element(s): ['Cr', 'Fe'] AFLOW prototype label: AB3_cP4_221_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8057'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.8057, 0, 0], [0, 3.8057, 0], [0, 0, 3.8057]] ========================================= Step Time Energy fmax BFGS: 0 08:58:35 -15.481996 1.8536 BFGS: 1 08:58:35 -15.630488 1.8698 BFGS: 2 08:58:35 -15.898281 1.6505 BFGS: 3 08:58:35 -16.114570 1.2109 BFGS: 4 08:58:35 -16.258586 0.7066 BFGS: 5 08:58:35 -16.327200 0.2119 BFGS: 6 08:58:35 -16.334241 0.0083 BFGS: 7 08:58:35 -16.334252 0.0001 BFGS: 8 08:58:35 -16.334252 0.0000 BFGS: 9 08:58:35 -16.334252 0.0000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6701712262589303e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.31702541e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.568994408434815, -1.3302596172802814e-32, -8.363660323039343e-33], [-1.4794173687180958e-32, 3.568994408434815, -2.2668119166127382e-17], [-5.5295791562249075e-33, -2.266811916612737e-17, 3.568994408434815]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.67017123e-13 1.67017123e-13 1.67017123e-13 1.03672977e-29 -4.03197177e-35 2.71883227e-51] energy per atom = -4.083563047459672 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0