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 17:09:54 -100.020796 1.166221 BFGS: 1 17:09:54 -100.188048 0.969448 BFGS: 2 17:09:54 -100.541008 0.390587 BFGS: 3 17:09:54 -100.670928 0.330884 BFGS: 4 17:09:55 -100.687734 0.278356 BFGS: 5 17:09:55 -100.734094 0.135526 BFGS: 6 17:09:55 -100.737287 0.131205 BFGS: 7 17:09:55 -100.738647 0.128884 BFGS: 8 17:09:56 -100.741137 0.121908 BFGS: 9 17:09:56 -100.746394 0.111004 BFGS: 10 17:09:56 -100.754389 0.117463 BFGS: 11 17:09:56 -100.762497 0.124025 BFGS: 12 17:09:56 -100.768299 0.133368 BFGS: 13 17:09:56 -100.771693 0.137590 BFGS: 14 17:09:56 -100.775587 0.138537 BFGS: 15 17:09:56 -100.779880 0.134393 BFGS: 16 17:09:56 -100.782767 0.125976 BFGS: 17 17:09:56 -100.783949 0.118598 BFGS: 18 17:09:56 -100.784713 0.111688 BFGS: 19 17:09:56 -100.785957 0.098466 BFGS: 20 17:09:56 -100.788237 0.070979 BFGS: 21 17:09:56 -100.791004 0.068369 BFGS: 22 17:09:56 -100.792958 0.033925 BFGS: 23 17:09:56 -100.793365 0.007257 BFGS: 24 17:09:56 -100.793400 0.000862 BFGS: 25 17:09:56 -100.793400 0.000048 BFGS: 26 17:09:56 -100.793400 0.000003 BFGS: 27 17:09:56 -100.793400 0.000000 BFGS: 28 17:09:56 -100.793400 0.000000 BFGS: 29 17:09:56 -100.793400 0.000000 Minimization converged after 29 steps. Maximum force component: 3.689579162712975e-09 eV/Angstrom Maximum stress component: 4.504074271591496e-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 0.00000000e+00 2.49495343e-01] [5.00000000e-01 5.00000000e-01 7.49495343e-01] [6.22867465e-33 5.00000000e-01 4.99495343e-01] [5.00000000e-01 1.21032854e-32 9.99495343e-01] [5.00000000e-01 0.00000000e+00 5.00504657e-01] [2.47133700e-32 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 1.66420174e-32 4.17718739e-01] [5.00000000e-01 5.00000000e-01 9.17718739e-01] [1.60213779e-32 5.00000000e-01 6.67718739e-01] [5.00000000e-01 0.00000000e+00 1.67718739e-01] [5.00000000e-01 0.00000000e+00 3.32281261e-01] [0.00000000e+00 5.00000000e-01 8.32281261e-01] [5.00000000e-01 5.00000000e-01 8.22812613e-02] [1.38012112e-32 6.05164270e-33 5.82281261e-01] [7.22933560e-33 3.78227669e-34 8.29880116e-02] [5.00000000e-01 5.00000000e-01 5.82988012e-01] [3.89414955e-33 5.00000000e-01 3.32988012e-01] [5.00000000e-01 6.05164270e-33 8.32988012e-01] [5.00000000e-01 6.05164270e-33 6.67011988e-01] [6.42534809e-33 5.00000000e-01 1.67011988e-01] [5.00000000e-01 5.00000000e-01 4.17011988e-01] [0.00000000e+00 2.11807495e-32 9.17011988e-01]] cellpar = Cell([[4.073588693463254, 1.765030212441074e-36, -1.0336349727083227e-37], [-1.2319712003424141e-36, 4.073588693463254, 1.85644317361945e-17], [8.85554225015017e-37, 1.1333788109080234e-16, 24.01212454504766]]) forces = [[ 6.27635716e-32 -1.74149026e-26 -3.68957916e-09] [ 5.02108573e-32 -1.74148262e-26 -3.68957916e-09] [-1.36069693e-46 -1.74148230e-26 -3.68957916e-09] [-1.36069693e-46 -1.74148979e-26 -3.68957916e-09] [ 5.02108573e-32 1.74148952e-26 3.68957916e-09] [ 7.53162859e-32 1.74150199e-26 3.68957916e-09] [-3.76581429e-32 1.74149023e-26 3.68957916e-09] [ 3.76581429e-32 1.74148324e-26 3.68957916e-09] [-5.02108573e-32 6.90653003e-27 1.46323794e-09] [-8.78690002e-32 6.90668292e-27 1.46323794e-09] [ 1.25527143e-31 6.90660446e-27 1.46323794e-09] [ 7.53162859e-32 6.90648543e-27 1.46323794e-09] [-5.02108573e-32 -6.90643432e-27 -1.46323794e-09] [-5.02108573e-32 -6.90636381e-27 -1.46323794e-09] [ 2.51054286e-32 -6.90655146e-27 -1.46323794e-09] [ 5.02108573e-32 -6.90657171e-27 -1.46323794e-09] [ 1.25527143e-31 4.20182205e-27 8.90210075e-10] [ 2.51054286e-31 4.20181263e-27 8.90210075e-10] [ 3.28304683e-47 4.20186686e-27 8.90210075e-10] [ 3.28304683e-47 4.20180636e-27 8.90210075e-10] [ 2.00843429e-31 -4.20169652e-27 -8.90210075e-10] [ 1.50632572e-31 -4.20194267e-27 -8.90210075e-10] [ 5.02108573e-32 -4.20201632e-27 -8.90210075e-10] [-1.50632572e-31 -4.20196640e-27 -8.90210075e-10]] stress = [ 4.50407427e-10 4.50407427e-10 1.48592909e-10 -2.92245157e-25 -6.30061148e-35 1.02714149e-49] 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