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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== 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 16:08:20 -95.973582 1.925361 BFGS: 1 16:08:20 -96.431470 1.641968 BFGS: 2 16:08:20 -97.036129 0.852774 BFGS: 3 16:08:21 -97.241013 0.714118 BFGS: 4 16:08:21 -97.267137 0.698905 BFGS: 5 16:08:21 -97.376051 0.630661 BFGS: 6 16:08:21 -97.467541 0.584201 BFGS: 7 16:08:21 -97.545448 0.529174 BFGS: 8 16:08:21 -97.610818 0.468688 BFGS: 9 16:08:21 -97.664649 0.404259 BFGS: 10 16:08:21 -97.707753 0.336870 BFGS: 11 16:08:21 -97.740985 0.267264 BFGS: 12 16:08:21 -97.765407 0.207660 BFGS: 13 16:08:21 -97.782509 0.212141 BFGS: 14 16:08:21 -97.794779 0.194388 BFGS: 15 16:08:21 -97.803792 0.152696 BFGS: 16 16:08:21 -97.814912 0.064327 BFGS: 17 16:08:21 -97.819267 0.069538 BFGS: 18 16:08:21 -97.820609 0.060369 BFGS: 19 16:08:21 -97.821300 0.048835 BFGS: 20 16:08:21 -97.822339 0.040372 BFGS: 21 16:08:21 -97.823114 0.034659 BFGS: 22 16:08:21 -97.823366 0.023373 BFGS: 23 16:08:21 -97.823401 0.018336 BFGS: 24 16:08:21 -97.823413 0.016732 BFGS: 25 16:08:21 -97.823444 0.013502 BFGS: 26 16:08:21 -97.823508 0.013157 BFGS: 27 16:08:22 -97.823619 0.011827 BFGS: 28 16:08:22 -97.823730 0.006937 BFGS: 29 16:08:22 -97.823780 0.002774 BFGS: 30 16:08:22 -97.823788 0.000695 BFGS: 31 16:08:22 -97.823788 0.000052 BFGS: 32 16:08:22 -97.823788 0.000003 BFGS: 33 16:08:22 -97.823788 0.000000 BFGS: 34 16:08:22 -97.823788 0.000000 BFGS: 35 16:08:22 -97.823788 0.000000 BFGS: 36 16:08:22 -97.823788 0.000000 Minimization converged after 36 steps. Maximum force component: 8.70029383975325e-09 eV/Angstrom Maximum stress component: 8.9412302309554e-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 = [[9.34489551e-34 3.13988922e-33 2.49178443e-01] [5.00000000e-01 5.00000000e-01 7.49178443e-01] [0.00000000e+00 5.00000000e-01 4.99178443e-01] [5.00000000e-01 1.25595569e-32 9.99178443e-01] [5.00000000e-01 1.56994461e-33 5.00821557e-01] [0.00000000e+00 5.00000000e-01 8.21556929e-04] [5.00000000e-01 5.00000000e-01 2.50821557e-01] [1.52291541e-33 0.00000000e+00 7.50821557e-01] [0.00000000e+00 3.13988922e-33 4.15777824e-01] [5.00000000e-01 5.00000000e-01 9.15777824e-01] [4.92368323e-33 5.00000000e-01 6.65777824e-01] [5.00000000e-01 6.27977844e-33 1.65777824e-01] [5.00000000e-01 3.92486153e-33 3.34222176e-01] [4.56183356e-33 5.00000000e-01 8.34222176e-01] [5.00000000e-01 5.00000000e-01 8.42221763e-02] [0.00000000e+00 7.84972306e-33 5.84222176e-01] [0.00000000e+00 0.00000000e+00 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 6.27977844e-33 6.67179373e-01] [2.00448703e-33 5.00000000e-01 1.67179373e-01] [5.00000000e-01 5.00000000e-01 4.17179373e-01] [0.00000000e+00 0.00000000e+00 9.17179373e-01]] cellpar = Cell([[3.9256008002483904, 1.3447548155660784e-36, -9.260930386869447e-39], [-3.925676598763922e-37, 3.92560080024839, -1.1946388571243424e-17], [3.561382789295703e-38, -7.272269896650878e-17, 23.75971312720662]]) forces = [[-1.67911770e-48 3.42871147e-27 -1.12022091e-09] [ 6.04834570e-33 3.42873566e-27 -1.12022091e-09] [-1.20966914e-32 3.42871147e-27 -1.12022091e-09] [-2.41933828e-32 3.42874474e-27 -1.12022091e-09] [ 4.53625928e-33 -3.42872357e-27 1.12022091e-09] [ 1.20966914e-32 -3.42867518e-27 1.12022091e-09] [ 6.04834570e-33 -3.42874474e-27 1.12022091e-09] [ 1.67911770e-48 -3.42873264e-27 1.12022091e-09] [ 2.41933828e-32 -3.51636545e-27 1.14884707e-09] [ 2.41933828e-32 -3.51634125e-27 1.14884707e-09] [ 2.41933828e-32 -3.51632311e-27 1.14884707e-09] [ 2.41933828e-32 -3.51635335e-27 1.14884707e-09] [-1.81450371e-32 3.51631706e-27 -1.14884707e-09] [-2.41933828e-32 3.51630496e-27 -1.14884707e-09] [-1.72202591e-48 3.51636545e-27 -1.14884707e-09] [-1.20966914e-32 3.51632311e-27 -1.14884707e-09] [-2.41933828e-32 -2.66294577e-26 8.70029384e-09] [-2.41933828e-32 -2.66295061e-26 8.70029384e-09] [ 2.41933828e-32 -2.66294819e-26 8.70029384e-09] [-2.41933828e-32 -2.66294577e-26 8.70029384e-09] [-1.30410147e-47 2.66295061e-26 -8.70029384e-09] [-1.30410147e-47 2.66294577e-26 -8.70029384e-09] [ 2.41933828e-32 2.66295303e-26 -8.70029384e-09] [-2.41933828e-32 2.66294335e-26 -8.70029384e-09]] stress = [-3.88535637e-11 -3.88535637e-11 8.94123023e-11 -6.21977348e-26 -8.25948846e-35 5.77931659e-50] energy per atom = -4.075991170372498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0