element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467'] model name: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0.24988557] [0. 0. 0.4138066 ] [0. 0. 0.07834467]] spacegroup = 141 cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]] ========================================= Step Time Energy fmax BFGS: 0 10:02:42 -100.716740 1.051109 BFGS: 1 10:02:42 -100.838105 0.861957 BFGS: 2 10:02:42 -101.087653 0.269445 BFGS: 3 10:02:43 -101.132639 0.219816 BFGS: 4 10:02:43 -101.139764 0.198421 BFGS: 5 10:02:43 -101.161391 0.111621 BFGS: 6 10:02:43 -101.168108 0.099304 BFGS: 7 10:02:43 -101.169788 0.099927 BFGS: 8 10:02:43 -101.170186 0.097903 BFGS: 9 10:02:43 -101.171054 0.093283 BFGS: 10 10:02:43 -101.172765 0.085250 BFGS: 11 10:02:43 -101.175903 0.074654 BFGS: 12 10:02:43 -101.179617 0.063452 BFGS: 13 10:02:43 -101.182259 0.075056 BFGS: 14 10:02:43 -101.183601 0.068175 BFGS: 15 10:02:43 -101.184709 0.052324 BFGS: 16 10:02:43 -101.186130 0.044182 BFGS: 17 10:02:44 -101.187289 0.031416 BFGS: 18 10:02:44 -101.187717 0.020776 BFGS: 19 10:02:44 -101.187788 0.018231 BFGS: 20 10:02:44 -101.187810 0.017349 BFGS: 21 10:02:44 -101.187855 0.015153 BFGS: 22 10:02:44 -101.187934 0.010615 BFGS: 23 10:02:44 -101.188027 0.007683 BFGS: 24 10:02:44 -101.188078 0.003443 BFGS: 25 10:02:44 -101.188088 0.000687 BFGS: 26 10:02:44 -101.188089 0.000102 BFGS: 27 10:02:44 -101.188089 0.000005 BFGS: 28 10:02:44 -101.188089 0.000000 BFGS: 29 10:02:44 -101.188089 0.000000 Minimization converged after 29 steps. Maximum force component: 3.804845431993124e-09 eV/Angstrom Maximum stress component: 1.4251479086342288e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.56860826e-33 0.00000000e+00 2.49327175e-01] [5.00000000e-01 5.00000000e-01 7.49327175e-01] [4.38340622e-33 5.00000000e-01 4.99327175e-01] [5.00000000e-01 0.00000000e+00 9.99327175e-01] [5.00000000e-01 0.00000000e+00 5.00672825e-01] [0.00000000e+00 5.00000000e-01 6.72824944e-04] [5.00000000e-01 5.00000000e-01 2.50672825e-01] [7.24029562e-33 0.00000000e+00 7.50672825e-01] [0.00000000e+00 7.01130990e-33 4.16481448e-01] [5.00000000e-01 5.00000000e-01 9.16481448e-01] [7.24101551e-33 5.00000000e-01 6.66481448e-01] [5.00000000e-01 0.00000000e+00 1.66481448e-01] [5.00000000e-01 0.00000000e+00 3.33518552e-01] [2.09112795e-33 5.00000000e-01 8.33518552e-01] [5.00000000e-01 5.00000000e-01 8.35185519e-02] [0.00000000e+00 0.00000000e+00 5.83518552e-01] [0.00000000e+00 0.00000000e+00 8.23351787e-02] [5.00000000e-01 5.00000000e-01 5.82335179e-01] [4.97248456e-33 5.00000000e-01 3.32335179e-01] [5.00000000e-01 4.52342574e-33 8.32335179e-01] [5.00000000e-01 0.00000000e+00 6.67664821e-01] [6.36463277e-33 5.00000000e-01 1.67664821e-01] [5.00000000e-01 5.00000000e-01 4.17664821e-01] [1.84069976e-33 7.99932132e-33 9.17664821e-01]] cellpar = Cell([[4.044796025088123, -3.2620647478423427e-37, 1.6431967956474317e-41], [-2.3479020146999956e-37, 4.044796025088123, -1.3261973402278708e-19], [-2.105845658714467e-40, -8.097621156794403e-19, 24.17498632774416]]) forces = [[ 2.49279801e-32 -9.72161979e-29 2.90605522e-09] [-8.10159354e-32 -9.73906938e-29 2.90605522e-09] [ 1.24639901e-32 -9.73906938e-29 2.90605522e-09] [ 4.98559602e-32 -9.73408378e-29 2.90605522e-09] [-6.23199503e-33 9.76649016e-29 -2.90605522e-09] [-3.73919702e-32 9.72660539e-29 -2.90605522e-09] [-7.47839403e-32 9.74156218e-29 -2.90605522e-09] [-1.24639901e-32 9.73657658e-29 -2.90605522e-09] [-4.98559602e-32 -2.32250485e-29 6.93370584e-10] [ 6.23199503e-32 -2.32250485e-29 6.93370584e-10] [-6.03984389e-51 -2.33247605e-29 6.93370584e-10] [-6.03984389e-51 -2.31751926e-29 6.93370584e-10] [-4.98559602e-32 2.32749045e-29 -6.93370584e-10] [ 6.23199503e-32 2.31751926e-29 -6.93370584e-10] [ 2.49279801e-32 2.32001206e-29 -6.93370584e-10] [-2.49279801e-32 2.32499765e-29 -6.93370584e-10] [ 3.31434199e-50 1.27995010e-28 -3.80484543e-09] [-4.98559602e-32 1.26997891e-28 -3.80484543e-09] [-1.24639901e-31 1.27346883e-28 -3.80484543e-09] [-1.62031871e-31 1.27446595e-28 -3.80484543e-09] [ 2.49279801e-32 -1.27596163e-28 3.80484543e-09] [ 2.49279801e-32 -1.27297027e-28 3.80484543e-09] [-1.74495861e-31 -1.27496451e-28 3.80484543e-09] [-1.24639901e-31 -1.27496451e-28 3.80484543e-09]] stress = [ 1.42514791e-10 1.42514791e-10 1.10471626e-10 -1.03566731e-27 3.15135701e-35 -3.13069533e-52] energy per atom = -4.216170369995669 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0