14598091e-27 -3.83548474e-09] [-2.49279162e-32 3.14598246e-27 3.83548474e-09] [-1.24639581e-32 3.14598246e-27 3.83548474e-09] [-6.23197906e-33 3.14600116e-27 3.83548474e-09] [-9.34796859e-33 3.14595754e-27 3.83548474e-09]] stress = [1.44757003e-10 1.44757003e-10 1.08807566e-10 8.69695097e-26 3.15136321e-35 2.44099505e-50] energy per atom = -4.216167896206007 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0