Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 Computed model cutoff of 6.466292680650983 Angstroms Computed isolated atomic energy of 0.0 eV for species Au ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -15.715785 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.888051259645727, total energy = -15.71578536291583 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: -15.715785 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8880512564850505, total energy = -15.71578536291581 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: -15.715785 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8880512433592216, total energy = -15.715785362915849 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: -15.715785 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.888051333138719, total energy = -15.715785362915723 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: -15.715785 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.888051278828061, total energy = -15.715785362915838 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: -15.715785 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.888051283860115, total energy = -15.715785362915812 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: -15.715785 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.8880512899981117, total energy = -15.715785362915838 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: -15.715785 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 2.8880513213574885, total energy = -15.715785362915796 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: -15.715785 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8880512950127013, total energy = -15.715785362915843 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: -15.715785 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8880512789997734, total energy = -15.715785362915854 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: -15.715785 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.888051242576329, total energy = -15.715785362915847 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: -15.715785 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.888051273510791, total energy = -15.715785362915824 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: -15.715785 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.88805126622319, total energy = -15.715785362915852 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: -15.715785 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8880512788891792, total energy = -15.715785362915819 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: -15.715785 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8880512587376845, total energy = -15.715785362915843 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 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 = 4.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -15.715785 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.888051250949503, total energy = -15.715785362915813 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: -15.715785 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8880512645933747, total energy = -15.715785362915804 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: -15.715785 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8880513049662113, total energy = -15.71578536291585 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: -15.715785 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.888051256537433, total energy = -15.7157853629158 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: -15.715785 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.8880512759089454, total energy = -15.715785362915854 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: -15.715785 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8880513026379067, total energy = -15.715785362915804 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: -15.715785 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8880512803429133, total energy = -15.715785362915819 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: -15.715785 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8880513310432434, total energy = -15.71578536291571 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... Attempting to perform relaxation using initial lattice constant guess of a = 6.375 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 = 6.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.5 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 = 6.5 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 = [2.88805128] Angstroms and c = 3.772934391755618 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 69 Function evaluations: 153 Results for this minimization: a = 2.8759690735049452, c = 4.755630616764334, total energy = -15.71793481019477 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805128] Angstroms and c = 4.008742791240344 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 2.875969128142729, c = 4.755630500567643, total energy = -15.717934810194828 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805128] Angstroms and c = 4.244551190725071 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.875969163371021, c = 4.755630379501424, total energy = -15.717934810194837 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805128] Angstroms and c = 4.480359590209797 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 66 Function evaluations: 143 Results for this minimization: a = 2.875969161397861, c = 4.7556303646206715, total energy = -15.717934810194844 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805128] Angstroms and c = 4.716167989694522 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 69 Function evaluations: 151 Results for this minimization: a = 2.8759692002133272, c = 4.755630265726296, total energy = -15.717934810194814 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805128] Angstroms and c = 4.951976389179249 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 68 Function evaluations: 150 Results for this minimization: a = 2.875969167019425, c = 4.7556303251276635, total energy = -15.717934810194823 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805128] Angstroms and c = 5.187784788663976 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 77 Function evaluations: 162 Results for this minimization: a = 2.8759691789219235, c = 4.755630311093673, total energy = -15.717934810194816 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805128] Angstroms and c = 5.423593188148701 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 67 Function evaluations: 148 Results for this minimization: a = 2.875969186785177, c = 4.755630324983606, total energy = -15.717934810194858 Attempting to perform relaxation using initial lattice constant guess of a = [2.88805128] Angstroms and c = 5.659401587633427 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.717935 Iterations: 73 Function evaluations: 159 Results for this minimization: a = 2.8759691527539726, c = 4.755630431859121, total energy = -15.717934810194867 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.8759691527539726 Angstroms, c = 4.755630431859121 Angstroms, c/a = 1.653575 Total energy: -15.717934810194867 eV Cohesive energy: -3.929483702548717 eV/atom ============================================================================== ==============================================================================