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 12:36:52 -90.477835 0.534063 BFGS: 1 12:36:52 -90.516052 0.541771 BFGS: 2 12:36:52 -90.666204 0.552157 BFGS: 3 12:36:52 -90.714766 0.518037 BFGS: 4 12:36:52 -90.734219 0.485300 BFGS: 5 12:36:52 -90.774261 0.410238 BFGS: 6 12:36:52 -90.810702 0.331012 BFGS: 7 12:36:53 -90.839478 0.240608 BFGS: 8 12:36:53 -90.855897 0.220587 BFGS: 9 12:36:53 -90.861495 0.197607 BFGS: 10 12:36:53 -90.874047 0.202394 BFGS: 11 12:36:53 -90.878860 0.152922 BFGS: 12 12:36:53 -90.882876 0.152724 BFGS: 13 12:36:53 -90.885036 0.178694 BFGS: 14 12:36:53 -90.888524 0.162162 BFGS: 15 12:36:53 -90.892835 0.119749 BFGS: 16 12:36:54 -90.897346 0.133721 BFGS: 17 12:36:54 -90.900588 0.140388 BFGS: 18 12:36:54 -90.903161 0.178216 BFGS: 19 12:36:54 -90.906518 0.169676 BFGS: 20 12:36:54 -90.910545 0.101307 BFGS: 21 12:36:54 -90.914047 0.103289 BFGS: 22 12:36:54 -90.916550 0.129359 BFGS: 23 12:36:54 -90.919118 0.161896 BFGS: 24 12:36:54 -90.922892 0.179348 BFGS: 25 12:36:55 -90.927265 0.162207 BFGS: 26 12:36:55 -90.930097 0.096177 BFGS: 27 12:36:55 -90.930888 0.046742 BFGS: 28 12:36:55 -90.931104 0.033137 BFGS: 29 12:36:55 -90.931300 0.032365 BFGS: 30 12:36:55 -90.931531 0.032043 BFGS: 31 12:36:55 -90.931748 0.028141 BFGS: 32 12:36:56 -90.931920 0.025874 BFGS: 33 12:36:56 -90.932094 0.025679 BFGS: 34 12:36:56 -90.932311 0.024253 BFGS: 35 12:36:56 -90.932545 0.020024 BFGS: 36 12:36:56 -90.932723 0.018320 BFGS: 37 12:36:56 -90.932829 0.019103 BFGS: 38 12:36:56 -90.932910 0.017129 BFGS: 39 12:36:56 -90.933033 0.016709 BFGS: 40 12:36:57 -90.933210 0.017135 BFGS: 41 12:36:57 -90.933436 0.015591 BFGS: 42 12:36:57 -90.933582 0.011531 BFGS: 43 12:36:57 -90.933642 0.010765 BFGS: 44 12:36:57 -90.933682 0.009737 BFGS: 45 12:36:57 -90.933714 0.010055 BFGS: 46 12:36:57 -90.933779 0.010762 BFGS: 47 12:36:58 -90.933854 0.009617 BFGS: 48 12:36:58 -90.933909 0.011257 BFGS: 49 12:36:58 -90.933937 0.010549 BFGS: 50 12:36:58 -90.933953 0.007899 BFGS: 51 12:36:58 -90.933965 0.005057 BFGS: 52 12:36:58 -90.933973 0.002293 BFGS: 53 12:36:59 -90.933975 0.001441 BFGS: 54 12:36:59 -90.933976 0.001086 BFGS: 55 12:36:59 -90.933976 0.000851 BFGS: 56 12:36:59 -90.933976 0.000819 BFGS: 57 12:36:59 -90.933976 0.000867 BFGS: 58 12:36:59 -90.933977 0.001047 BFGS: 59 12:37:00 -90.933977 0.000897 BFGS: 60 12:37:00 -90.933977 0.000614 BFGS: 61 12:37:00 -90.933977 0.000268 BFGS: 62 12:37:00 -90.933977 0.000078 BFGS: 63 12:37:00 -90.933977 0.000057 BFGS: 64 12:37:00 -90.933977 0.000014 BFGS: 65 12:37:01 -90.933977 0.000002 BFGS: 66 12:37:01 -90.933977 0.000001 BFGS: 67 12:37:01 -90.933977 0.000000 BFGS: 68 12:37:01 -90.933977 0.000000 BFGS: 69 12:37:01 -90.933977 0.000000 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