element(s): ['Ni', 'Ti'] AFLOW prototype label: AB_mP4_11_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8944', '0.815483', '0.6167661', '104.3487', '0.32841001', '0.92973088', '0.78444911', '0.62184599'] model name: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti'] representative atom coordinates = [[0.07026912 0.25 0.32841001] [0.37815401 0.25 0.78444911]] spacegroup = 11 cell = [[3.0187, 0, 0], [0, 3.9913, 0], [1.212942751768, 0, 4.7417213373345]] ========================================= Step Time Energy fmax BFGS: 0 16:12:47 -19.716631 0.9751 BFGS: 1 16:12:47 -19.748068 0.8963 BFGS: 2 16:12:47 -19.840807 0.6303 BFGS: 3 16:12:47 -19.902454 0.4118 BFGS: 4 16:12:47 -19.937305 0.5687 BFGS: 5 16:12:47 -19.957681 0.7132 BFGS: 6 16:12:47 -19.987503 0.7612 BFGS: 7 16:12:47 -20.020336 0.6242 BFGS: 8 16:12:47 -20.056596 0.3576 BFGS: 9 16:12:47 -20.068925 0.2209 BFGS: 10 16:12:47 -20.074061 0.2098 BFGS: 11 16:12:47 -20.079963 0.1857 BFGS: 12 16:12:47 -20.082118 0.1248 BFGS: 13 16:12:47 -20.082825 0.0783 BFGS: 14 16:12:47 -20.083304 0.0610 BFGS: 15 16:12:47 -20.083942 0.0557 BFGS: 16 16:12:47 -20.084399 0.0417 BFGS: 17 16:12:47 -20.084572 0.0275 BFGS: 18 16:12:47 -20.084621 0.0240 BFGS: 19 16:12:47 -20.084660 0.0173 BFGS: 20 16:12:47 -20.084707 0.0135 BFGS: 21 16:12:47 -20.084734 0.0065 BFGS: 22 16:12:47 -20.084740 0.0023 BFGS: 23 16:12:47 -20.084740 0.0018 BFGS: 24 16:12:47 -20.084741 0.0019 BFGS: 25 16:12:47 -20.084741 0.0015 BFGS: 26 16:12:47 -20.084741 0.0007 BFGS: 27 16:12:47 -20.084742 0.0003 BFGS: 28 16:12:47 -20.084742 0.0004 BFGS: 29 16:12:47 -20.084742 0.0004 BFGS: 30 16:12:47 -20.084742 0.0003 BFGS: 31 16:12:47 -20.084742 0.0001 BFGS: 32 16:12:47 -20.084742 0.0001 BFGS: 33 16:12:47 -20.084742 0.0001 BFGS: 34 16:12:47 -20.084742 0.0000 BFGS: 35 16:12:47 -20.084742 0.0000 BFGS: 36 16:12:47 -20.084742 0.0000 BFGS: 37 16:12:47 -20.084742 0.0000 BFGS: 38 16:12:47 -20.084742 0.0000 BFGS: 39 16:12:47 -20.084742 0.0000 BFGS: 40 16:12:47 -20.084742 0.0000 Minimization converged after 40 steps. Maximum force component: 4.499957975689918e-09 eV/Angstrom Maximum stress component: 1.8185145630701068e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ti', 'Ti'] basis = [[0.02009729 0.25 0.33634603] [0.97990271 0.75 0.66365397] [0.39929733 0.25 0.80437793] [0.60070267 0.75 0.19562207]] cellpar = Cell([[2.7835664783298824, 1.6391287055388103e-18, -0.13272110388798802], [2.5360564340153756e-18, 4.178723055315632, -4.4651651339426746e-18], [0.9042961508620581, -4.808105181286182e-18, 4.495674168487717]]) forces = [[-1.00169929e-09 -1.69949347e-27 9.90799041e-10] [ 1.00169929e-09 1.69949347e-27 -9.90799041e-10] [-4.49995798e-09 -3.20375463e-27 6.85309837e-10] [ 4.49995798e-09 3.20375463e-27 -6.85309837e-10]] stress = [ 1.81851456e-10 5.92057762e-11 1.46947592e-10 8.33851045e-29 -1.79435799e-10 -1.21734782e-29] energy per atom = -5.021185387770496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0