element(s): ['Cr', 'Fe'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0773'] model name: EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.0773, 0, 0], [0, 6.0773, 0], [0, 0, 6.0773]] ========================================= Step Time Energy fmax BFGS: 0 13:54:44 -61.863077 1.5247 BFGS: 1 13:54:44 -61.961968 1.5020 BFGS: 2 13:54:44 -62.183291 1.4486 BFGS: 3 13:54:44 -62.396445 1.3931 BFGS: 4 13:54:44 -62.601137 1.3358 BFGS: 5 13:54:44 -62.797091 1.2766 BFGS: 6 13:54:44 -62.984045 1.2158 BFGS: 7 13:54:44 -63.161747 1.1533 BFGS: 8 13:54:44 -63.329955 1.0892 BFGS: 9 13:54:44 -63.488433 1.0236 BFGS: 10 13:54:44 -63.636957 0.9565 BFGS: 11 13:54:44 -63.775305 0.8879 BFGS: 12 13:54:44 -63.903261 0.8179 BFGS: 13 13:54:44 -64.020612 0.7465 BFGS: 14 13:54:44 -64.127144 0.6737 BFGS: 15 13:54:44 -64.222642 0.5994 BFGS: 16 13:54:44 -64.306885 0.5236 BFGS: 17 13:54:44 -64.379641 0.4461 BFGS: 18 13:54:44 -64.440541 0.3653 BFGS: 19 13:54:44 -64.489052 0.2809 BFGS: 20 13:54:44 -64.524614 0.1926 BFGS: 21 13:54:44 -64.546641 0.1004 BFGS: 22 13:54:44 -64.554516 0.0039 BFGS: 23 13:54:44 -64.554528 0.0001 BFGS: 24 13:54:44 -64.554528 0.0000 BFGS: 25 13:54:44 -64.554528 0.0000 Minimization converged after 25 steps. Maximum force component: 1.9008111463343996e-31 eV/Angstrom Maximum stress component: 1.4474716253210393e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', '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 1.35881141e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.35881141e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.20686698e-49] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.669454711601773, 2.0548909951567663e-32, -3.765874161149394e-33], [3.515754262770533e-32, 5.669454711601773, 1.0745208926686457e-17], [4.19084267809789e-33, 1.0745208926686448e-17, 5.669454711601773]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.36758904e-33 -2.32938082e-32 -1.12101452e-31] [-5.11371883e-32 9.73608390e-32 -8.28022089e-32] [ 1.31027671e-32 -5.96903835e-32 1.74703562e-31] [-5.38669315e-32 6.32390496e-32 1.76887356e-31] [ 2.18379452e-32 -1.07733863e-31 1.26660082e-31] [-1.01910411e-32 7.42490137e-32 1.12283435e-31] [ 3.63965753e-33 5.02272739e-32 -1.52865616e-31] [ 2.32028168e-32 -1.40308798e-31 -1.90081115e-31]] stress = [1.44747163e-13 1.44747163e-13 1.44747163e-13 9.70172441e-32 1.59781553e-35 8.15893464e-54] energy per atom = -4.03465797203153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0