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 14:37:52 -141.874428 50.261464 BFGS: 1 14:37:52 -149.295282 40.645378 BFGS: 2 14:37:52 -154.518576 35.116985 BFGS: 3 14:37:52 -159.476250 28.283714 BFGS: 4 14:37:52 -162.921341 23.217641 BFGS: 5 14:37:52 -165.311943 19.151568 BFGS: 6 14:37:52 -167.026826 15.787927 BFGS: 7 14:37:52 -168.264663 12.933073 BFGS: 8 14:37:52 -169.167724 10.520692 BFGS: 9 14:37:52 -169.821004 8.402664 BFGS: 10 14:37:52 -170.291156 6.571898 BFGS: 11 14:37:52 -170.621841 4.983631 BFGS: 12 14:37:52 -170.848059 3.620962 BFGS: 13 14:37:52 -170.997668 2.465252 BFGS: 14 14:37:52 -171.093860 1.504273 BFGS: 15 14:37:52 -171.155733 0.729187 BFGS: 16 14:37:53 -171.198718 1.087418 BFGS: 17 14:37:53 -171.233813 1.438835 BFGS: 18 14:37:53 -171.266454 1.666210 BFGS: 19 14:37:53 -171.299065 1.783840 BFGS: 20 14:37:53 -171.331837 1.805385 BFGS: 21 14:37:53 -171.364070 1.739045 BFGS: 22 14:37:53 -171.394897 1.597196 BFGS: 23 14:37:53 -171.422670 1.355048 BFGS: 24 14:37:53 -171.446314 1.017767 BFGS: 25 14:37:53 -171.462848 0.497854 BFGS: 26 14:37:53 -171.467942 0.234880 BFGS: 27 14:37:53 -171.469797 0.136570 BFGS: 28 14:37:53 -171.470206 0.048970 BFGS: 29 14:37:53 -171.470248 0.020807 BFGS: 30 14:37:53 -171.470259 0.007432 BFGS: 31 14:37:53 -171.470263 0.002762 BFGS: 32 14:37:53 -171.470263 0.001160 BFGS: 33 14:37:53 -171.470263 0.000299 BFGS: 34 14:37:53 -171.470263 0.000057 BFGS: 35 14:37:53 -171.470263 0.000008 BFGS: 36 14:37:53 -171.470263 0.000002 BFGS: 37 14:37:53 -171.470263 0.000000 BFGS: 38 14:37:53 -171.470263 0.000000 Minimization converged after 38 steps. Maximum force component: 1.3063606668314333e-09 eV/Angstrom Maximum stress component: 1.6157989326786826e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[1.68518870e-34 4.33345100e-01 2.50000000e-01] [1.76029354e-34 5.66654900e-01 7.50000000e-01] [5.00000000e-01 9.33345100e-01 2.50000000e-01] [5.00000000e-01 6.66549005e-02 7.50000000e-01] [0.00000000e+00 1.48317899e-01 2.50000000e-01] [4.41986163e-36 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([[3.8216089905370247, 2.075830932769788e-35, 0.0], [-5.847173739079669e-35, 10.166956213843022, 0.0], [0.0, 0.0, 3.915356348928328]]) forces = [[ 7.11049387e-45 -1.23635936e-09 3.08867155e-30] [-7.11049387e-45 1.23635936e-09 -3.08867155e-30] [ 7.11049387e-45 -1.23635936e-09 0.00000000e+00] [-7.11049387e-45 1.23635936e-09 0.00000000e+00] [-1.88419870e-31 1.30636067e-09 -1.54433578e-30] [ 3.76839741e-31 -1.30636067e-09 3.08867155e-30] [-3.76839741e-31 1.30636067e-09 -1.54433578e-30] [ 3.76839741e-31 -1.30636067e-09 1.54433578e-30]] stress = [-1.61579893e-10 -7.55796962e-11 -1.23679450e-10 0.00000000e+00 0.00000000e+00 2.14717715e-45] energy per atom = -21.433782913346946 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0