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: MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 ==== 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 12:42:51 -90.477835 0.534063 BFGS: 1 12:42:52 -90.516052 0.541771 BFGS: 2 12:42:52 -90.666204 0.552157 BFGS: 3 12:42:52 -90.714766 0.518037 BFGS: 4 12:42:52 -90.734219 0.485300 BFGS: 5 12:42:52 -90.774261 0.410238 BFGS: 6 12:42:53 -90.810702 0.331012 BFGS: 7 12:42:53 -90.839478 0.240608 BFGS: 8 12:42:53 -90.855897 0.220587 BFGS: 9 12:42:53 -90.861495 0.197607 BFGS: 10 12:42:53 -90.874047 0.202394 BFGS: 11 12:42:53 -90.878860 0.152922 BFGS: 12 12:42:53 -90.882876 0.152724 BFGS: 13 12:42:53 -90.885036 0.178694 BFGS: 14 12:42:53 -90.888524 0.162162 BFGS: 15 12:42:53 -90.892835 0.119749 BFGS: 16 12:42:53 -90.897346 0.133721 BFGS: 17 12:42:53 -90.900588 0.140388 BFGS: 18 12:42:53 -90.903161 0.178216 BFGS: 19 12:42:53 -90.906518 0.169676 BFGS: 20 12:42:54 -90.910545 0.101307 BFGS: 21 12:42:54 -90.914047 0.103289 BFGS: 22 12:42:54 -90.916550 0.129359 BFGS: 23 12:42:54 -90.919118 0.161896 BFGS: 24 12:42:54 -90.922892 0.179348 BFGS: 25 12:42:54 -90.927265 0.162207 BFGS: 26 12:42:54 -90.930097 0.096177 BFGS: 27 12:42:54 -90.930888 0.046742 BFGS: 28 12:42:54 -90.931104 0.033137 BFGS: 29 12:42:54 -90.931300 0.032365 BFGS: 30 12:42:54 -90.931531 0.032043 BFGS: 31 12:42:54 -90.931748 0.028141 BFGS: 32 12:42:54 -90.931920 0.025874 BFGS: 33 12:42:54 -90.932094 0.025679 BFGS: 34 12:42:54 -90.932311 0.024253 BFGS: 35 12:42:54 -90.932545 0.020024 BFGS: 36 12:42:54 -90.932723 0.018320 BFGS: 37 12:42:54 -90.932829 0.019103 BFGS: 38 12:42:54 -90.932910 0.017129 BFGS: 39 12:42:54 -90.933033 0.016709 BFGS: 40 12:42:54 -90.933210 0.017135 BFGS: 41 12:42:54 -90.933436 0.015591 BFGS: 42 12:42:54 -90.933582 0.011531 BFGS: 43 12:42:54 -90.933642 0.010765 BFGS: 44 12:42:54 -90.933682 0.009737 BFGS: 45 12:42:54 -90.933714 0.010055 BFGS: 46 12:42:54 -90.933779 0.010762 BFGS: 47 12:42:54 -90.933854 0.009617 BFGS: 48 12:42:54 -90.933909 0.011257 BFGS: 49 12:42:54 -90.933937 0.010549 BFGS: 50 12:42:54 -90.933953 0.007899 BFGS: 51 12:42:54 -90.933965 0.005057 BFGS: 52 12:42:54 -90.933973 0.002293 BFGS: 53 12:42:54 -90.933975 0.001441 BFGS: 54 12:42:54 -90.933976 0.001086 BFGS: 55 12:42:54 -90.933976 0.000851 BFGS: 56 12:42:54 -90.933976 0.000819 BFGS: 57 12:42:54 -90.933976 0.000867 BFGS: 58 12:42:54 -90.933977 0.001047 BFGS: 59 12:42:54 -90.933977 0.000897 BFGS: 60 12:42:54 -90.933977 0.000614 BFGS: 61 12:42:54 -90.933977 0.000268 BFGS: 62 12:42:54 -90.933977 0.000078 BFGS: 63 12:42:54 -90.933977 0.000057 BFGS: 64 12:42:55 -90.933977 0.000014 BFGS: 65 12:42:55 -90.933977 0.000002 BFGS: 66 12:42:55 -90.933977 0.000001 BFGS: 67 12:42:55 -90.933977 0.000000 BFGS: 68 12:42:55 -90.933977 0.000000 BFGS: 69 12:42:55 -90.933977 0.000000 Minimization converged after 69 steps. Maximum force component: 1.919061851703846e-09 eV/Angstrom Maximum stress component: 2.403608425754869e-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 = [[0.00000000e+00 0.00000000e+00 4.72692842e-01] [3.33333333e-01 6.66666667e-01 4.34594034e-01] [6.66666667e-01 3.33333333e-01 4.34594034e-01] [3.26942063e-01 0.00000000e+00 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 0.00000000e+00 9.63684343e-01] [3.33333333e-01 6.66666667e-01 9.39252650e-01] [6.66666667e-01 3.33333333e-01 9.39252650e-01] [3.29210170e-01 1.07190244e-32 2.81573978e-01] [1.00000000e+00 3.29210170e-01 2.81573978e-01] [6.70789830e-01 6.70789830e-01 2.81573978e-01] [6.62684151e-01 0.00000000e+00 6.13533235e-01] [1.00000000e+00 6.62684151e-01 6.13533235e-01] [3.37315849e-01 3.37315849e-01 6.13533235e-01]] cellpar = Cell([[7.344403488139446, -5.3061295150334094e-18, 8.971662167965952e-40], [-3.672201744069723, 6.360439996371805, -5.435604368945539e-37], [6.428144283484482e-40, 7.395109795227358e-37, 5.199328320343974]]) forces = [[ 1.45940469e-50 1.67893834e-47 1.18042219e-10] [-9.65618797e-31 -1.61007492e-47 -1.18105487e-10] [ 4.82809399e-31 -8.36250409e-31 -1.18105487e-10] [-4.00234289e-10 2.89158265e-28 -5.94587204e-10] [ 2.00117144e-10 -3.46613062e-10 -5.94587204e-10] [ 2.00117144e-10 3.46613062e-10 -5.94587204e-10] [-1.90316333e-10 1.37080191e-28 -1.39132446e-09] [ 9.51581663e-11 -1.64818779e-10 -1.39132446e-09] [ 9.51581663e-11 1.64818779e-10 -1.39132446e-09] [ 1.01226747e-50 1.16453968e-47 8.18760545e-11] [-9.65618797e-31 6.99188694e-47 4.86678284e-10] [ 4.82809399e-31 -8.36250409e-31 4.86678284e-10] [-1.24339025e-10 9.02496512e-29 -2.45504712e-10] [ 6.21695127e-11 -1.07680755e-10 -2.45504712e-10] [ 6.21695127e-11 1.07680755e-10 -2.45504712e-10] [ 1.90405808e-10 -1.36726709e-28 1.91906185e-09] [-9.52029039e-11 1.64896267e-10 1.91906185e-09] [-9.52029039e-11 -1.64896267e-10 1.91906185e-09]] stress = [ 1.07111319e-11 1.07111319e-11 -2.40360843e-11 -4.71993030e-48 -3.94697342e-49 2.62238345e-28] energy per atom = -5.05188761522978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0