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 10:58:44 -141.874428 50.261464 BFGS: 1 10:58:44 -149.295282 40.645378 BFGS: 2 10:58:44 -154.518576 35.116985 BFGS: 3 10:58:44 -159.476250 28.283714 BFGS: 4 10:58:44 -162.921341 23.217641 BFGS: 5 10:58:44 -165.311943 19.151568 BFGS: 6 10:58:44 -167.026826 15.787927 BFGS: 7 10:58:44 -168.264663 12.933073 BFGS: 8 10:58:44 -169.167724 10.520692 BFGS: 9 10:58:44 -169.821004 8.402664 BFGS: 10 10:58:44 -170.291156 6.571898 BFGS: 11 10:58:44 -170.621841 4.983631 BFGS: 12 10:58:44 -170.848059 3.620962 BFGS: 13 10:58:44 -170.997668 2.465252 BFGS: 14 10:58:44 -171.093860 1.504273 BFGS: 15 10:58:44 -171.155733 0.729187 BFGS: 16 10:58:44 -171.198718 1.087418 BFGS: 17 10:58:44 -171.233813 1.438835 BFGS: 18 10:58:44 -171.266454 1.666210 BFGS: 19 10:58:44 -171.299065 1.783840 BFGS: 20 10:58:44 -171.331837 1.805385 BFGS: 21 10:58:44 -171.364070 1.739045 BFGS: 22 10:58:44 -171.394897 1.597196 BFGS: 23 10:58:44 -171.422670 1.355048 BFGS: 24 10:58:45 -171.446314 1.017767 BFGS: 25 10:58:45 -171.462848 0.497854 BFGS: 26 10:58:45 -171.467942 0.234880 BFGS: 27 10:58:45 -171.469797 0.136570 BFGS: 28 10:58:45 -171.470206 0.048970 BFGS: 29 10:58:45 -171.470248 0.020807 BFGS: 30 10:58:45 -171.470259 0.007432 BFGS: 31 10:58:45 -171.470263 0.002762 BFGS: 32 10:58:45 -171.470263 0.001160 BFGS: 33 10:58:45 -171.470263 0.000299 BFGS: 34 10:58:45 -171.470263 0.000057 BFGS: 35 10:58:45 -171.470263 0.000008 BFGS: 36 10:58:45 -171.470263 0.000002 BFGS: 37 10:58:45 -171.470263 0.000000 BFGS: 38 10:58:45 -171.470263 0.000000 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