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 16:07:44 -95.973582 1.925361 BFGS: 1 16:07:44 -96.431470 1.641968 BFGS: 2 16:07:44 -97.036129 0.852773 BFGS: 3 16:07:44 -97.241013 0.714118 BFGS: 4 16:07:44 -97.267137 0.698905 BFGS: 5 16:07:44 -97.376051 0.630661 BFGS: 6 16:07:44 -97.467541 0.584201 BFGS: 7 16:07:44 -97.545448 0.529174 BFGS: 8 16:07:44 -97.610818 0.468688 BFGS: 9 16:07:44 -97.664649 0.404259 BFGS: 10 16:07:44 -97.707753 0.336870 BFGS: 11 16:07:44 -97.740985 0.267264 BFGS: 12 16:07:44 -97.765407 0.207660 BFGS: 13 16:07:44 -97.782509 0.212141 BFGS: 14 16:07:44 -97.794779 0.194388 BFGS: 15 16:07:44 -97.803792 0.152696 BFGS: 16 16:07:45 -97.814912 0.064327 BFGS: 17 16:07:45 -97.819267 0.069538 BFGS: 18 16:07:45 -97.820609 0.060369 BFGS: 19 16:07:45 -97.821300 0.048835 BFGS: 20 16:07:45 -97.822339 0.040372 BFGS: 21 16:07:45 -97.823114 0.034659 BFGS: 22 16:07:45 -97.823366 0.023373 BFGS: 23 16:07:45 -97.823401 0.018336 BFGS: 24 16:07:45 -97.823413 0.016732 BFGS: 25 16:07:45 -97.823444 0.013502 BFGS: 26 16:07:45 -97.823508 0.013157 BFGS: 27 16:07:45 -97.823619 0.011827 BFGS: 28 16:07:45 -97.823730 0.006937 BFGS: 29 16:07:45 -97.823780 0.002774 BFGS: 30 16:07:45 -97.823788 0.000695 BFGS: 31 16:07:45 -97.823788 0.000052 BFGS: 32 16:07:45 -97.823788 0.000003 BFGS: 33 16:07:45 -97.823788 0.000000 BFGS: 34 16:07:45 -97.823788 0.000000 BFGS: 35 16:07:45 -97.823788 0.000000 BFGS: 36 16:07:45 -97.823788 0.000000 Minimization converged after 36 steps. Maximum force component: 8.700335833722315e-09 eV/Angstrom Maximum stress component: 8.941262854995947e-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 = [[0.00000000e+00 6.27977844e-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 5.02382276e-32 9.99178443e-01] [5.00000000e-01 0.00000000e+00 5.00821557e-01] [0.00000000e+00 5.00000000e-01 8.21556929e-04] [5.00000000e-01 5.00000000e-01 2.50821557e-01] [0.00000000e+00 0.00000000e+00 7.50821557e-01] [1.68248321e-33 1.25595569e-32 4.15777824e-01] [5.00000000e-01 5.00000000e-01 9.15777824e-01] [0.00000000e+00 5.00000000e-01 6.65777824e-01] [5.00000000e-01 1.09896123e-32 1.65777824e-01] [5.00000000e-01 0.00000000e+00 3.34222176e-01] [0.00000000e+00 5.00000000e-01 8.34222176e-01] [5.00000000e-01 5.00000000e-01 8.42221763e-02] [2.29799386e-33 6.27977844e-32 5.84222176e-01] [6.73981030e-33 7.84972306e-33 8.28206269e-02] [5.00000000e-01 5.00000000e-01 5.82820627e-01] [0.00000000e+00 5.00000000e-01 3.32820627e-01] [5.00000000e-01 2.51191138e-32 8.32820627e-01] [5.00000000e-01 0.00000000e+00 6.67179373e-01] [6.10051752e-34 5.00000000e-01 1.67179373e-01] [5.00000000e-01 5.00000000e-01 4.17179373e-01] [1.41265204e-33 0.00000000e+00 9.17179373e-01]] cellpar = Cell([[3.925600800248395, -5.9890904418781575e-37, -5.473750627827452e-38], [-1.3130963936855058e-36, 3.925600800248395, -5.2562328728091604e-17], [2.10498516791481e-37, -3.2005093892350263e-16, 23.75971312720657]]) forces = [[ 4.83867656e-32 1.50900023e-26 -1.12023184e-09] [ 4.83867656e-32 1.50898813e-26 -1.12023184e-09] [-9.07251856e-32 1.50899108e-26 -1.12023184e-09] [-6.04834570e-32 1.50899176e-26 -1.12023184e-09] [-2.26812964e-32 -1.50898329e-26 1.12023184e-09] [ 1.81450371e-32 -1.50899539e-26 1.12023184e-09] [-3.49669986e-32 -1.50899115e-26 1.12023184e-09] [-2.41933828e-32 -1.50898450e-26 1.12023184e-09] [ 4.08263335e-32 -1.54755452e-26 1.14885798e-09] [-3.62900742e-32 -1.54754121e-26 1.14885798e-09] [ 3.62900742e-32 -1.54754605e-26 1.14885798e-09] [-2.41933828e-32 -1.54754665e-26 1.14885798e-09] [ 6.04834570e-33 1.54754726e-26 -1.14885798e-09] [ 3.62900742e-32 1.54754726e-26 -1.14885798e-09] [-4.23384199e-32 1.54754786e-26 -1.14885798e-09] [-6.35076299e-32 1.54755028e-26 -1.14885798e-09] [ 1.81450371e-32 -1.17196550e-25 8.70033583e-09] [ 4.23384199e-32 -1.17196308e-25 8.70033583e-09] [-2.60834909e-32 -1.17196296e-25 8.70033583e-09] [-7.25801485e-32 -1.17196296e-25 8.70033583e-09] [-1.20966914e-32 1.17196308e-25 -8.70033583e-09] [-4.23384199e-32 1.17196211e-25 -8.70033583e-09] [-1.70865766e-31 1.17196356e-25 -8.70033583e-09] [-4.83867656e-32 1.17196380e-25 -8.70033583e-09]] stress = [-3.88527690e-11 -3.88527690e-11 8.94126285e-11 4.94424881e-26 2.93628399e-47 1.65773155e-62] energy per atom = -4.075991170372507 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0