Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002 Computed model cutoff of 3.996450652778149 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: -55.009214 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5898104578256627, total energy = -55.009214053387026 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: -55.009214 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5898104480351316, total energy = -55.00921405338708 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: -55.009214 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.589810445671901, total energy = -55.00921405338706 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: -55.009214 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5898105094791437, total energy = -55.009214053386984 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: -55.009214 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.589810468256476, total energy = -55.009214053387026 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: -55.009214 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.589810450526421, total energy = -55.009214053387055 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: -55.009214 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5898104738909757, total energy = -55.00921405338704 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: -55.009214 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5898104459047318, total energy = -55.009214053387005 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: -55.009214 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.589810463786126, total energy = -55.00921405338705 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: -55.009214 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.589810463786126, total energy = -55.00921405338702 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: -55.009214 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5898104683612475, total energy = -55.00921405338702 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: -55.009214 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5898104563355444, total energy = -55.009214053387005 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: -55.009214 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.589810434728861, total energy = -55.00921405338704 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: -55.009214 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.589810432615923, total energy = -55.009214053386984 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: -55.009214 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.589810456335544, total energy = -55.009214053387026 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: -55.009214 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5898104578256604, total energy = -55.00921405338701 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: -55.009214 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5898104503750794, total energy = -55.00921405338705 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: -55.009214 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.589810434728861, total energy = -55.009214053386984 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: -55.009214 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5898104408406644, total energy = -55.00921405338704 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: -55.009214 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.589810432214289, total energy = -55.009214053387005 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: -55.009214 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5898104494437555, total energy = -55.00921405338701 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: -55.009214 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5898104673251483, total energy = -55.00921405338699 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: 0.000000 Iterations: 33 Function evaluations: 96 Results for this minimization: a = 4.125, total energy = 0.0 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: 0.000000 Iterations: 32 Function evaluations: 94 Results for this minimization: a = 4.0687500000000005, total energy = 0.0 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: 0.000000 Iterations: 32 Function evaluations: 94 Results for this minimization: a = 4.2, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.58981045] Angstroms and c = 3.3833142017145397 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -55.009214 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.5898104824422803, c = 4.229142786156202, total energy = -55.00921405338702 Attempting to perform relaxation using initial lattice constant guess of a = [2.58981045] Angstroms and c = 3.5947713393216985 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -55.009214 Iterations: 62 Function evaluations: 141 Results for this minimization: a = 2.5898105268652234, c = 4.229142741972314, total energy = -55.00921405338698 Attempting to perform relaxation using initial lattice constant guess of a = [2.58981045] Angstroms and c = 3.8062284769288572 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -55.009214 Iterations: 74 Function evaluations: 153 Results for this minimization: a = 2.589810427559919, c = 4.229142781678503, total energy = -55.009214053387026 Attempting to perform relaxation using initial lattice constant guess of a = [2.58981045] Angstroms and c = 4.017685614536016 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -55.009214 Iterations: 64 Function evaluations: 140 Results for this minimization: a = 2.589810402325938, c = 4.22914284313949, total energy = -55.00921405338701 Attempting to perform relaxation using initial lattice constant guess of a = [2.58981045] Angstroms and c = 4.229142752143175 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -55.009214 Iterations: 65 Function evaluations: 141 Results for this minimization: a = 2.5898104487106686, c = 4.229142753132948, total energy = -55.00921405338703 Attempting to perform relaxation using initial lattice constant guess of a = [2.58981045] Angstroms and c = 4.440599889750334 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -55.009214 Iterations: 64 Function evaluations: 141 Results for this minimization: a = 2.5898104271859625, c = 4.229142815680609, total energy = -55.00921405338702 Attempting to perform relaxation using initial lattice constant guess of a = [2.58981045] Angstroms and c = 4.652057027357492 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -55.009214 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 2.589810500247425, c = 4.229142651733783, total energy = -55.00921405338701 Attempting to perform relaxation using initial lattice constant guess of a = [2.58981045] Angstroms and c = 4.863514164964651 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -55.009214 Iterations: 73 Function evaluations: 157 Results for this minimization: a = 2.589810464210778, c = 4.2291427445320435, total energy = -55.009214053387055 Attempting to perform relaxation using initial lattice constant guess of a = [2.58981045] Angstroms and c = 5.07497130257181 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -55.009214 Iterations: 73 Function evaluations: 162 Results for this minimization: a = 2.5898104798004455, c = 4.229142876223667, total energy = -55.009214053387005 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.58981045] Angstroms, c = [4.22914275] Angstroms, c/a = 1.632993 Total energy: -55.00921405338708 eV Cohesive energy: -13.75230351334677 eV/atom ============================================================================== ============================================================================== Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions