element(s): ['Ni', 'Ti'] AFLOW prototype label: A3B_hP16_194_gh_ac Parameter names: ['a', 'c/a', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.084', '1.6342054', '0.82746992'] model name: MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ti', 'Ti'] representative atom coordinates = [[0.5 0. 0. ] [0.82746992 0.65493984 0.25 ] [0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[5.084, 0, 0], [-2.542, 4.4028731528401, 0], [0, 0, 8.3083]] ========================================= Step Time Energy fmax BFGS: 0 10:34:07 -76.788872 0.570216 BFGS: 1 10:34:08 -76.803888 0.553241 BFGS: 2 10:34:08 -76.874292 0.451188 BFGS: 3 10:34:08 -76.917099 0.352060 BFGS: 4 10:34:08 -76.942435 0.264224 BFGS: 5 10:34:09 -76.958847 0.282825 BFGS: 6 10:34:09 -76.970302 0.222421 BFGS: 7 10:34:09 -76.979339 0.098642 BFGS: 8 10:34:09 -76.982027 0.077940 BFGS: 9 10:34:10 -76.982362 0.062854 BFGS: 10 10:34:10 -76.982458 0.056931 BFGS: 11 10:34:10 -76.982739 0.043120 BFGS: 12 10:34:10 -76.983236 0.037073 BFGS: 13 10:34:10 -76.984073 0.036586 BFGS: 14 10:34:10 -76.984800 0.022468 BFGS: 15 10:34:10 -76.985080 0.008460 BFGS: 16 10:34:10 -76.985112 0.001675 BFGS: 17 10:34:10 -76.985113 0.000102 BFGS: 18 10:34:10 -76.985113 0.000007 BFGS: 19 10:34:10 -76.985113 0.000000 BFGS: 20 10:34:10 -76.985113 0.000000 Minimization converged after 20 steps. Maximum force component: 2.119686930036859e-09 eV/Angstrom Maximum stress component: 3.089600138210414e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.00000000e-01 8.59416238e-35 3.74366782e-54] [1.28713822e-16 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.60256599e-35 5.00000000e-01] [1.28713822e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.24990635e-01 6.49981270e-01 2.50000000e-01] [3.50018730e-01 1.75009365e-01 2.50000000e-01] [8.24990635e-01 1.75009365e-01 2.50000000e-01] [1.75009365e-01 3.50018730e-01 7.50000000e-01] [6.49981270e-01 8.24990635e-01 7.50000000e-01] [1.75009365e-01 8.24990635e-01 7.50000000e-01] [8.73503560e-17 9.54143695e-50 1.10834832e-69] [8.73503560e-17 4.91234918e-50 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[5.175309109963451, -4.447590292941094e-18, -8.879026338108531e-38], [-2.5876545549817256, 4.4819491616653835, 6.551433897571736e-37], [-2.412386319407806e-37, -7.532910751140179e-37, 8.366517262609705]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.07962059e-25 2.11968693e-09 -2.14844348e-32] [-1.83570273e-09 -1.05984347e-09 -1.28906609e-32] [ 1.83570273e-09 -1.05984347e-09 -2.14844348e-32] [ 3.07962059e-25 -2.11968693e-09 -2.88846449e-46] [ 1.83570273e-09 1.05984347e-09 1.12928965e-46] [-1.83570273e-09 1.05984347e-09 1.75917484e-46] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.26556532e-70 1.64422395e-69 -1.82617696e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 4.51479188e-11 4.51479188e-11 3.08960014e-10 -5.47844835e-34 -1.89779018e-34 -1.31327444e-26] energy per atom = -4.811569579136976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0