Element = Lattice = Model = Element: Xe Lattice: hcp Model: EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 Computed model cutoff of 6.191391391940454 Angstroms Computed isolated atomic energy of 0.0 eV for species Xe ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.125 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 = 2.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: 0.123765 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 4.699596976116299, total energy = 0.1237646679940228 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: 0.000000 Iterations: 41 Function evaluations: 116 Results for this minimization: a = 7.95624999999999, total energy = 0.0 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: 0.123765 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 4.6995969749987125, total energy = 0.1237646679940228 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: 0.123765 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 4.699596974439921, total energy = 0.1237646679940228 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: 0.123765 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 4.699596976116309, total energy = 0.1237646679940228 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: 0.123765 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 4.699596974533052, total energy = 0.1237646679940228 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: 0.123765 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 4.699596974998716, total energy = 0.1237646679940228 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: 0.123765 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 4.699596976861358, total energy = 0.1237646679940228 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: 0.123765 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 4.699596976488831, total energy = 0.1237646679940228 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: 0.123765 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 4.699596974439924, total energy = 0.1237646679940228 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: 0.123765 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 4.699596975743771, total energy = 0.1237646679940228 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: 0.123765 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 4.699596974626186, total energy = 0.1237646679940228 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: 0.123765 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 4.6995969749987125, total energy = 0.1237646679940228 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: 0.123765 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 4.699596975231544, total energy = 0.1237646679940228 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: 0.123765 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 4.699596974253656, total energy = 0.1237646679940228 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: 0.123765 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 4.6995969761163, total energy = 0.1237646679940228 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: 0.123765 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 4.699596976302564, total energy = 0.1237646679940228 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: 0.123765 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 4.699596976395696, total energy = 0.1237646679940228 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: 0.123765 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 4.6995969761163, total energy = 0.1237646679940228 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: 0.123765 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 4.6995969752781095, total energy = 0.1237646679940228 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: 0.123765 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 4.699596975371239, total energy = 0.1237646679940228 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: 0.123765 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 4.699596975278109, total energy = 0.1237646679940228 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.302418 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 5.373525865375996, total energy = 0.3024182296118909 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.302418 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 5.373525865748524, total energy = 0.3024182296118909 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.302418 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 5.373525864444674, total energy = 0.3024182296118909 Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.302418 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 5.373525858670474, total energy = 0.30241822961189097 Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.302418 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 5.373525863140821, total energy = 0.3024182296118909 Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 35 Function evaluations: 102 Results for this minimization: a = 6.46875, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 6.325000000000001, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 6.4625, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 6.300000000000001, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 6.43125, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 98 Results for this minimization: a = 6.25, total energy = 0.0