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: Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 ==== 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 10:02:11 -95.973582 1.925361 BFGS: 1 10:02:11 -96.431470 1.641968 BFGS: 2 10:02:11 -97.036129 0.852773 BFGS: 3 10:02:11 -97.241013 0.714118 BFGS: 4 10:02:12 -97.267137 0.698905 BFGS: 5 10:02:12 -97.376051 0.630661 BFGS: 6 10:02:12 -97.467541 0.584201 BFGS: 7 10:02:12 -97.545448 0.529174 BFGS: 8 10:02:12 -97.610818 0.468688 BFGS: 9 10:02:12 -97.664649 0.404259 BFGS: 10 10:02:12 -97.707753 0.336870 BFGS: 11 10:02:12 -97.740985 0.267264 BFGS: 12 10:02:12 -97.765407 0.207660 BFGS: 13 10:02:12 -97.782509 0.212141 BFGS: 14 10:02:12 -97.794779 0.194388 BFGS: 15 10:02:12 -97.803792 0.152696 BFGS: 16 10:02:12 -97.814912 0.064327 BFGS: 17 10:02:12 -97.819267 0.069538 BFGS: 18 10:02:12 -97.820609 0.060369 BFGS: 19 10:02:12 -97.821300 0.048835 BFGS: 20 10:02:12 -97.822339 0.040372 BFGS: 21 10:02:12 -97.823114 0.034659 BFGS: 22 10:02:12 -97.823366 0.023373 BFGS: 23 10:02:12 -97.823401 0.018336 BFGS: 24 10:02:12 -97.823413 0.016732 BFGS: 25 10:02:12 -97.823444 0.013502 BFGS: 26 10:02:12 -97.823508 0.013157 BFGS: 27 10:02:12 -97.823619 0.011827 BFGS: 28 10:02:12 -97.823730 0.006937 BFGS: 29 10:02:12 -97.823780 0.002774 BFGS: 30 10:02:12 -97.823788 0.000695 BFGS: 31 10:02:12 -97.823788 0.000052 BFGS: 32 10:02:12 -97.823788 0.000003 BFGS: 33 10:02:12 -97.823788 0.000000 BFGS: 34 10:02:12 -97.823788 0.000000 BFGS: 35 10:02:12 -97.823788 0.000000 BFGS: 36 10:02:12 -97.823788 0.000000 Minimization converged after 36 steps. Maximum force component: 8.700341445552763e-09 eV/Angstrom Maximum stress component: 8.941387101068645e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[4.21704715e-33 6.27977844e-33 2.49178443e-01] [5.00000000e-01 5.00000000e-01 7.49178443e-01] [1.27578080e-32 5.00000000e-01 4.99178443e-01] [5.00000000e-01 0.00000000e+00 9.99178443e-01] [5.00000000e-01 0.00000000e+00 5.00821557e-01] [8.22395584e-33 5.00000000e-01 8.21556929e-04] [5.00000000e-01 5.00000000e-01 2.50821557e-01] [0.00000000e+00 0.00000000e+00 7.50821557e-01] [0.00000000e+00 0.00000000e+00 4.15777824e-01] [5.00000000e-01 5.00000000e-01 9.15777824e-01] [4.87737905e-33 5.00000000e-01 6.65777824e-01] [5.00000000e-01 3.13988922e-33 1.65777824e-01] [5.00000000e-01 0.00000000e+00 3.34222176e-01] [2.30585408e-34 5.00000000e-01 8.34222176e-01] [5.00000000e-01 5.00000000e-01 8.42221763e-02] [1.41058650e-32 0.00000000e+00 5.84222176e-01] [0.00000000e+00 1.25595569e-32 8.28206269e-02] [5.00000000e-01 5.00000000e-01 5.82820627e-01] [0.00000000e+00 5.00000000e-01 3.32820627e-01] [5.00000000e-01 0.00000000e+00 8.32820627e-01] [5.00000000e-01 2.51191138e-32 6.67179373e-01] [0.00000000e+00 5.00000000e-01 1.67179373e-01] [5.00000000e-01 5.00000000e-01 4.17179373e-01] [2.50417275e-34 0.00000000e+00 9.17179373e-01]] cellpar = Cell([[3.9256008002483953, -4.846472936508558e-37, -3.660957921758209e-38], [1.1064167938979329e-36, 3.9256008002483957, 5.584184323141355e-17], [1.5147617646825915e-37, 3.3997784538056267e-16, 23.759713127206588]]) forces = [[-2.41933828e-32 -1.60293605e-26 -1.12022890e-09] [-2.41933828e-32 -1.60294089e-26 -1.12022890e-09] [-4.83867656e-32 -1.60293605e-26 -1.12022890e-09] [-4.83867656e-32 -1.60293847e-26 -1.12022890e-09] [-2.41933828e-32 1.60292880e-26 1.12022890e-09] [-2.41933828e-32 1.60293847e-26 1.12022890e-09] [-2.41933828e-32 1.60294331e-26 1.12022890e-09] [-2.41933828e-32 1.60293363e-26 1.12022890e-09] [-4.83867656e-32 1.64389591e-26 1.14885413e-09] [-2.41933828e-32 1.64389107e-26 1.14885413e-09] [ 7.32433216e-48 1.64388139e-26 1.14885413e-09] [ 7.32433216e-48 1.64389591e-26 1.14885413e-09] [-1.20966914e-32 -1.64389591e-26 -1.14885413e-09] [ 1.20966914e-32 -1.64389591e-26 -1.14885413e-09] [-7.32433216e-48 -1.64388865e-26 -1.14885413e-09] [-7.32433216e-48 -1.64390317e-26 -1.14885413e-09] [ 5.54676081e-47 1.24493178e-25 8.70034145e-09] [ 5.54676081e-47 1.24493178e-25 8.70034145e-09] [ 9.67735313e-32 1.24493226e-25 8.70034145e-09] [ 1.45160297e-31 1.24493275e-25 8.70034145e-09] [ 4.83867656e-32 -1.24493275e-25 -8.70034145e-09] [ 4.83867656e-32 -1.24493323e-25 -8.70034145e-09] [ 1.45160297e-31 -1.24493275e-25 -8.70034145e-09] [-1.45160297e-31 -1.24493226e-25 -8.70034145e-09]] stress = [-3.88522143e-11 -3.88522143e-11 8.94138710e-11 1.09525998e-25 -6.60759077e-35 -8.14652163e-50] energy per atom = -4.0759911703725065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0