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_MaiselKoZhang_2017_VNiTi__SM_971529344487_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 17:21:25 -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 17:21:27 -480.969244 0.4608 BFGS: 9 17:21:27 -481.055401 0.4469 BFGS: 10 17:21:27 -481.129939 0.4334 BFGS: 11 17:21:27 -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 17:21:30 -481.331369 0.3617 BFGS: 16 17:21:30 -481.360073 0.3461 BFGS: 17 17:21:31 -481.391813 0.3303 BFGS: 18 17:21:31 -481.427084 0.3143 BFGS: 19 17:21:31 -481.465738 0.2981 BFGS: 20 17:21:32 -481.507367 0.2819 BFGS: 21 17:21:32 -481.551457 0.2655 BFGS: 22 17:21:32 -481.597443 0.2490 BFGS: 23 17:21:33 -481.644722 0.2324 BFGS: 24 17:21:33 -481.692652 0.2157 BFGS: 25 17:21:33 -481.740563 0.1988 BFGS: 26 17:21:34 -481.787759 0.1817 BFGS: 27 17:21:34 -481.833537 0.1644 BFGS: 28 17:21:34 -481.877195 0.1469 BFGS: 29 17:21:35 -481.918042 0.1292 BFGS: 30 17:21:36 -481.955415 0.1113 BFGS: 31 17:21:36 -481.988677 0.0958 BFGS: 32 17:21:37 -482.017217 0.0791 BFGS: 33 17:21:37 -482.040453 0.0614 BFGS: 34 17:21:37 -482.057807 0.0424 BFGS: 35 17:21:37 -482.068676 0.0220 BFGS: 36 17:21:38 -482.072296 0.0043 BFGS: 37 17:21:38 -482.072353 0.0031 BFGS: 38 17:21:38 -482.072422 0.0007 BFGS: 39 17:21:38 -482.072426 0.0003 BFGS: 40 17:21:38 -482.072427 0.0000 BFGS: 41 17:21:38 -482.072427 0.0000 BFGS: 42 17:21:38 -482.072427 0.0000 Minimization converged after 42 steps. Maximum force component: 4.679963484024828e-09 eV/Angstrom Maximum stress component: 4.93817018093596e-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([[11.300607669438115, -5.1231433351823956e-33, 1.8520975419463656e-32], [-1.5612772348139195e-32, 11.300607669438115, -4.047913944137356e-18], [1.086896638777631e-32, -4.047913944137278e-18, 11.300607669438115]]) forces = [[ 4.67996348e-09 4.67996348e-09 4.67996348e-09] [-4.67996348e-09 -4.67996348e-09 4.67996348e-09] [-4.67996348e-09 4.67996348e-09 -4.67996348e-09] [ 4.67996348e-09 -4.67996348e-09 -4.67996348e-09] [ 4.67996348e-09 4.67996348e-09 -4.67996348e-09] [-4.67996348e-09 -4.67996348e-09 -4.67996348e-09] [ 4.67996348e-09 -4.67996348e-09 4.67996348e-09] [-4.67996348e-09 4.67996348e-09 4.67996348e-09] [ 4.67996348e-09 4.67996348e-09 -4.67996348e-09] [ 4.67996348e-09 -4.67996348e-09 4.67996348e-09] [-4.67996348e-09 4.67996348e-09 4.67996348e-09] [-4.67996348e-09 -4.67996348e-09 4.67996348e-09] [-4.67996348e-09 4.67996348e-09 -4.67996348e-09] [ 4.67996348e-09 -4.67996348e-09 -4.67996348e-09] [ 4.67996348e-09 4.67996348e-09 4.67996348e-09] [-4.67996348e-09 -4.67996348e-09 4.67996348e-09] [-4.67996348e-09 4.67996348e-09 -4.67996348e-09] [ 4.67996348e-09 4.67996348e-09 -4.67996348e-09] [-4.67996348e-09 -4.67996348e-09 -4.67996348e-09] [ 4.67996348e-09 -4.67996348e-09 4.67996348e-09] [ 4.67996348e-09 4.67996348e-09 -4.67996348e-09] [ 4.67996348e-09 -4.67996348e-09 4.67996348e-09] [-4.67996348e-09 -4.67996348e-09 4.67996348e-09] [-4.67996348e-09 4.67996348e-09 -4.67996348e-09] [ 4.67996348e-09 4.67996348e-09 4.67996348e-09] [ 4.67996348e-09 -4.67996348e-09 -4.67996348e-09] [-4.67996348e-09 -4.67996348e-09 -4.67996348e-09] [-4.67996348e-09 4.67996348e-09 4.67996348e-09] [-4.67996348e-09 4.67996348e-09 4.67996348e-09] [ 4.67996348e-09 -4.67996348e-09 -4.67996348e-09] [ 4.67996348e-09 4.67996348e-09 4.67996348e-09] [-4.67996348e-09 -4.67996348e-09 -4.67996348e-09] [ 2.08936116e-31 8.12529338e-32 9.28604958e-32] [ 1.74113430e-32 -2.32151239e-32 -1.08820894e-32] [ 9.28604958e-32 -4.20984113e-65 1.52192432e-64] [ 5.80378099e-33 5.80378099e-33 -1.16075620e-32] [-1.85720992e-31 -3.48226859e-32 -5.22340289e-32] [-7.83510433e-32 -3.48226859e-32 -8.12529338e-32] [ 1.16075620e-32 4.64302479e-32 -8.12529338e-32] [ 4.64302479e-32 1.39290744e-31 1.04468058e-31] [-1.68309649e-31 1.45094525e-32 -8.12529338e-32] [ 5.80378099e-32 -2.32151239e-32 1.27683182e-31] [ 2.32151239e-32 8.70567148e-32 1.74113430e-32] [-4.64302479e-32 -4.06264669e-32 -3.77245764e-32] [ 2.08936116e-31 9.28604958e-32 1.56702087e-31] [-6.96453718e-32 -1.74113430e-31 -2.20543677e-31] [-3.48226859e-32 1.85720992e-31 6.38415909e-32] [ 1.27683182e-31 1.74113430e-31 1.71211539e-31] [ 7.43953838e-10 1.97328554e-31 1.45094525e-31] [-7.43953838e-10 -2.66611189e-32 -6.96453718e-32] [-7.43953838e-10 8.99586053e-32 5.80378099e-32] [ 7.43953838e-10 1.82819101e-31 1.74113430e-31] [-2.32151239e-32 7.43953838e-10 -2.66377832e-28] [ 1.02783693e-42 -7.43953838e-10 2.66649159e-28] [-1.37114326e-31 -7.43953838e-10 2.66544691e-28] [-6.96453718e-32 7.43953838e-10 -2.66509868e-28] [ 6.67434813e-32 -2.66364774e-28 7.43953838e-10] [ 1.13173729e-31 2.66457634e-28 -7.43953838e-10] [ 1.74113430e-32 2.66475045e-28 -7.43953838e-10] [ 5.51359194e-32 -2.66538887e-28 7.43953838e-10] [ 8.12529338e-32 7.43953838e-10 -2.66466340e-28] [ 3.48226859e-32 -7.43953838e-10 2.66347362e-28] [ 8.12529338e-32 -7.43953838e-10 2.66393793e-28] [ 6.96453718e-32 7.43953838e-10 -2.66486653e-28] [ 7.43953838e-10 -1.16075620e-31 1.21929295e-42] [-7.43953838e-10 -6.38415909e-32 -9.28604958e-32] [-7.43953838e-10 -1.39290744e-31 -8.12529338e-32] [ 7.43953838e-10 -1.04468058e-31 -2.32151239e-32] [-1.16075620e-32 2.66417008e-28 -7.43953838e-10] [ 6.96453718e-32 -2.66463438e-28 7.43953838e-10] [ 9.28604958e-32 -2.66370577e-28 7.43953838e-10] [-6.67434813e-32 2.66440223e-28 -7.43953838e-10] [ 7.43953838e-10 -2.32151239e-32 -1.16075620e-31] [-7.43953838e-10 -1.04468058e-31 -1.07369948e-31] [ 2.32151239e-32 7.43953838e-10 -2.66400322e-28] [ 5.80378099e-32 -7.43953838e-10 2.66382185e-28] [ 7.15537562e-43 -2.66417008e-28 7.43953838e-10] [ 1.45547945e-32 2.66480849e-28 -7.43953838e-10] [-5.80378099e-32 7.43953838e-10 -2.66707197e-28] [-5.22340289e-32 -7.43953838e-10 2.66539613e-28] [-7.43953838e-10 1.39290744e-31 -1.16075620e-31] [ 7.43953838e-10 2.90189049e-32 9.86642768e-32] [ 2.90189049e-32 -2.66324147e-28 7.43953838e-10] [ 8.12529338e-32 2.66579514e-28 -7.43953838e-10] [ 7.43953838e-10 4.64302479e-32 -6.96453718e-32] [-7.43953838e-10 -1.16075620e-31 -9.28604958e-32] [-7.54491528e-32 -7.43953838e-10 2.66518574e-28] [ 4.50019737e-33 7.43953838e-10 -2.66382185e-28] [-7.43953838e-10 -4.06264669e-32 -1.05919003e-31] [ 7.43953838e-10 -4.64302479e-32 -3.48226859e-32] [-8.12529338e-32 2.66451830e-28 -7.43953838e-10] [ 3.48226859e-32 -2.66370577e-28 7.43953838e-10] [ 4.64302479e-32 7.43953838e-10 -2.66579514e-28] [ 6.96453718e-32 -7.43953838e-10 2.66480849e-28] [ 5.22340289e-32 -2.66509868e-28 7.43953838e-10] [-1.16075620e-32 2.66405400e-28 -7.43953838e-10]] stress = [4.93817018e-10 4.93817018e-10 4.93817018e-10 6.08349051e-26 6.43466002e-35 2.52091247e-50] energy per atom = -5.021587778062462 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0