element(s): ['C', 'Fe'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5942', '1.0976013', '0.64781681', '0.25388226', '0.65830555'] model name: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.25388226 0.65830555 0. ]] spacegroup = 58 cell = [[4.5942, 0, 0], [0, 5.0426, 0], [0, 0, 2.9762]] ========================================= Step Time Energy fmax BFGS: 0 13:40:25 -22.175391 3.1009 BFGS: 1 13:40:25 -22.525661 2.8466 BFGS: 2 13:40:25 -22.869081 2.5277 BFGS: 3 13:40:25 -23.156247 2.2016 BFGS: 4 13:40:25 -23.384317 1.8822 BFGS: 5 13:40:25 -23.556160 1.6074 BFGS: 6 13:40:25 -23.732921 5.2234 BFGS: 7 13:40:25 -24.605479 5.9525 BFGS: 8 13:40:25 -24.603308 2.3107 BFGS: 9 13:40:25 -25.153706 9.9293 BFGS: 10 13:40:25 -26.441066 7.7977 BFGS: 11 13:40:25 -26.777669 2.3938 BFGS: 12 13:40:25 -26.868208 1.2446 BFGS: 13 13:40:25 -27.058685 1.3584 BFGS: 14 13:40:25 -27.118402 1.8833 BFGS: 15 13:40:25 -27.164251 1.3355 BFGS: 16 13:40:25 -27.236417 4.6406 BFGS: 17 13:40:25 -27.316956 4.2505 BFGS: 18 13:40:25 -27.397416 3.8363 BFGS: 19 13:40:25 -27.482881 4.0681 BFGS: 20 13:40:25 -27.567789 4.4550 BFGS: 21 13:40:25 -27.656114 4.5020 BFGS: 22 13:40:25 -27.740442 4.3782 BFGS: 23 13:40:25 -27.820390 3.7794 BFGS: 24 13:40:25 -27.882659 2.9345 BFGS: 25 13:40:25 -27.916952 1.4316 BFGS: 26 13:40:25 -27.920540 1.0644 BFGS: 27 13:40:25 -27.926991 0.8000 BFGS: 28 13:40:25 -27.930660 0.4783 BFGS: 29 13:40:25 -27.939219 0.5488 BFGS: 30 13:40:25 -27.944126 0.7276 BFGS: 31 13:40:25 -27.948229 0.6362 BFGS: 32 13:40:25 -27.948844 0.6032 BFGS: 33 13:40:25 -27.951930 0.4414 BFGS: 34 13:40:25 -27.945645 1.4158 BFGS: 35 13:40:25 -27.953145 0.1227 BFGS: 36 13:40:25 -27.953292 0.0221 BFGS: 37 13:40:25 -27.953325 0.0051 BFGS: 38 13:40:25 -27.953325 0.0003 BFGS: 39 13:40:25 -27.953325 0.0001 BFGS: 40 13:40:25 -27.953325 0.0000 BFGS: 41 13:40:25 -27.953325 0.0000 BFGS: 42 13:40:25 -27.953325 0.0000 BFGS: 43 13:40:25 -27.953325 0.0000 Minimization converged after 43 steps. Maximum force component: 3.5051700886419563e-10 eV/Angstrom Maximum stress component: 1.228679383176004e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.26345162e-01 6.49272836e-01 3.00930227e-35] [7.73654838e-01 3.50727164e-01 0.00000000e+00] [2.73654838e-01 1.49272836e-01 5.00000000e-01] [7.26345162e-01 8.50727164e-01 5.00000000e-01]] cellpar = Cell([[4.678267787501158, 2.531679467918076e-33, 0.0], [1.1641684589979488e-34, 4.569721184336099, 0.0], [0.0, 0.0, 2.5204581300563786]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.50517009e-10 -2.31740121e-10 0.00000000e+00] [ 3.50517009e-10 2.31740121e-10 7.76676126e-33] [ 3.50517009e-10 -2.31740121e-10 -7.76676126e-33] [-3.50517009e-10 2.31740121e-10 0.00000000e+00]] stress = [-1.22867938e-10 -1.06606362e-10 -7.10157117e-11 0.00000000e+00 0.00000000e+00 5.38841921e-46] energy per atom = -4.658887544528496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0