element(s): ['Ni'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.582', '1.5943455'] model name: EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.582, 0, 0], [-1.291, 2.2360775925714, 0], [0, 0, 4.1166]] ========================================= Step Time Energy fmax BFGS: 0 14:06:32 -8.933259 0.988222 BFGS: 1 14:06:32 -8.958926 0.817044 BFGS: 2 14:06:32 -9.006420 0.343264 BFGS: 3 14:06:32 -9.008912 0.334537 BFGS: 4 14:06:32 -9.011699 0.231022 BFGS: 5 14:06:32 -9.013742 0.056758 BFGS: 6 14:06:32 -9.013981 0.012630 BFGS: 7 14:06:32 -9.013990 0.000679 BFGS: 8 14:06:32 -9.013990 0.000086 BFGS: 9 14:06:32 -9.013990 0.000002 BFGS: 10 14:06:32 -9.013990 0.000000 BFGS: 11 14:06:32 -9.013990 0.000000 Minimization converged after 11 steps. Maximum force component: 8.83355282344584e-33 eV/Angstrom Maximum stress component: 1.1486880271516004e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.482593270419373, -9.631100891425026e-19, 1.9406351480303795e-36], [-1.2412966352096866, 2.149988839447467, -1.9793974326732223e-36], [2.5785291406888725e-37, 2.361113734155159e-36, 4.185687888916911]]) forces = [[ 5.10005410e-33 8.83355282e-33 -1.59260682e-70] [-5.10005410e-33 -8.83355282e-33 1.59260682e-70]] stress = [ 1.14868803e-11 1.14868803e-11 -9.82417243e-12 -9.13116422e-34 3.90044619e-47 -1.65398095e-27] energy per atom = -4.506995104695847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0