Element = Lattice = Model = Element: Mo Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005 Computed model cutoff of 6.100217338986735 Angstroms Computed isolated atomic energy of -9.5367431640625e-07 eV for species Mo ============================================================================== ============================================================================== 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: -26.624384 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.912740977096838, total energy = -26.624383756482544 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: -26.624384 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.9127410372486344, total energy = -26.624383756482548 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: -26.624384 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9127410090062757, total energy = -26.62438375648253 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: -26.624384 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9127410657238215, total energy = -26.624383756482448 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: -26.624384 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.912741012871266, total energy = -26.62438375648248 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: -26.624384 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.9127409768523655, total energy = -26.624383756482505 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: -26.624384 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.9127410049142792, total energy = -26.62438375648249 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: -26.624384 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.9127410463988777, total energy = -26.624383756482448 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: -26.624384 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.9127410441287793, total energy = -26.62438375648263 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: -26.624384 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.912741021066904, total energy = -26.624383756482487 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: -26.624384 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.9127410609275097, total energy = -26.6243837564825 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: -26.624384 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.9127410552464417, total energy = -26.624383756482498 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: -26.624384 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9127410103566933, total energy = -26.624383756482544 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: -26.624384 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9127410128712654, total energy = -26.62438375648247 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 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 = 3.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -26.624384 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.912740977096834, total energy = -26.624383756482533 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: -26.624384 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.9127410126675386, total energy = -26.624383756482473 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: -26.624384 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.9127410707762427, total energy = -26.62438375648245 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: -26.624384 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.912740999431115, total energy = -26.624383756482576 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: -26.624384 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.912741010333413, total energy = -26.624383756482516 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... 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.91274104] Angstroms and c = 3.805188965854405 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -26.624384 Iterations: 69 Function evaluations: 151 Results for this minimization: a = 2.9127629177621968, c = 4.756414768747838, total energy = -26.624383767938625 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274104] Angstroms and c = 4.0430132762203055 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -26.624384 Iterations: 70 Function evaluations: 152 Results for this minimization: a = 2.9127628974108166, c = 4.756414776393907, total energy = -26.6243837679386 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274104] Angstroms and c = 4.280837586586205 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -26.624384 Iterations: 71 Function evaluations: 156 Results for this minimization: a = 2.912762902666131, c = 4.756414739877492, total energy = -26.624383767938667 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274104] Angstroms and c = 4.518661896952106 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -26.624384 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.9127628751193986, c = 4.756414806418112, total energy = -26.62438376793865 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274104] Angstroms and c = 4.756486207318007 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -26.624384 Iterations: 64 Function evaluations: 139 Results for this minimization: a = 2.9127629193486975, c = 4.756414954289925, total energy = -26.62438376793854 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274104] Angstroms and c = 4.994310517683907 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -26.624384 Iterations: 74 Function evaluations: 150 Results for this minimization: a = 2.9127628796643545, c = 4.756414753480441, total energy = -26.624383767938653 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274104] Angstroms and c = 5.232134828049807 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -26.624384 Iterations: 78 Function evaluations: 164 Results for this minimization: a = 2.912762958923759, c = 4.7564147315774274, total energy = -26.624383767938582 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274104] Angstroms and c = 5.469959138415708 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -26.624384 Iterations: 75 Function evaluations: 158 Results for this minimization: a = 2.9127629369980985, c = 4.756414692587881, total energy = -26.62438376793854 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274104] Angstroms and c = 5.707783448781608 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -26.624384 Iterations: 76 Function evaluations: 159 Results for this minimization: a = 2.9127629359542953, c = 4.756414770694542, total energy = -26.624383767938586 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.912762902666131 Angstroms, c = 4.756414739877492 Angstroms, c/a = 1.632956 Total energy: -26.624383767938667 eV Cohesive energy: -6.656095941984667 eV/atom ============================================================================== ==============================================================================