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 10:02:30 -100.020796 1.166221 BFGS: 1 10:02:30 -100.188048 0.969448 BFGS: 2 10:02:30 -100.541008 0.390587 BFGS: 3 10:02:30 -100.670928 0.330884 BFGS: 4 10:02:30 -100.687734 0.278356 BFGS: 5 10:02:30 -100.734094 0.135526 BFGS: 6 10:02:30 -100.737287 0.131205 BFGS: 7 10:02:30 -100.738647 0.128884 BFGS: 8 10:02:30 -100.741137 0.121908 BFGS: 9 10:02:30 -100.746394 0.111004 BFGS: 10 10:02:30 -100.754389 0.117463 BFGS: 11 10:02:30 -100.762497 0.124025 BFGS: 12 10:02:30 -100.768299 0.133368 BFGS: 13 10:02:30 -100.771693 0.137590 BFGS: 14 10:02:30 -100.775587 0.138537 BFGS: 15 10:02:30 -100.779880 0.134393 BFGS: 16 10:02:30 -100.782767 0.125976 BFGS: 17 10:02:30 -100.783949 0.118598 BFGS: 18 10:02:30 -100.784713 0.111688 BFGS: 19 10:02:30 -100.785957 0.098466 BFGS: 20 10:02:30 -100.788237 0.070979 BFGS: 21 10:02:30 -100.791004 0.068369 BFGS: 22 10:02:30 -100.792958 0.033925 BFGS: 23 10:02:30 -100.793365 0.007257 BFGS: 24 10:02:30 -100.793400 0.000862 BFGS: 25 10:02:30 -100.793400 0.000048 BFGS: 26 10:02:30 -100.793400 0.000003 BFGS: 27 10:02:30 -100.793400 0.000000 BFGS: 28 10:02:30 -100.793400 0.000000 BFGS: 29 10:02:31 -100.793400 0.000000 Minimization converged after 29 steps. Maximum force component: 3.6896010355892896e-09 eV/Angstrom Maximum stress component: 4.5040795145061694e-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 = [[5.48802604e-33 7.56455338e-33 2.49495343e-01] [5.00000000e-01 5.00000000e-01 7.49495343e-01] [0.00000000e+00 5.00000000e-01 4.99495343e-01] [5.00000000e-01 0.00000000e+00 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] [1.83718715e-33 0.00000000e+00 7.50504657e-01] [2.63391580e-33 3.02582135e-33 4.17718739e-01] [5.00000000e-01 5.00000000e-01 9.17718739e-01] [5.34614141e-33 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] [0.00000000e+00 0.00000000e+00 5.82281261e-01] [1.86432307e-33 4.53873203e-33 8.29880116e-02] [5.00000000e-01 5.00000000e-01 5.82988012e-01] [3.24788082e-34 5.00000000e-01 3.32988012e-01] [5.00000000e-01 0.00000000e+00 8.32988012e-01] [5.00000000e-01 6.05164270e-32 6.67011988e-01] [3.36924767e-33 5.00000000e-01 1.67011988e-01] [5.00000000e-01 5.00000000e-01 4.17011988e-01] [4.11958860e-33 1.21032854e-32 9.17011988e-01]] cellpar = Cell([[4.073588693463255, 3.1436660173397203e-37, 3.892352390993146e-38], [2.368225044824137e-37, 4.073588693463257, -3.304359608725768e-17], [-2.605825029438578e-37, -1.9899542599470338e-16, 24.01212454504765]]) forces = [[-1.88290715e-32 3.05767415e-26 -3.68960104e-09] [ 3.13817858e-33 3.05770427e-26 -3.68960104e-09] [ 1.88290715e-32 3.05769172e-26 -3.68960104e-09] [ 5.64872144e-32 3.05767415e-26 -3.68960104e-09] [-4.00400002e-47 -3.05768795e-26 3.68960104e-09] [-2.82436072e-32 -3.05769925e-26 3.68960104e-09] [-6.43326609e-32 -3.05768231e-26 3.68960104e-09] [-8.00235537e-32 -3.05767415e-26 3.68960104e-09] [ 5.02108573e-32 -1.21262335e-26 1.46323278e-09] [ 4.07963215e-32 -1.21262335e-26 1.46323278e-09] [-2.82436072e-32 -1.21260578e-26 1.46323278e-09] [-1.56908929e-32 -1.21261833e-26 1.46323278e-09] [ 5.02108573e-32 1.21261959e-26 -1.46323278e-09] [-4.86417680e-32 1.21262461e-26 -1.46323278e-09] [-1.25527143e-32 1.21263340e-26 -1.46323278e-09] [-9.41453574e-33 1.21261582e-26 -1.46323278e-09] [ 4.39345001e-32 -7.37745756e-27 8.90219635e-10] [ 7.53162859e-32 -7.37750777e-27 8.90219635e-10] [ 1.25527143e-31 -7.37735714e-27 8.90219635e-10] [ 2.98126965e-32 -7.37748267e-27 8.90219635e-10] [ 1.09836250e-31 7.37763330e-27 -8.90219635e-10] [ 1.88290715e-32 7.37770861e-27 -8.90219635e-10] [ 1.25527143e-32 7.37755798e-27 -8.90219635e-10] [ 5.02108573e-32 7.37757053e-27 -8.90219635e-10]] stress = [ 4.50407951e-10 4.50407951e-10 1.48593069e-10 -1.94487722e-25 -5.11420428e-47 6.64267930e-62] energy per atom = -4.158902523556286 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0