Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000 Computed model cutoff of 5.549891642853627 Angstroms Computed isolated atomic energy of 0.0 eV for species Fe ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -16.782952 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5656613121100236, total energy = -16.782952420893103 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: -16.782952 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5656612396240255, total energy = -16.782952420893025 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: -16.782952 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.565661239624024, total energy = -16.782952420893025 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: -16.782952 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.56566127964761, total energy = -16.78295242089306 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: -16.782952 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.565661298774648, total energy = -16.782952420893093 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: -16.782952 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5656613148748875, total energy = -16.78295242089306 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: -16.782952 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.565661271475256, total energy = -16.78295242089303 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: -16.782952 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5656612773658707, total energy = -16.782952420893068 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: -16.782952 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.565661314968019, total energy = -16.78295242089308 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: -16.782952 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5656613133847705, total energy = -16.782952420893054 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: -16.782952 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.5656613148748875, total energy = -16.78295242089306 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: -16.782952 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.565661267936229, total energy = -16.78295242089306 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: -16.782952 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5656612798571565, total energy = -16.78295242089305 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 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 = 3.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -16.782952 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5656613035971505, total energy = -16.78295242089307 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: -16.782952 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.5656613121100236, total energy = -16.782952420893093 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: -16.782952 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5656613096594776, total energy = -16.782952420893107 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: -16.782952 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.565661239624023, total energy = -16.782952420893025 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: -16.782952 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.56566133889719, total energy = -16.78295242089301 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: -16.782952 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5656612396240206, total energy = -16.782952420893025 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: -16.782952 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.565661270171404, total energy = -16.782952420893047 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 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 = 4.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.625 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 = 4.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.75 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 = 4.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.56566131] Angstroms and c = 3.3517658994488246 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.782953 Iterations: 70 Function evaluations: 157 Results for this minimization: a = 2.565735608765113, c = 4.18946436306227, total energy = -16.782952540433847 Attempting to perform relaxation using initial lattice constant guess of a = [2.56566131] Angstroms and c = 3.561251268164376 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.782953 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.5657356184119613, c = 4.189464354361553, total energy = -16.782952540433833 Attempting to perform relaxation using initial lattice constant guess of a = [2.56566131] Angstroms and c = 3.7707366368799273 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.782953 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.5657356125340125, c = 4.189464315706362, total energy = -16.78295254043384 Attempting to perform relaxation using initial lattice constant guess of a = [2.56566131] Angstroms and c = 3.9802220055954787 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.782953 Iterations: 65 Function evaluations: 137 Results for this minimization: a = 2.5657356348932696, c = 4.189464401373531, total energy = -16.782952540433804 Attempting to perform relaxation using initial lattice constant guess of a = [2.56566131] Angstroms and c = 4.1897073743110305 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -16.782953 Iterations: 67 Function evaluations: 146 Results for this minimization: a = 2.5657355691934756, c = 4.189464308648597, total energy = -16.782952540433786 Attempting to perform relaxation using initial lattice constant guess of a = [2.56566131] Angstroms and c = 4.399192743026582 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -16.782953 Iterations: 76 Function evaluations: 159 Results for this minimization: a = 2.5657356120114834, c = 4.189464309654671, total energy = -16.782952540433833 Attempting to perform relaxation using initial lattice constant guess of a = [2.56566131] Angstroms and c = 4.608678111742133 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -16.782953 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.5657355845880048, c = 4.189464456117539, total energy = -16.78295254043382 Attempting to perform relaxation using initial lattice constant guess of a = [2.56566131] Angstroms and c = 4.8181634804576845 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -16.782953 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 2.565735632746378, c = 4.189464372711706, total energy = -16.782952540433822 Attempting to perform relaxation using initial lattice constant guess of a = [2.56566131] Angstroms and c = 5.027648849173236 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -16.782953 Iterations: 78 Function evaluations: 159 Results for this minimization: a = 2.565735622156106, c = 4.189464279421649, total energy = -16.782952540433815 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.565735608765113 Angstroms, c = 4.18946436306227 Angstroms, c/a = 1.632851 Total energy: -16.782952540433847 eV Cohesive energy: -4.195738135108462 eV/atom ============================================================================== ==============================================================================