Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002 Computed model cutoff of 4.099989573955577 Angstroms Computed isolated atomic energy of 0.0 eV for species Fe ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5513237349689026, total energy = -16.918513831699638 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5513237465638676, total energy = -16.91851383169963 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5513237565755844, total energy = -16.918513831699617 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.55132373310626, total energy = -16.918513831699634 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.5513237358070935, total energy = -16.918513831699645 Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.5513237357139604, total energy = -16.918513831699634 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5513237456791114, total energy = -16.918513831699627 Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.551323724910617, total energy = -16.918513831699624 Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5513237355276948, total energy = -16.91851383169963 Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.551323722302914, total energy = -16.918513831699627 Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.551323746144772, total energy = -16.918513831699624 Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.551323724351824, total energy = -16.918513831699634 Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.5513237342238426, total energy = -16.918513831699627 Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.5513237352482974, total energy = -16.91851383169963 Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.5513237249106164, total energy = -16.918513831699627 Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5513237565755844, total energy = -16.918513831699617 Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.551323734689503, total energy = -16.918513831699627 Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5513237342238426, total energy = -16.918513831699627 Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.551323735713958, total energy = -16.91851383169963 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5513237344101065, total energy = -16.918513831699627 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.551323745027185, total energy = -16.918513831699617 Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5513237455859765, total energy = -16.918513831699627 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5513237360864878, total energy = -16.91851383169962 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5513237344101043, total energy = -16.91851383169962 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5513237342238404, total energy = -16.918513831699627 Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.918514 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.551323737588246, total energy = -16.918513831699624 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.55132374] Angstroms and c = 3.333035371401992 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.918514 Iterations: 66 Function evaluations: 145 Results for this minimization: a = 2.5513237306081233, c = 4.166294207143794, total energy = -16.91851383169963 Attempting to perform relaxation using initial lattice constant guess of a = [2.55132374] Angstroms and c = 3.5413500821146164 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.918514 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.551323728189765, c = 4.166294232151556, total energy = -16.918513831699627 Attempting to perform relaxation using initial lattice constant guess of a = [2.55132374] Angstroms and c = 3.749664792827241 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.918514 Iterations: 73 Function evaluations: 150 Results for this minimization: a = 2.5513237303134146, c = 4.166294251055577, total energy = -16.91851383169962 Attempting to perform relaxation using initial lattice constant guess of a = [2.55132374] Angstroms and c = 3.9579795035398653 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.918514 Iterations: 65 Function evaluations: 142 Results for this minimization: a = 2.5513237186240803, c = 4.166294200955509, total energy = -16.918513831699627 Attempting to perform relaxation using initial lattice constant guess of a = [2.55132374] Angstroms and c = 4.16629421425249 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -16.918514 Iterations: 66 Function evaluations: 139 Results for this minimization: a = 2.5513237358070935, c = 4.16629421425249, total energy = -16.91851383169963 Attempting to perform relaxation using initial lattice constant guess of a = [2.55132374] Angstroms and c = 4.3746089249651146 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -16.918514 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.5513237263027673, c = 4.166294204609982, total energy = -16.91851383169963 Attempting to perform relaxation using initial lattice constant guess of a = [2.55132374] Angstroms and c = 4.582923635677739 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -16.918514 Iterations: 70 Function evaluations: 147 Results for this minimization: a = 2.551323742131535, c = 4.166294214639415, total energy = -16.918513831699624 Attempting to perform relaxation using initial lattice constant guess of a = [2.55132374] Angstroms and c = 4.791238346390363 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -16.918514 Iterations: 73 Function evaluations: 151 Results for this minimization: a = 2.5513237364675434, c = 4.166294185189505, total energy = -16.91851383169963 Attempting to perform relaxation using initial lattice constant guess of a = [2.55132374] Angstroms and c = 4.999553057102988 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -16.918514 Iterations: 73 Function evaluations: 153 Results for this minimization: a = 2.5513237287450226, c = 4.166294228611346, total energy = -16.918513831699624 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.55132374] Angstroms, c = [4.16629421] Angstroms, c/a = 1.632993 Total energy: -16.918513831699645 eV Cohesive energy: -4.229628457924911 eV/atom ============================================================================== ============================================================================== Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26