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 11:50:09 -478.064108 0.715914 BFGS: 1 11:50:10 -478.437086 0.652815 BFGS: 2 11:50:11 -479.831906 0.602703 BFGS: 3 11:50:11 -480.500602 0.561833 BFGS: 4 11:50:12 -480.660514 0.534277 BFGS: 5 11:50:12 -480.693707 0.519311 BFGS: 6 11:50:12 -480.783579 0.494478 BFGS: 7 11:50:13 -480.876488 0.476154 BFGS: 8 11:50:13 -480.969244 0.460808 BFGS: 9 11:50:14 -481.055401 0.446859 BFGS: 10 11:50:14 -481.129939 0.433398 BFGS: 11 11:50:15 -481.190594 0.419884 BFGS: 12 11:50:16 -481.237827 0.406026 BFGS: 13 11:50:16 -481.274246 0.391701 BFGS: 14 11:50:17 -481.303925 0.376895 BFGS: 15 11:50:17 -481.331369 0.361659 BFGS: 16 11:50:18 -481.360073 0.346084 BFGS: 17 11:50:18 -481.391813 0.330261 BFGS: 18 11:50:19 -481.427084 0.314258 BFGS: 19 11:50:19 -481.465738 0.298116 BFGS: 20 11:50:20 -481.507367 0.281856 BFGS: 21 11:50:20 -481.551457 0.265486 BFGS: 22 11:50:20 -481.597443 0.249002 BFGS: 23 11:50:21 -481.644722 0.232395 BFGS: 24 11:50:21 -481.692652 0.215651 BFGS: 25 11:50:22 -481.740563 0.198753 BFGS: 26 11:50:22 -481.787759 0.181681 BFGS: 27 11:50:23 -481.833537 0.164415 BFGS: 28 11:50:23 -481.877195 0.146930 BFGS: 29 11:50:23 -481.918042 0.129204 BFGS: 30 11:50:24 -481.955415 0.111283 BFGS: 31 11:50:24 -481.988677 0.095787 BFGS: 32 11:50:25 -482.017217 0.079149 BFGS: 33 11:50:25 -482.040453 0.061359 BFGS: 34 11:50:26 -482.057807 0.042370 BFGS: 35 11:50:26 -482.068676 0.022039 BFGS: 36 11:50:26 -482.072296 0.004288 BFGS: 37 11:50:27 -482.072353 0.003088 BFGS: 38 11:50:27 -482.072422 0.000672 BFGS: 39 11:50:27 -482.072426 0.000334 BFGS: 40 11:50:28 -482.072427 0.000023 BFGS: 41 11:50:28 -482.072427 0.000002 BFGS: 42 11:50:29 -482.072427 0.000000 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