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 16:42:25 -22.175391 3.100881 BFGS: 1 16:42:25 -22.525661 2.846643 BFGS: 2 16:42:26 -22.869081 2.527699 BFGS: 3 16:42:26 -23.156247 2.201575 BFGS: 4 16:42:26 -23.384317 1.882197 BFGS: 5 16:42:26 -23.556160 1.607418 BFGS: 6 16:42:26 -23.732921 5.223354 BFGS: 7 16:42:26 -24.605479 5.952451 BFGS: 8 16:42:26 -24.603308 2.310650 BFGS: 9 16:42:26 -25.153706 9.929272 BFGS: 10 16:42:27 -26.441066 7.797663 BFGS: 11 16:42:27 -26.777669 2.393837 BFGS: 12 16:42:27 -26.868208 1.244619 BFGS: 13 16:42:27 -27.058685 1.358401 BFGS: 14 16:42:27 -27.118402 1.883256 BFGS: 15 16:42:27 -27.164251 1.335473 BFGS: 16 16:42:27 -27.236417 4.640611 BFGS: 17 16:42:27 -27.316956 4.250547 BFGS: 18 16:42:27 -27.397416 3.836289 BFGS: 19 16:42:27 -27.482881 4.068112 BFGS: 20 16:42:28 -27.567789 4.455007 BFGS: 21 16:42:28 -27.656114 4.501980 BFGS: 22 16:42:28 -27.740442 4.378159 BFGS: 23 16:42:28 -27.820390 3.779416 BFGS: 24 16:42:28 -27.882659 2.934537 BFGS: 25 16:42:28 -27.916952 1.431575 BFGS: 26 16:42:28 -27.920540 1.064422 BFGS: 27 16:42:28 -27.926991 0.799961 BFGS: 28 16:42:28 -27.930660 0.478288 BFGS: 29 16:42:28 -27.939219 0.548841 BFGS: 30 16:42:29 -27.944126 0.727556 BFGS: 31 16:42:29 -27.948229 0.636223 BFGS: 32 16:42:29 -27.948844 0.603207 BFGS: 33 16:42:29 -27.951930 0.441445 BFGS: 34 16:42:29 -27.945645 1.415763 BFGS: 35 16:42:29 -27.953145 0.122739 BFGS: 36 16:42:29 -27.953292 0.022127 BFGS: 37 16:42:29 -27.953325 0.005109 BFGS: 38 16:42:29 -27.953325 0.000343 BFGS: 39 16:42:29 -27.953325 0.000078 BFGS: 40 16:42:30 -27.953325 0.000013 BFGS: 41 16:42:30 -27.953325 0.000001 BFGS: 42 16:42:30 -27.953325 0.000000 BFGS: 43 16:42:30 -27.953325 0.000000 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