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: Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 ==== 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 09:36:09 -78.328670 0.425937 BFGS: 1 09:36:09 -78.337523 0.415030 BFGS: 2 09:36:09 -78.387732 0.326769 BFGS: 3 09:36:09 -78.410461 0.238920 BFGS: 4 09:36:09 -78.420826 0.259022 BFGS: 5 09:36:09 -78.434602 0.210663 BFGS: 6 09:36:09 -78.442858 0.102651 BFGS: 7 09:36:09 -78.445355 0.066806 BFGS: 8 09:36:09 -78.445581 0.055044 BFGS: 9 09:36:09 -78.445657 0.049386 BFGS: 10 09:36:09 -78.445841 0.038966 BFGS: 11 09:36:09 -78.446220 0.031084 BFGS: 12 09:36:09 -78.446857 0.031513 BFGS: 13 09:36:09 -78.447478 0.020633 BFGS: 14 09:36:09 -78.447746 0.008670 BFGS: 15 09:36:09 -78.447784 0.001947 BFGS: 16 09:36:09 -78.447785 0.000139 BFGS: 17 09:36:09 -78.447785 0.000009 BFGS: 18 09:36:09 -78.447785 0.000000 BFGS: 19 09:36:09 -78.447785 0.000000 Minimization converged after 19 steps. Maximum force component: 3.111232064852753e-09 eV/Angstrom Maximum stress component: 4.770289196465211e-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-001 1.72468689e-034 3.12595655e-055] [1.72202969e-016 5.00000000e-001 0.00000000e+000] [5.00000000e-001 5.00000000e-001 0.00000000e+000] [5.00000000e-001 1.72694676e-034 5.00000000e-001] [1.72202969e-016 5.00000000e-001 5.00000000e-001] [5.00000000e-001 5.00000000e-001 5.00000000e-001] [8.25311872e-001 6.50623744e-001 2.50000000e-001] [3.49376256e-001 1.74688128e-001 2.50000000e-001] [8.25311872e-001 1.74688128e-001 2.50000000e-001] [1.74688128e-001 3.49376256e-001 7.50000000e-001] [6.50623744e-001 8.25311872e-001 7.50000000e-001] [1.74688128e-001 8.25311872e-001 7.50000000e-001] [8.73503560e-017 3.13715592e-107 6.94101787e-071] [8.73503560e-017 5.93135223e-050 5.00000000e-001] [3.33333333e-001 6.66666667e-001 2.50000000e-001] [6.66666667e-001 3.33333333e-001 7.50000000e-001]] cellpar = Cell([[5.157741618031371, -1.0430508780863704e-17, 4.701000307436972e-38], [-2.5788708090156853, 4.466735267371424, 2.0001055760267023e-37], [-1.2621662140892585e-36, -2.0188458325443743e-36, 8.349833868409466]]) 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] [ 2.01463215e-25 -3.11123206e-09 8.57663737e-33] [ 2.69440601e-09 1.55561603e-09 1.60811951e-32] [-2.69440601e-09 1.55561603e-09 -2.46578325e-32] [-2.01463215e-25 3.11123206e-09 6.86130990e-32] [-2.69440601e-09 -1.55561603e-09 -1.02401112e-46] [ 2.69440601e-09 -1.55561603e-09 -5.32850284e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.88178337e-49 -1.83522543e-32 -4.28831869e-32] [-1.27148148e-31 7.34090172e-32 2.51450325e-69]] stress = [ 2.26762799e-10 2.26762799e-10 4.77028920e-10 -5.37038940e-34 2.38507366e-35 1.52116069e-25] energy per atom = -4.902986574139671 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0