element(s): ['Ni', 'Ti'] AFLOW prototype label: AB_hP18_157_ab2c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3975', '0.72816492', '0.54916811', '0.0034998236', '0.37822799', '0.91361595', '0.31559392', '0.81503935', '0.64430948', '0.091816939', '0.3187876', '0.29856606', '0.65563061', '0.60078388'] model name: Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.54916811] [0.33333333 0.66666667 0.37822799] [0.31559392 0. 0.81503935] [0.64430948 0. 0.09181694] [0. 0. 0.00349982] [0.33333333 0.66666667 0.91361595] [0.3187876 0. 0.29856606] [0.65563061 0. 0.60078388]] spacegroup = 157 cell = [[7.3975, 0, 0], [-3.69875, 6.4064229244954, 0], [0, 0, 5.3866]] ========================================= Step Time Energy fmax BFGS: 0 15:27:36 -90.477835 0.5341 BFGS: 1 15:27:36 -90.516052 0.5418 BFGS: 2 15:27:36 -90.666204 0.5522 BFGS: 3 15:27:36 -90.714766 0.5180 BFGS: 4 15:27:36 -90.734219 0.4853 BFGS: 5 15:27:36 -90.774261 0.4102 BFGS: 6 15:27:36 -90.810702 0.3310 BFGS: 7 15:27:36 -90.839478 0.2406 BFGS: 8 15:27:36 -90.855897 0.2206 BFGS: 9 15:27:36 -90.861495 0.1976 BFGS: 10 15:27:36 -90.874047 0.2024 BFGS: 11 15:27:36 -90.878860 0.1529 BFGS: 12 15:27:36 -90.882876 0.1527 BFGS: 13 15:27:36 -90.885036 0.1787 BFGS: 14 15:27:36 -90.888524 0.1622 BFGS: 15 15:27:36 -90.892835 0.1197 BFGS: 16 15:27:36 -90.897346 0.1337 BFGS: 17 15:27:36 -90.900588 0.1404 BFGS: 18 15:27:36 -90.903161 0.1782 BFGS: 19 15:27:36 -90.906518 0.1697 BFGS: 20 15:27:36 -90.910545 0.1013 BFGS: 21 15:27:36 -90.914047 0.1033 BFGS: 22 15:27:36 -90.916550 0.1294 BFGS: 23 15:27:36 -90.919118 0.1619 BFGS: 24 15:27:36 -90.922892 0.1793 BFGS: 25 15:27:36 -90.927265 0.1622 BFGS: 26 15:27:36 -90.930097 0.0962 BFGS: 27 15:27:36 -90.930888 0.0467 BFGS: 28 15:27:36 -90.931104 0.0331 BFGS: 29 15:27:36 -90.931300 0.0324 BFGS: 30 15:27:36 -90.931531 0.0320 BFGS: 31 15:27:36 -90.931748 0.0281 BFGS: 32 15:27:36 -90.931920 0.0259 BFGS: 33 15:27:36 -90.932094 0.0257 BFGS: 34 15:27:36 -90.932311 0.0243 BFGS: 35 15:27:36 -90.932545 0.0200 BFGS: 36 15:27:36 -90.932723 0.0183 BFGS: 37 15:27:36 -90.932829 0.0191 BFGS: 38 15:27:36 -90.932910 0.0171 BFGS: 39 15:27:36 -90.933033 0.0167 BFGS: 40 15:27:36 -90.933210 0.0171 BFGS: 41 15:27:36 -90.933436 0.0156 BFGS: 42 15:27:36 -90.933582 0.0115 BFGS: 43 15:27:36 -90.933642 0.0108 BFGS: 44 15:27:36 -90.933682 0.0097 BFGS: 45 15:27:36 -90.933714 0.0101 BFGS: 46 15:27:36 -90.933779 0.0108 BFGS: 47 15:27:36 -90.933854 0.0096 BFGS: 48 15:27:36 -90.933909 0.0113 BFGS: 49 15:27:36 -90.933937 0.0105 BFGS: 50 15:27:36 -90.933953 0.0079 BFGS: 51 15:27:36 -90.933965 0.0051 BFGS: 52 15:27:36 -90.933973 0.0023 BFGS: 53 15:27:36 -90.933975 0.0014 BFGS: 54 15:27:36 -90.933976 0.0011 BFGS: 55 15:27:36 -90.933976 0.0009 BFGS: 56 15:27:36 -90.933976 0.0008 BFGS: 57 15:27:36 -90.933976 0.0009 BFGS: 58 15:27:36 -90.933977 0.0010 BFGS: 59 15:27:36 -90.933977 0.0009 BFGS: 60 15:27:36 -90.933977 0.0006 BFGS: 61 15:27:36 -90.933977 0.0003 BFGS: 62 15:27:36 -90.933977 0.0001 BFGS: 63 15:27:36 -90.933977 0.0001 BFGS: 64 15:27:36 -90.933977 0.0000 BFGS: 65 15:27:37 -90.933977 0.0000 BFGS: 66 15:27:37 -90.933977 0.0000 BFGS: 67 15:27:37 -90.933977 0.0000 BFGS: 68 15:27:37 -90.933977 0.0000 BFGS: 69 15:27:37 -90.933977 0.0000 Minimization converged after 69 steps. Maximum force component: 1.9190617333089688e-09 eV/Angstrom Maximum stress component: 2.403610121530616e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.44894656e-40 4.92441741e-54 4.72692842e-01] [3.33333333e-01 6.66666667e-01 4.34594034e-01] [6.66666667e-01 3.33333333e-01 4.34594034e-01] [3.26942063e-01 2.50717078e-32 7.81687135e-01] [1.00000000e+00 3.26942063e-01 7.81687135e-01] [6.73057937e-01 6.73057937e-01 7.81687135e-01] [6.60313527e-01 0.00000000e+00 1.13506968e-01] [1.00000000e+00 6.60313527e-01 1.13506968e-01] [3.39686473e-01 3.39686473e-01 1.13506968e-01] [0.00000000e+00 7.18144205e-55 9.63684343e-01] [3.33333333e-01 6.66666667e-01 9.39252650e-01] [6.66666667e-01 3.33333333e-01 9.39252650e-01] [3.29210170e-01 0.00000000e+00 2.81573978e-01] [1.00000000e+00 3.29210170e-01 2.81573978e-01] [6.70789830e-01 6.70789830e-01 2.81573978e-01] [6.62684151e-01 6.05597607e-33 6.13533235e-01] [1.00000000e+00 6.62684151e-01 6.13533235e-01] [3.37315849e-01 3.37315849e-01 6.13533235e-01]] cellpar = Cell([[7.344403488139459, 1.3064537207775916e-17, 3.8245075833119505e-39], [-3.6722017440697297, 6.360439996371811, 2.109834687181859e-38], [2.8170470563914857e-39, -1.1984665468563098e-37, 5.1993283203439615]]) forces = [[ 6.39549706e-50 -2.72085951e-48 1.18039523e-10] [-3.62107049e-31 4.18125204e-31 -1.18101841e-10] [ 4.82809399e-31 -4.18125204e-31 -1.18101841e-10] [-4.00228924e-10 -7.11944227e-28 -5.94589996e-10] [ 2.00114462e-10 -3.46608415e-10 -5.94589996e-10] [ 2.00114462e-10 3.46608415e-10 -5.94589996e-10] [-1.90318241e-10 -3.38546180e-28 -1.39132264e-09] [ 9.51591206e-11 -1.64820432e-10 -1.39132264e-09] [ 9.51591206e-11 1.64820432e-10 -1.39132264e-09] [ 1.20702350e-31 -1.67251649e-48 8.18738966e-11] [ 2.41404699e-31 -4.18125204e-31 4.86671106e-10] [-2.41404699e-31 -1.16473900e-47 4.86671106e-10] [-1.24336737e-10 -2.21175474e-28 -2.45499711e-10] [ 6.21683684e-11 -1.07678773e-10 -2.45499711e-10] [ 6.21683684e-11 1.07678773e-10 -2.45499711e-10] [ 1.90394874e-10 3.38682497e-28 1.91906173e-09] [-9.51974369e-11 1.64886797e-10 1.91906173e-09] [-9.51974369e-11 -1.64886797e-10 1.91906173e-09]] stress = [ 1.07110632e-11 1.07110632e-11 -2.40361012e-11 7.11793660e-49 1.37636162e-49 1.31324499e-27] energy per atom = -5.051887615229783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0