Element = Lattice = Model = Element: Pd Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pd__MO_993644691224_000 Computed model cutoff of 6.151192685775499 Angstroms Computed isolated atomic energy of 0.0 eV for species Pd ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -15.621645 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.757653546240183, total energy = -15.62164504533563 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: -15.621645 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7576535377884293, total energy = -15.621645045335647 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: -15.621645 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.7576535396277917, total energy = -15.621645045335669 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: -15.621645 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.757653511012903, total energy = -15.621645045335645 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: -15.621645 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.7576535306870937, total energy = -15.621645045335626 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: -15.621645 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.7576535128057005, total energy = -15.621645045335642 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: -15.621645 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.7576535473577684, total energy = -15.621645045335638 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: -15.621645 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 2.757653528451919, total energy = -15.621645045335633 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: -15.621645 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.757653529569507, total energy = -15.62164504533567 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: -15.621645 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7576535218395293, total energy = -15.621645045335647 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: -15.621645 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.757653521024621, total energy = -15.621645045335624 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: -15.621645 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.757653529569506, total energy = -15.621645045335688 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: -15.621645 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7576535281259567, total energy = -15.621645045335638 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: -15.621645 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7576535740867243, total energy = -15.62164504533558 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -15.621645 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.757653546240181, total energy = -15.621645045335628 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: -15.621645 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.757653521746398, total energy = -15.621645045335647 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -15.621645 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7576535377884257, total energy = -15.621645045335631 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -15.621645 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.757653536275029, total energy = -15.62164504533563 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -15.621645 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.7576535396277873, total energy = -15.621645045335644 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -15.621645 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.757653527054935, total energy = -15.621645045335612 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -15.621645 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7576535110129057, total energy = -15.62164504533564 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -15.621645 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.7576535448228205, total energy = -15.621645045335631 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.75765353] Angstroms and c = 3.602583485242844 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.630132 Iterations: 77 Function evaluations: 163 Results for this minimization: a = 2.73886833969875, c = 4.564064659442095, total energy = -15.630132409647727 Attempting to perform relaxation using initial lattice constant guess of a = [2.75765353] Angstroms and c = 3.827744953070522 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.630132 Iterations: 70 Function evaluations: 152 Results for this minimization: a = 2.738868382158062, c = 4.564064582142343, total energy = -15.630132409647722 Attempting to perform relaxation using initial lattice constant guess of a = [2.75765353] Angstroms and c = 4.0529064208982 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.630132 Iterations: 69 Function evaluations: 147 Results for this minimization: a = 2.7388683506404536, c = 4.564064581715639, total energy = -15.630132409647729 Attempting to perform relaxation using initial lattice constant guess of a = [2.75765353] Angstroms and c = 4.278067888725878 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.630132 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.7388683887041854, c = 4.564064569548212, total energy = -15.630132409647722 Attempting to perform relaxation using initial lattice constant guess of a = [2.75765353] Angstroms and c = 4.503229356553556 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.630132 Iterations: 64 Function evaluations: 142 Results for this minimization: a = 2.7388683527866773, c = 4.564064657255779, total energy = -15.63013240964775 Attempting to perform relaxation using initial lattice constant guess of a = [2.75765353] Angstroms and c = 4.728390824381234 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.630132 Iterations: 72 Function evaluations: 147 Results for this minimization: a = 2.738868361672349, c = 4.564064607874454, total energy = -15.630132409647738 Attempting to perform relaxation using initial lattice constant guess of a = [2.75765353] Angstroms and c = 4.9535522922089115 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.630132 Iterations: 75 Function evaluations: 157 Results for this minimization: a = 2.7388683704536856, c = 4.564064603965736, total energy = -15.630132409647743 Attempting to perform relaxation using initial lattice constant guess of a = [2.75765353] Angstroms and c = 5.178713760036589 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.630132 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.738868397518191, c = 4.564064507069272, total energy = -15.630132409647699 Attempting to perform relaxation using initial lattice constant guess of a = [2.75765353] Angstroms and c = 5.403875227864267 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.630132 Iterations: 70 Function evaluations: 147 Results for this minimization: a = 2.738868339163832, c = 4.564064715538118, total energy = -15.6301324096477 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.7388683527866773 Angstroms, c = 4.564064657255779 Angstroms, c/a = 1.666405 Total energy: -15.63013240964775 eV Cohesive energy: -3.9075331024119375 eV/atom ============================================================================== ==============================================================================