Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 Computed model cutoff of 6.466292679384384 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: -11.392565 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.898593032360079, total energy = -11.392564832921916 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: -11.392565 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8985930146824117, total energy = -11.392564832921883 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: -11.392565 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8985930621100127, total energy = -11.392564832921906 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: -11.392565 Iterations: 35 Function evaluations: 79 Results for this minimization: a = 2.8985930323600755, total energy = -11.392564832921913 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: -11.392565 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8985930290073156, total energy = -11.392564832921918 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: -11.392565 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8985930521041166, total energy = -11.392564832921925 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: -11.392565 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.898593025631272, total energy = -11.392564832921913 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: -11.392565 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.898593032895587, total energy = -11.392564832921934 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: -11.392565 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.898593062721192, total energy = -11.392564832921948 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: -11.392565 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 2.8985930583439767, total energy = -11.392564832921929 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: -11.392565 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8985930414870373, total energy = -11.392564832921927 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: -11.392565 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 2.89859305692371, total energy = -11.392564832921908 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: -11.392565 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.898593039065599, total energy = -11.392564832921927 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: -11.392565 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8985930375754823, total energy = -11.392564832921929 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: -11.392565 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.898593027726747, total energy = -11.392564832921904 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: -11.392565 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.898593060157143, total energy = -11.3925648329219 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: -11.392565 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.898593063652513, total energy = -11.392564832921932 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: -11.392565 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.898593025631272, total energy = -11.392564832921897 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: -11.392565 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.8985930543625704, total energy = -11.392564832921915 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: -11.392565 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8985930741473567, total energy = -11.3925648329219 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: -11.392565 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8985930521041117, total energy = -11.392564832921913 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: -11.392565 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8985930636525143, total energy = -11.392564832921938 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: -11.392565 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.898593032360078, total energy = -11.39256483292191 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: -11.392565 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.898593041487036, total energy = -11.392564832921906 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: -11.392565 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8985930290073156, total energy = -11.392564832921902 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)) Optimization terminated successfully. Current function value: -11.392565 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.8985930381342753, total energy = -11.392564832921927 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392565 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8985930390655934, total energy = -11.392564832921897 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.89859306] Angstroms and c = 3.7867061203402868 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 71 Function evaluations: 149 Results for this minimization: a = 2.8832536826390003, c = 4.78184055725653, total energy = -11.39624026144675 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859306] Angstroms and c = 4.0233752528615545 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 74 Function evaluations: 157 Results for this minimization: a = 2.8832536511040354, c = 4.7818405586104475, total energy = -11.396240261446758 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859306] Angstroms and c = 4.260044385382822 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.883253684149007, c = 4.781840463138158, total energy = -11.396240261446737 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859306] Angstroms and c = 4.49671351790409 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 2.8832537057047496, c = 4.781840465096654, total energy = -11.396240261446746 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859306] Angstroms and c = 4.733382650425358 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 63 Function evaluations: 142 Results for this minimization: a = 2.8832536799767716, c = 4.781840514894412, total energy = -11.396240261446732 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859306] Angstroms and c = 4.9700517829466255 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 65 Function evaluations: 143 Results for this minimization: a = 2.883253653959362, c = 4.78184058921945, total energy = -11.396240261446732 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859306] Angstroms and c = 5.206720915467893 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 74 Function evaluations: 158 Results for this minimization: a = 2.883253668231216, c = 4.781840520405307, total energy = -11.39624026144678 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859306] Angstroms and c = 5.443390047989161 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 76 Function evaluations: 160 Results for this minimization: a = 2.8832536800899615, c = 4.781840488383446, total energy = -11.39624026144675 Attempting to perform relaxation using initial lattice constant guess of a = [2.89859306] Angstroms and c = 5.680059180510429 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -11.396240 Iterations: 76 Function evaluations: 158 Results for this minimization: a = 2.883253684844935, c = 4.781840532220448, total energy = -11.39624026144674 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.883253668231216 Angstroms, c = 4.781840520405307 Angstroms, c/a = 1.658488 Total energy: -11.39624026144678 eV Cohesive energy: -2.849060065361695 eV/atom ============================================================================== ==============================================================================