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 20:43:56 -90.477835 0.534063 BFGS: 1 20:43:56 -90.516052 0.541771 BFGS: 2 20:43:56 -90.666204 0.552157 BFGS: 3 20:43:56 -90.714766 0.518037 BFGS: 4 20:43:56 -90.734219 0.485300 BFGS: 5 20:43:56 -90.774261 0.410238 BFGS: 6 20:43:57 -90.810702 0.331012 BFGS: 7 20:43:57 -90.839478 0.240608 BFGS: 8 20:43:57 -90.855897 0.220587 BFGS: 9 20:43:57 -90.861495 0.197607 BFGS: 10 20:43:57 -90.874047 0.202394 BFGS: 11 20:43:57 -90.878860 0.152922 BFGS: 12 20:43:57 -90.882876 0.152724 BFGS: 13 20:43:57 -90.885036 0.178694 BFGS: 14 20:43:57 -90.888524 0.162162 BFGS: 15 20:43:57 -90.892835 0.119749 BFGS: 16 20:43:57 -90.897346 0.133721 BFGS: 17 20:43:57 -90.900588 0.140388 BFGS: 18 20:43:57 -90.903161 0.178216 BFGS: 19 20:43:57 -90.906518 0.169676 BFGS: 20 20:43:57 -90.910545 0.101307 BFGS: 21 20:43:57 -90.914047 0.103289 BFGS: 22 20:43:57 -90.916550 0.129359 BFGS: 23 20:43:57 -90.919118 0.161896 BFGS: 24 20:43:57 -90.922892 0.179348 BFGS: 25 20:43:57 -90.927265 0.162207 BFGS: 26 20:43:57 -90.930097 0.096177 BFGS: 27 20:43:57 -90.930888 0.046742 BFGS: 28 20:43:57 -90.931104 0.033137 BFGS: 29 20:43:57 -90.931300 0.032365 BFGS: 30 20:43:57 -90.931531 0.032043 BFGS: 31 20:43:57 -90.931748 0.028141 BFGS: 32 20:43:57 -90.931920 0.025874 BFGS: 33 20:43:57 -90.932094 0.025679 BFGS: 34 20:43:57 -90.932311 0.024253 BFGS: 35 20:43:57 -90.932545 0.020024 BFGS: 36 20:43:57 -90.932723 0.018320 BFGS: 37 20:43:57 -90.932829 0.019103 BFGS: 38 20:43:57 -90.932910 0.017129 BFGS: 39 20:43:57 -90.933033 0.016709 BFGS: 40 20:43:57 -90.933210 0.017135 BFGS: 41 20:43:57 -90.933436 0.015591 BFGS: 42 20:43:57 -90.933582 0.011531 BFGS: 43 20:43:57 -90.933642 0.010765 BFGS: 44 20:43:57 -90.933682 0.009737 BFGS: 45 20:43:57 -90.933714 0.010055 BFGS: 46 20:43:57 -90.933779 0.010762 BFGS: 47 20:43:57 -90.933854 0.009617 BFGS: 48 20:43:57 -90.933909 0.011257 BFGS: 49 20:43:57 -90.933937 0.010549 BFGS: 50 20:43:57 -90.933953 0.007899 BFGS: 51 20:43:57 -90.933965 0.005057 BFGS: 52 20:43:57 -90.933973 0.002293 BFGS: 53 20:43:57 -90.933975 0.001441 BFGS: 54 20:43:57 -90.933976 0.001086 BFGS: 55 20:43:57 -90.933976 0.000851 BFGS: 56 20:43:57 -90.933976 0.000819 BFGS: 57 20:43:57 -90.933976 0.000867 BFGS: 58 20:43:57 -90.933977 0.001047 BFGS: 59 20:43:57 -90.933977 0.000897 BFGS: 60 20:43:57 -90.933977 0.000614 BFGS: 61 20:43:57 -90.933977 0.000268 BFGS: 62 20:43:57 -90.933977 0.000078 BFGS: 63 20:43:57 -90.933977 0.000057 BFGS: 64 20:43:57 -90.933977 0.000014 BFGS: 65 20:43:57 -90.933977 0.000002 BFGS: 66 20:43:57 -90.933977 0.000001 BFGS: 67 20:43:57 -90.933977 0.000000 BFGS: 68 20:43:57 -90.933977 0.000000 BFGS: 69 20:43:57 -90.933977 0.000000 Minimization converged after 69 steps. Maximum force component: 1.9190682149586766e-09 eV/Angstrom Maximum stress component: 2.403566394628096e-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 = [[3.10965563e-55 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 2.52836362e-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 3.08853963e-33 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 2.36788156e-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 7.69106267e-33 6.13533235e-01] [1.00000000e+00 6.62684151e-01 6.13533235e-01] [3.37315849e-01 3.37315849e-01 6.13533235e-01]] cellpar = Cell([[7.344403488139448, -3.0532482512683678e-18, -5.415437712028981e-39], [-3.672201744069724, 6.360439996371807, 9.674978019272514e-37], [-3.937359300642385e-39, 1.2709182527353152e-37, 5.199328320343974]]) forces = [[-8.93925490e-50 2.88545224e-48 1.18043891e-10] [ 8.94369458e-50 -2.88688530e-48 -1.18102517e-10] [ 8.94369458e-50 -2.88688530e-48 -1.18102517e-10] [-4.00235654e-10 1.66805881e-28 -5.94594473e-10] [ 2.00117827e-10 -3.46614244e-10 -5.94594473e-10] [ 2.00117827e-10 3.46614244e-10 -5.94594473e-10] [-1.90314648e-10 7.82822058e-29 -1.39132602e-09] [ 9.51573239e-11 -1.64817320e-10 -1.39132602e-09] [ 9.51573239e-11 1.64817320e-10 -1.39132602e-09] [-6.20023199e-50 2.00133831e-48 8.18747778e-11] [-3.68545072e-49 1.18960609e-47 4.86668014e-10] [-3.68545072e-49 1.18960609e-47 4.86668014e-10] [-1.24339576e-10 5.00185035e-29 -2.45497556e-10] [ 6.21697879e-11 -1.07681231e-10 -2.45497556e-10] [ 6.21697879e-11 1.07681231e-10 -2.45497556e-10] [ 1.90409307e-10 -7.91578084e-29 1.91906821e-09] [-9.52046536e-11 1.64899297e-10 1.91906821e-09] [-9.52046536e-11 -1.64899297e-10 1.91906821e-09]] stress = [ 1.07117584e-11 1.07117584e-11 -2.40356639e-11 -1.34856743e-49 -1.22859194e-48 -1.48688402e-27] energy per atom = -5.051887615229776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0