element(s): ['Ni', 'Zr'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3053', '3.001543', '1.2247602', '0.41796063', '0.13948881'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0. 0.41796063 0.25 ] [0. 0.13948881 0.25 ]] spacegroup = 63 cell = [[3.3053, 0, 0], [0, 9.921, 0], [0, 0, 4.0482]] ========================================= Step Time Energy fmax BFGS: 0 16:18:50 -141.874428 50.2615 BFGS: 1 16:18:50 -149.295282 40.6454 BFGS: 2 16:18:50 -154.518576 35.1170 BFGS: 3 16:18:50 -159.476250 28.2837 BFGS: 4 16:18:50 -162.921341 23.2176 BFGS: 5 16:18:50 -165.311943 19.1516 BFGS: 6 16:18:50 -167.026826 15.7879 BFGS: 7 16:18:51 -168.264663 12.9331 BFGS: 8 16:18:51 -169.167724 10.5207 BFGS: 9 16:18:51 -169.821004 8.4027 BFGS: 10 16:18:51 -170.291156 6.5719 BFGS: 11 16:18:51 -170.621841 4.9836 BFGS: 12 16:18:51 -170.848059 3.6210 BFGS: 13 16:18:51 -170.997668 2.4653 BFGS: 14 16:18:51 -171.093860 1.5043 BFGS: 15 16:18:51 -171.155733 0.7292 BFGS: 16 16:18:51 -171.198718 1.0874 BFGS: 17 16:18:51 -171.233813 1.4388 BFGS: 18 16:18:51 -171.266454 1.6662 BFGS: 19 16:18:51 -171.299065 1.7838 BFGS: 20 16:18:51 -171.331837 1.8054 BFGS: 21 16:18:51 -171.364070 1.7390 BFGS: 22 16:18:51 -171.394897 1.5972 BFGS: 23 16:18:51 -171.422670 1.3550 BFGS: 24 16:18:51 -171.446314 1.0178 BFGS: 25 16:18:51 -171.462848 0.4979 BFGS: 26 16:18:51 -171.467942 0.2349 BFGS: 27 16:18:51 -171.469797 0.1366 BFGS: 28 16:18:51 -171.470206 0.0490 BFGS: 29 16:18:51 -171.470248 0.0208 BFGS: 30 16:18:51 -171.470259 0.0074 BFGS: 31 16:18:51 -171.470263 0.0028 BFGS: 32 16:18:51 -171.470263 0.0012 BFGS: 33 16:18:51 -171.470263 0.0003 BFGS: 34 16:18:51 -171.470263 0.0001 BFGS: 35 16:18:51 -171.470263 0.0000 BFGS: 36 16:18:51 -171.470263 0.0000 BFGS: 37 16:18:51 -171.470263 0.0000 BFGS: 38 16:18:51 -171.470263 0.0000 Minimization converged after 38 steps. Maximum force component: 1.3063180577525448e-09 eV/Angstrom Maximum stress component: 1.6157601542614224e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 4.33345100e-01 2.50000000e-01] [6.83713484e-35 5.66654900e-01 7.50000000e-01] [5.00000000e-01 9.33345100e-01 2.50000000e-01] [5.00000000e-01 6.66549005e-02 7.50000000e-01] [2.53906780e-36 1.48317899e-01 2.50000000e-01] [0.00000000e+00 8.51682101e-01 7.50000000e-01] [5.00000000e-01 6.48317899e-01 2.50000000e-01] [5.00000000e-01 3.51682101e-01 7.50000000e-01]] cellpar = Cell([[3.8216089905370256, -5.353569334219868e-36, 0.0], [3.1768423664262606e-35, 10.166956213843022, 0.0], [0.0, 0.0, 3.9153563489283285]]) forces = [[ 1.17762419e-31 -1.23634300e-09 0.00000000e+00] [ 8.24336933e-32 1.23634300e-09 7.72167888e-31] [ 9.42099352e-32 -1.23634300e-09 0.00000000e+00] [ 6.10892549e-32 1.23634300e-09 7.72167888e-31] [ 4.08181806e-45 1.30631806e-09 7.72167888e-31] [-4.71049676e-32 -1.30631806e-09 -7.72167888e-31] [ 2.35524838e-32 1.30631806e-09 -7.72167888e-31] [-2.35524838e-32 -1.30631806e-09 7.72167888e-31]] stress = [-1.61576015e-10 -7.55777494e-11 -1.23675454e-10 0.00000000e+00 0.00000000e+00 -2.53789262e-33] energy per atom = -21.43378291334694 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0