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: EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 ==== 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 13:54:25 -100.020796 1.1662 BFGS: 1 13:54:25 -100.188048 0.9694 BFGS: 2 13:54:26 -100.541008 0.3906 BFGS: 3 13:54:26 -100.670928 0.3309 BFGS: 4 13:54:26 -100.687734 0.2784 BFGS: 5 13:54:26 -100.734094 0.1355 BFGS: 6 13:54:26 -100.737287 0.1312 BFGS: 7 13:54:26 -100.738647 0.1289 BFGS: 8 13:54:26 -100.741137 0.1219 BFGS: 9 13:54:26 -100.746394 0.1110 BFGS: 10 13:54:26 -100.754389 0.1175 BFGS: 11 13:54:26 -100.762497 0.1240 BFGS: 12 13:54:26 -100.768299 0.1334 BFGS: 13 13:54:26 -100.771693 0.1376 BFGS: 14 13:54:26 -100.775587 0.1385 BFGS: 15 13:54:26 -100.779880 0.1344 BFGS: 16 13:54:26 -100.782767 0.1260 BFGS: 17 13:54:26 -100.783949 0.1186 BFGS: 18 13:54:26 -100.784713 0.1117 BFGS: 19 13:54:26 -100.785957 0.0985 BFGS: 20 13:54:26 -100.788237 0.0710 BFGS: 21 13:54:26 -100.791004 0.0684 BFGS: 22 13:54:26 -100.792958 0.0339 BFGS: 23 13:54:26 -100.793365 0.0073 BFGS: 24 13:54:26 -100.793400 0.0009 BFGS: 25 13:54:26 -100.793400 0.0000 BFGS: 26 13:54:27 -100.793400 0.0000 BFGS: 27 13:54:27 -100.793400 0.0000 BFGS: 28 13:54:27 -100.793400 0.0000 BFGS: 29 13:54:27 -100.793400 0.0000 Minimization converged after 29 steps. Maximum force component: 3.689589601025456e-09 eV/Angstrom Maximum stress component: 4.504070852908822e-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 = [[9.30899171e-33 0.00000000e+00 2.49495343e-01] [5.00000000e-01 5.00000000e-01 7.49495343e-01] [0.00000000e+00 5.00000000e-01 4.99495343e-01] [5.00000000e-01 6.05164270e-33 9.99495343e-01] [5.00000000e-01 0.00000000e+00 5.00504657e-01] [0.00000000e+00 5.00000000e-01 5.04657174e-04] [5.00000000e-01 5.00000000e-01 2.50504657e-01] [0.00000000e+00 0.00000000e+00 7.50504657e-01] [0.00000000e+00 3.02582135e-33 4.17718739e-01] [5.00000000e-01 5.00000000e-01 9.17718739e-01] [0.00000000e+00 5.00000000e-01 6.67718739e-01] [5.00000000e-01 0.00000000e+00 1.67718739e-01] [5.00000000e-01 1.36161961e-32 3.32281261e-01] [8.75503292e-33 5.00000000e-01 8.32281261e-01] [5.00000000e-01 5.00000000e-01 8.22812613e-02] [4.54512277e-33 0.00000000e+00 5.82281261e-01] [0.00000000e+00 7.94278105e-33 8.29880116e-02] [5.00000000e-01 5.00000000e-01 5.82988012e-01] [3.19137716e-33 5.00000000e-01 3.32988012e-01] [5.00000000e-01 0.00000000e+00 8.32988012e-01] [5.00000000e-01 1.51291068e-32 6.67011988e-01] [6.84660364e-33 5.00000000e-01 1.67011988e-01] [5.00000000e-01 5.00000000e-01 4.17011988e-01] [5.72136163e-34 1.21032854e-32 9.17011988e-01]] cellpar = Cell([[4.073588693463253, 6.74109694934427e-37, -7.467195923945432e-39], [1.0131215770309833e-37, 4.073588693463253, 2.5567055054602704e-17], [4.933054267141006e-38, 1.5231252669206712e-16, 24.012124545047662]]) forces = [[-6.27635716e-33 -2.34036106e-26 -3.68958960e-09] [ 5.09954019e-33 -2.34036075e-26 -3.68958960e-09] [-3.13817858e-33 -2.34036201e-26 -3.68958960e-09] [-7.57989810e-48 -2.34036224e-26 -3.68958960e-09] [ 7.57989810e-48 2.34036169e-26 3.68958960e-09] [ 3.13817858e-33 2.34036138e-26 3.68958960e-09] [-9.41453574e-33 2.34036326e-26 3.68958960e-09] [ 6.27635716e-33 2.34036200e-26 3.68958960e-09] [ 4.51113171e-33 9.28150782e-27 1.46323780e-09] [ 9.41453574e-33 9.28155215e-27 1.46323780e-09] [ 1.09836250e-32 9.28153803e-27 1.46323780e-09] [ 1.88290715e-32 9.28153960e-27 1.46323780e-09] [ 5.88408483e-33 -9.28153114e-27 -1.46323780e-09] [ 7.06090180e-33 -9.28155450e-27 -1.46323780e-09] [ 1.25527143e-32 -9.28154626e-27 -1.46323780e-09] [ 1.96136161e-32 -9.28153646e-27 -1.46323780e-09] [-6.27635716e-33 5.64677066e-27 8.90212701e-10] [-2.08885012e-32 5.64674790e-27 8.90212701e-10] [ 2.54486669e-32 5.64674712e-27 8.90212701e-10] [ 2.51054286e-32 5.64673319e-27 8.90212701e-10] [-1.25527143e-32 -5.64673849e-27 -8.90212701e-10] [-1.88290715e-32 -5.64677223e-27 -8.90212701e-10] [-5.49181251e-33 -5.64674790e-27 -8.90212701e-10] [ 9.41453574e-33 -5.64676595e-27 -8.90212701e-10]] stress = [4.50407085e-10 4.50407085e-10 1.48592753e-10 1.13997715e-25 9.68161435e-48 6.00221715e-63] energy per atom = -4.158902523556281 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0