element(s): ['Ni', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5044', '0.20727689', '0.8081015'] model name: Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti', 'Ti'] representative atom coordinates = [[0.33227689 0.33227689 0.33227689] [0.125 0.125 0.125 ] [0.3168985 0. 0. ]] spacegroup = 227 cell = [[11.5044, 0, 0], [0, 11.5044, 0], [0, 0, 11.5044]] ========================================= Step Time Energy fmax BFGS: 0 17:21:25 -478.064108 0.7159 BFGS: 1 17:21:26 -478.437086 0.6528 BFGS: 2 17:21:26 -479.831906 0.6027 BFGS: 3 17:21:26 -480.500602 0.5618 BFGS: 4 17:21:26 -480.660514 0.5343 BFGS: 5 17:21:27 -480.693707 0.5193 BFGS: 6 17:21:27 -480.783579 0.4945 BFGS: 7 17:21:27 -480.876488 0.4762 BFGS: 8 17:21:28 -480.969244 0.4608 BFGS: 9 17:21:28 -481.055401 0.4469 BFGS: 10 17:21:28 -481.129939 0.4334 BFGS: 11 17:21:28 -481.190594 0.4199 BFGS: 12 17:21:28 -481.237827 0.4060 BFGS: 13 17:21:28 -481.274246 0.3917 BFGS: 14 17:21:29 -481.303925 0.3769 BFGS: 15 17:21:29 -481.331369 0.3617 BFGS: 16 17:21:29 -481.360073 0.3461 BFGS: 17 17:21:29 -481.391813 0.3303 BFGS: 18 17:21:29 -481.427084 0.3143 BFGS: 19 17:21:29 -481.465738 0.2981 BFGS: 20 17:21:29 -481.507367 0.2819 BFGS: 21 17:21:30 -481.551457 0.2655 BFGS: 22 17:21:30 -481.597443 0.2490 BFGS: 23 17:21:30 -481.644722 0.2324 BFGS: 24 17:21:30 -481.692652 0.2157 BFGS: 25 17:21:31 -481.740563 0.1988 BFGS: 26 17:21:31 -481.787759 0.1817 BFGS: 27 17:21:32 -481.833537 0.1644 BFGS: 28 17:21:32 -481.877195 0.1469 BFGS: 29 17:21:33 -481.918042 0.1292 BFGS: 30 17:21:33 -481.955415 0.1113 BFGS: 31 17:21:33 -481.988677 0.0958 BFGS: 32 17:21:34 -482.017217 0.0791 BFGS: 33 17:21:34 -482.040453 0.0614 BFGS: 34 17:21:34 -482.057807 0.0424 BFGS: 35 17:21:34 -482.068676 0.0220 BFGS: 36 17:21:34 -482.072296 0.0043 BFGS: 37 17:21:34 -482.072353 0.0031 BFGS: 38 17:21:35 -482.072422 0.0007 BFGS: 39 17:21:35 -482.072426 0.0003 BFGS: 40 17:21:35 -482.072427 0.0000 BFGS: 41 17:21:35 -482.072427 0.0000 BFGS: 42 17:21:35 -482.072427 0.0000 Minimization converged after 42 steps. Maximum force component: 4.679962956797141e-09 eV/Angstrom Maximum stress component: 4.938180435382261e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.37152168e-01 3.37152168e-01 3.37152168e-01] [6.62847832e-01 1.62847832e-01 8.37152168e-01] [1.62847832e-01 8.37152168e-01 6.62847832e-01] [8.37152168e-01 6.62847832e-01 1.62847832e-01] [8.71521680e-02 5.87152168e-01 4.12847832e-01] [9.12847832e-01 9.12847832e-01 9.12847832e-01] [5.87152168e-01 4.12847832e-01 8.71521680e-02] [4.12847832e-01 8.71521680e-02 5.87152168e-01] [5.87152168e-01 8.71521680e-02 4.12847832e-01] [8.71521680e-02 4.12847832e-01 5.87152168e-01] [4.12847832e-01 5.87152168e-01 8.71521680e-02] [1.62847832e-01 6.62847832e-01 8.37152168e-01] [6.62847832e-01 8.37152168e-01 1.62847832e-01] [8.37152168e-01 1.62847832e-01 6.62847832e-01] [3.37152168e-01 8.37152168e-01 8.37152168e-01] [6.62847832e-01 6.62847832e-01 3.37152168e-01] [1.62847832e-01 3.37152168e-01 1.62847832e-01] [8.71521680e-02 8.71521680e-02 9.12847832e-01] [9.12847832e-01 4.12847832e-01 4.12847832e-01] [5.87152168e-01 9.12847832e-01 5.87152168e-01] [5.87152168e-01 5.87152168e-01 9.12847832e-01] [8.71521680e-02 9.12847832e-01 8.71521680e-02] [1.62847832e-01 1.62847832e-01 3.37152168e-01] [6.62847832e-01 3.37152168e-01 6.62847832e-01] [8.37152168e-01 3.37152168e-01 8.37152168e-01] [3.37152168e-01 6.62847832e-01 6.62847832e-01] [4.12847832e-01 9.12847832e-01 4.12847832e-01] [9.12847832e-01 8.71521680e-02 8.71521680e-02] [9.12847832e-01 5.87152168e-01 5.87152168e-01] [3.37152168e-01 1.62847832e-01 1.62847832e-01] [8.37152168e-01 8.37152168e-01 3.37152168e-01] [4.12847832e-01 4.12847832e-01 9.12847832e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.07068749e-01 2.31610102e-16 2.31610102e-16] [6.92931251e-01 5.00000000e-01 5.00000000e-01] [1.92931251e-01 5.00000000e-01 2.31610102e-16] [8.07068749e-01 2.31610102e-16 5.00000000e-01] [7.72033674e-17 3.07068749e-01 2.31610102e-16] [5.00000000e-01 6.92931251e-01 5.00000000e-01] [7.72033674e-17 1.92931251e-01 5.00000000e-01] [5.00000000e-01 8.07068749e-01 2.31610102e-16] [7.72033674e-17 2.31610102e-16 3.07068749e-01] [5.00000000e-01 5.00000000e-01 6.92931251e-01] [5.00000000e-01 2.31610102e-16 1.92931251e-01] [7.72033674e-17 5.00000000e-01 8.07068749e-01] [7.50000000e-01 5.57068749e-01 7.50000000e-01] [2.50000000e-01 9.42931251e-01 2.50000000e-01] [2.50000000e-01 4.42931251e-01 7.50000000e-01] [7.50000000e-01 5.70687490e-02 2.50000000e-01] [5.70687490e-02 2.50000000e-01 7.50000000e-01] [4.42931251e-01 7.50000000e-01 2.50000000e-01] [9.42931251e-01 2.50000000e-01 2.50000000e-01] [5.57068749e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.42931251e-01] [2.50000000e-01 7.50000000e-01 5.70687490e-02] [7.50000000e-01 7.50000000e-01 5.57068749e-01] [2.50000000e-01 2.50000000e-01 9.42931251e-01] [5.70687490e-02 7.50000000e-01 2.50000000e-01] [4.42931251e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 5.70687490e-02 7.50000000e-01] [7.50000000e-01 4.42931251e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 5.70687490e-02] [2.50000000e-01 7.50000000e-01 4.42931251e-01] [7.72033674e-17 8.07068749e-01 5.00000000e-01] [5.00000000e-01 1.92931251e-01 2.31610102e-16] [1.92931251e-01 2.31610102e-16 5.00000000e-01] [8.07068749e-01 5.00000000e-01 2.31610102e-16] [5.00000000e-01 2.31610102e-16 8.07068749e-01] [7.72033674e-17 5.00000000e-01 1.92931251e-01] [3.07068749e-01 5.00000000e-01 5.00000000e-01] [6.92931251e-01 2.31610102e-16 2.31610102e-16] [7.72033674e-17 6.92931251e-01 2.31610102e-16] [5.00000000e-01 3.07068749e-01 5.00000000e-01] [9.42931251e-01 7.50000000e-01 7.50000000e-01] [5.57068749e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.42931251e-01] [2.50000000e-01 2.50000000e-01 5.57068749e-01] [2.50000000e-01 5.57068749e-01 2.50000000e-01] [7.50000000e-01 9.42931251e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.07068749e-01] [7.72033674e-17 2.31610102e-16 6.92931251e-01]] cellpar = Cell([[11.300607669438117, -1.4276807819044526e-32, 4.2901987072838044e-32], [-2.62239951785696e-32, 11.300607669438117, -1.5983551622200982e-17], [3.6141563076990975e-32, -1.598355162220099e-17, 11.300607669438117]]) forces = [[ 4.67996296e-09 4.67996296e-09 4.67996296e-09] [-4.67996296e-09 -4.67996296e-09 4.67996296e-09] [-4.67996296e-09 4.67996296e-09 -4.67996296e-09] [ 4.67996296e-09 -4.67996296e-09 -4.67996296e-09] [ 4.67996296e-09 4.67996296e-09 -4.67996296e-09] [-4.67996296e-09 -4.67996296e-09 -4.67996296e-09] [ 4.67996296e-09 -4.67996296e-09 4.67996296e-09] [-4.67996296e-09 4.67996296e-09 4.67996296e-09] [ 4.67996296e-09 4.67996296e-09 -4.67996296e-09] [ 4.67996296e-09 -4.67996296e-09 4.67996296e-09] [-4.67996296e-09 4.67996296e-09 4.67996296e-09] [-4.67996296e-09 -4.67996296e-09 4.67996296e-09] [-4.67996296e-09 4.67996296e-09 -4.67996296e-09] [ 4.67996296e-09 -4.67996296e-09 -4.67996296e-09] [ 4.67996296e-09 4.67996296e-09 4.67996296e-09] [-4.67996296e-09 -4.67996296e-09 4.67996296e-09] [-4.67996296e-09 4.67996296e-09 -4.67996296e-09] [ 4.67996296e-09 4.67996296e-09 -4.67996296e-09] [-4.67996296e-09 -4.67996296e-09 -4.67996296e-09] [ 4.67996296e-09 -4.67996296e-09 4.67996296e-09] [ 4.67996296e-09 4.67996296e-09 -4.67996296e-09] [ 4.67996296e-09 -4.67996296e-09 4.67996296e-09] [-4.67996296e-09 -4.67996296e-09 4.67996296e-09] [-4.67996296e-09 4.67996296e-09 -4.67996296e-09] [ 4.67996296e-09 4.67996296e-09 4.67996296e-09] [ 4.67996296e-09 -4.67996296e-09 -4.67996296e-09] [-4.67996296e-09 -4.67996296e-09 -4.67996296e-09] [-4.67996296e-09 4.67996296e-09 4.67996296e-09] [-4.67996296e-09 4.67996296e-09 4.67996296e-09] [ 4.67996296e-09 -4.67996296e-09 -4.67996296e-09] [ 4.67996296e-09 4.67996296e-09 4.67996296e-09] [-4.67996296e-09 -4.67996296e-09 -4.67996296e-09] [ 9.28604958e-32 1.45094525e-31 6.16651730e-32] [ 6.38415909e-31 1.10271839e-31 -1.39290744e-31] [-8.35744462e-31 -3.25011735e-31 -2.08936116e-31] [-4.17872231e-31 5.10732727e-31 -3.17258247e-31] [ 2.81483378e-31 3.28354141e-49 -2.32151239e-31] [-1.06789570e-30 -6.96453718e-32 9.40212520e-31] [-2.32151239e-32 -2.78581487e-31 3.48226859e-32] [ 1.07745232e-64 -4.64302479e-32 6.56708281e-50] [ 1.45094525e-31 3.25011735e-31 -1.68309649e-31] [ 9.86642768e-31 -2.43758801e-31 -1.13754107e-30] [ 1.97328554e-31 5.22340289e-31 2.20543677e-31] [ 1.23040157e-30 -3.25011735e-31 -1.69470405e-30] [-5.80378099e-32 3.83049545e-31 -5.41784332e-49] [ 4.64302479e-32 -1.39290744e-30 -1.00985789e-30] [ 6.50023471e-31 -8.24136900e-31 -7.81334015e-31] [-9.28604958e-32 1.04468058e-31 -1.39290744e-31] [ 7.43952164e-10 -7.66099090e-31 2.52464473e-31] [-7.43952164e-10 3.88853326e-31 3.59834421e-31] [-7.43952164e-10 -3.48226859e-32 1.23620535e-30] [ 7.43952164e-10 -2.66973925e-31 -3.94657107e-31] [ 3.59834421e-31 7.43952164e-10 -1.05215705e-27] [-6.96453718e-32 -7.43952164e-10 1.05259233e-27] [ 2.43758801e-31 -7.43952164e-10 1.05158248e-27] [ 5.28144070e-31 7.43952164e-10 -1.05187557e-27] [-3.13404173e-31 -1.05260394e-27 7.43952164e-10] [ 6.96453718e-31 1.05125746e-27 -7.43952164e-10] [-3.19207954e-32 1.05169855e-27 -7.43952164e-10] [-3.94657107e-31 -1.05130970e-27 7.43952164e-10] [-1.85720992e-31 7.43952164e-10 -1.05237179e-27] [ 2.84385268e-31 -7.43952164e-10 1.05252269e-27] [-9.75035206e-31 -7.43952164e-10 1.05088602e-27] [ 6.26808347e-31 7.43952164e-10 -1.05122264e-27] [ 7.43952164e-10 9.28604958e-32 -7.16766952e-31] [-7.43952164e-10 1.39290744e-31 -3.71441983e-31] [-7.43952164e-10 -5.57162975e-31 -3.71441983e-31] [ 7.43952164e-10 -3.94657107e-31 -1.16075620e-31] [-7.42883966e-31 1.05222089e-27 -7.43952164e-10] [-1.39290744e-31 -1.05169855e-27 7.43952164e-10] [ 1.85720992e-31 -1.05149542e-27 7.43952164e-10] [-5.91985661e-31 1.05196552e-27 -7.43952164e-10] [ 7.43952164e-10 -4.06264669e-32 -5.57162975e-31] [-7.43952164e-10 1.39290744e-31 9.28604958e-32] [-1.10271839e-31 7.43952164e-10 -1.05376179e-27] [ 7.89314214e-31 -7.43952164e-10 1.05345129e-27] [-1.39290744e-31 -1.05150122e-27 7.43952164e-10] [ 5.41202577e-31 1.05164922e-27 -7.43952164e-10] [ 7.42883966e-31 7.43952164e-10 -1.05138515e-27] [ 2.52464473e-31 -7.43952164e-10 1.05197713e-27] [-7.43952164e-10 3.94657107e-31 -6.26808347e-31] [ 7.43952164e-10 -1.42918107e-31 -9.98250330e-31] [-1.47996415e-31 -1.05267359e-27 7.43952164e-10] [ 6.61631032e-31 1.05119580e-27 -7.43952164e-10] [ 7.43952164e-10 8.44450134e-31 3.01796611e-31] [-7.43952164e-10 4.64302479e-32 -8.29940681e-31] [-3.01796611e-31 -7.43952164e-10 1.05219768e-27] [-1.76380532e-31 7.43952164e-10 -1.05244143e-27] [-7.43952164e-10 3.35168352e-31 4.03362779e-31] [ 7.43952164e-10 2.32151239e-31 1.20718645e-30] [ 7.42883966e-31 1.05215125e-27 -7.43952164e-10] [-4.90419493e-31 -1.05147801e-27 7.43952164e-10] [ 1.16075620e-31 7.43952164e-10 -1.05247626e-27] [ 4.17872231e-31 -7.43952164e-10 1.05183494e-27] [-1.33486963e-31 -1.05175407e-27 7.43952164e-10] [ 6.96453718e-32 1.05177980e-27 -7.43952164e-10]] stress = [ 4.93818044e-10 4.93818044e-10 4.93818044e-10 -1.92342434e-26 6.43466002e-35 -4.69451593e-51] energy per atom = -5.0215877780623535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0