Element = Lattice = Model = Element: Fe Lattice: hcp Model: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 Computed model cutoff of 3.3456001421809334 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: -16.617905 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5787662561982914, total energy = -16.617905469919293 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: -16.617905 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.578766268957405, total energy = -16.617905469919293 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: -16.617905 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5787662698421627, total energy = -16.61790546991929 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: -16.617905 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.578766265697783, total energy = -16.617905469919293 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: -16.617905 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5787662597373155, total energy = -16.61790546991929 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: -16.617905 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5787662681890673, total energy = -16.61790546991929 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: -16.617905 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.578766277350951, total energy = -16.61790546991929 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: -16.617905 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.5787662686780095, total energy = -16.617905469919286 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: -16.617905 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.578766262531283, total energy = -16.61790546991929 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: -16.617905 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5787662583461506, total energy = -16.617905469919293 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: -16.617905 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.578766270633787, total energy = -16.617905469919293 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: -16.617905 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5787662636954343, total energy = -16.61790546991929 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: -16.617905 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.5787662621587515, total energy = -16.61790546991929 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: -16.617905 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.578766267001629, total energy = -16.617905469919286 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: -16.617905 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.5787662759423253, total energy = -16.61790546991929 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: -16.617905 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5787662653252474, total energy = -16.61790546991929 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: -16.617905 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5787662583403286, total energy = -16.617905469919297 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: -16.617905 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5787662621587515, total energy = -16.617905469919286 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: -16.617905 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5787662684917443, total energy = -16.617905469919293 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: -16.617905 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.57876625554636, total energy = -16.61790546991929 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: -16.617905 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5787662676535525, total energy = -16.617905469919293 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 3.3688861327146618 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.618028 Iterations: 71 Function evaluations: 149 Results for this minimization: a = 2.5808951859081644, c = 4.204164296700751, total energy = -16.618027985681643 Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 3.5794415160093283 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.618028 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.5808951776400235, c = 4.204164263278381, total energy = -16.618027985681646 Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 3.7899968993039947 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.618028 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.580895185670655, c = 4.204164277366128, total energy = -16.618027985681646 Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 4.000552282598662 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.618028 Iterations: 64 Function evaluations: 138 Results for this minimization: a = 2.5808951753298013, c = 4.204164286781135, total energy = -16.618027985681643 Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 4.211107665893328 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -16.618028 Iterations: 68 Function evaluations: 144 Results for this minimization: a = 2.5808951866995393, c = 4.20416427782553, total energy = -16.61802798568165 Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 4.421663049187995 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -16.618028 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.5808951947306147, c = 4.204164263343783, total energy = -16.618027985681646 Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 4.632218432482661 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -16.618028 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 2.58089518457911, c = 4.204164294150254, total energy = -16.618027985681643 Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 4.842773815777328 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -16.618028 Iterations: 68 Function evaluations: 147 Results for this minimization: a = 2.5808951861336915, c = 4.20416428145227, total energy = -16.618027985681646 Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 5.053329199071994 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -16.618028 Iterations: 74 Function evaluations: 152 Results for this minimization: a = 2.580895177474805, c = 4.2041642746798225, total energy = -16.618027985681646 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.5808951866995393 Angstroms, c = 4.20416427782553 Angstroms, c/a = 1.628956 Total energy: -16.61802798568165 eV Cohesive energy: -4.154506996420412 eV/atom ============================================================================== ==============================================================================