Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ag__MO_681640899874_000 Computed model cutoff of 5.550000004470357 Angstroms Computed isolated atomic energy of 0.0 eV for species Ag ============================================================================== ============================================================================== 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: -11.398649 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.8917266502045127, total energy = -11.398649278747605 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: -11.398649 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.891726616583765, total energy = -11.398649278747548 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: -11.398649 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.891726660623682, total energy = -11.398649278747593 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: -11.398649 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8917266286909573, total energy = -11.398649278747605 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: -11.398649 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8917266726493835, total energy = -11.398649278747548 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: -11.398649 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.8917266422882673, total energy = -11.398649278747577 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: -11.398649 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.8917266301810747, total energy = -11.39864927874758 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: -11.398649 Iterations: 32 Function evaluations: 72 Results for this minimization: a = 2.891726631298661, total energy = -11.39864927874759 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: -11.398649 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8917266610078514, total energy = -11.398649278747582 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: -11.398649 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 2.891726717352867, total energy = -11.398649278747456 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: -11.398649 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8917265944182877, total energy = -11.398649278747532 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: -11.398649 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8917266544420257, total energy = -11.398649278747568 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: -11.398649 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.891726650111377, total energy = -11.39864927874756 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: -11.398649 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8917266502277914, total energy = -11.398649278747591 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: -11.398649 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8917265869677067, total energy = -11.398649278747516 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: -11.398649 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8917266283184273, total energy = -11.398649278747568 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: -11.398649 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.8917266501113765, total energy = -11.398649278747586 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: -11.398649 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.891726650670172, total energy = -11.39864927874756 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: -11.398649 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8917266165837616, total energy = -11.398649278747548 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: -11.398649 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.891726640984416, total energy = -11.398649278747586 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: -11.398649 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.8917266641335995, total energy = -11.398649278747605 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: -11.398649 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.89172665022197, total energy = -11.398649278747584 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: -11.398649 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.891726628248582, total energy = -11.398649278747586 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: -11.398649 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.891726670088243, total energy = -11.398649278747547 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: -11.398649 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.89172667497769, total energy = -11.398649278747547 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.89172665] Angstroms and c = 3.777735876591314 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -11.398659 Iterations: 77 Function evaluations: 162 Results for this minimization: a = 2.8924836371949016, c = 4.719820999281729, total energy = -11.398659034258033 Attempting to perform relaxation using initial lattice constant guess of a = [2.89172665] Angstroms and c = 4.013844368878271 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -11.398659 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.892483643529877, c = 4.7198210111281185, total energy = -11.39865903425802 Attempting to perform relaxation using initial lattice constant guess of a = [2.89172665] Angstroms and c = 4.2499528611652275 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -11.398659 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.89248359739336, c = 4.719821099186869, total energy = -11.398659034258012 Attempting to perform relaxation using initial lattice constant guess of a = [2.89172665] Angstroms and c = 4.486061353452184 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -11.398659 Iterations: 66 Function evaluations: 142 Results for this minimization: a = 2.8924835791953423, c = 4.719821117000315, total energy = -11.398659034258035 Attempting to perform relaxation using initial lattice constant guess of a = [2.89172665] Angstroms and c = 4.722169845739141 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -11.398659 Iterations: 74 Function evaluations: 153 Results for this minimization: a = 2.892483601647223, c = 4.719821061883557, total energy = -11.398659034258023 Attempting to perform relaxation using initial lattice constant guess of a = [2.89172665] Angstroms and c = 4.958278338026098 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -11.398659 Iterations: 71 Function evaluations: 148 Results for this minimization: a = 2.8924836258456157, c = 4.719821003843971, total energy = -11.398659034258044 Attempting to perform relaxation using initial lattice constant guess of a = [2.89172665] Angstroms and c = 5.1943868303130545 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -11.398659 Iterations: 73 Function evaluations: 151 Results for this minimization: a = 2.892483578541042, c = 4.719821100889413, total energy = -11.398659034258007 Attempting to perform relaxation using initial lattice constant guess of a = [2.89172665] Angstroms and c = 5.430495322600011 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -11.398659 Iterations: 72 Function evaluations: 159 Results for this minimization: a = 2.892483629989177, c = 4.719821175679227, total energy = -11.39865903425798 Attempting to perform relaxation using initial lattice constant guess of a = [2.89172665] Angstroms and c = 5.666603814886968 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -11.398659 Iterations: 73 Function evaluations: 157 Results for this minimization: a = 2.892483614098967, c = 4.719821013454251, total energy = -11.39865903425804 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.8924836258456157 Angstroms, c = 4.719821003843971 Angstroms, c/a = 1.631754 Total energy: -11.398659034258044 eV Cohesive energy: -2.849664758564511 eV/atom ============================================================================== ==============================================================================