Element = Lattice = Model = Element: Mo Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mo__MO_230319944007_000 Computed model cutoff of 6.100217047296505 Angstroms Computed isolated atomic energy of 0.0 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: -26.624387 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.912745899613948, total energy = -26.624386579470876 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: -26.624387 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.9127458994335034, total energy = -26.624386579470922 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: -26.624387 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.9127458645496516, total energy = -26.624386579470972 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: -26.624387 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.9127458937000483, total energy = -26.624386579470883 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: -26.624387 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.9127459101378923, total energy = -26.624386579470904 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: -26.624387 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.912745943665505, total energy = -26.624386579470816 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: -26.624387 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.9127459060400733, total energy = -26.62438657947086 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: -26.624387 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.91274581074249, total energy = -26.624386579470876 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: -26.624387 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 2.9127458296716213, total energy = -26.624386579470873 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: -26.624387 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.9127458488103, total energy = -26.624386579470897 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: -26.624387 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.9127458989620205, total energy = -26.624386579470876 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: -26.624387 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9127459101378905, total energy = -26.624386579470908 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: -26.624387 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.912745821219868, total energy = -26.62438657947092 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: -26.624387 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.9127458296716213, total energy = -26.624386579470862 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: -26.624387 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.9127458996139444, total energy = -26.624386579470876 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: -26.624387 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.912745915557025, total energy = -26.62438657947083 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: -26.624387 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.9127458994334994, total energy = -26.624386579470915 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: -26.624387 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.9127458551258307, total energy = -26.62438657947089 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: -26.624387 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.912745865213222, total energy = -26.624386579470983 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 = [2.91274587] Angstroms and c = 3.8051952640927476 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -26.624387 Iterations: 75 Function evaluations: 155 Results for this minimization: a = 2.9127678584625984, c = 4.756422199065533, total energy = -26.62438659100127 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274587] Angstroms and c = 4.043019968098545 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -26.624387 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 2.9127678464819895, c = 4.75642212003355, total energy = -26.624386591001198 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274587] Angstroms and c = 4.280844672104342 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -26.624387 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.9127678849528973, c = 4.756422096263625, total energy = -26.624386591001247 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274587] Angstroms and c = 4.518669376110139 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -26.624387 Iterations: 63 Function evaluations: 141 Results for this minimization: a = 2.912767842059253, c = 4.756422096407878, total energy = -26.62438659100119 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274587] Angstroms and c = 4.756494080115935 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -26.624387 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.9127678607932532, c = 4.756422236070938, total energy = -26.624386591001272 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274587] Angstroms and c = 4.994318784121733 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -26.624387 Iterations: 73 Function evaluations: 148 Results for this minimization: a = 2.9127678491513898, c = 4.756422141534709, total energy = -26.624386591001187 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274587] Angstroms and c = 5.23214348812753 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -26.624387 Iterations: 71 Function evaluations: 155 Results for this minimization: a = 2.9127678876934673, c = 4.756422316849491, total energy = -26.624386591001077 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274587] Angstroms and c = 5.469968192133327 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -26.624387 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.912767909857316, c = 4.756421955478113, total energy = -26.62438659100117 Attempting to perform relaxation using initial lattice constant guess of a = [2.91274587] Angstroms and c = 5.707792896139123 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -26.624387 Iterations: 78 Function evaluations: 160 Results for this minimization: a = 2.912767840991553, c = 4.756422219844124, total energy = -26.62438659100122 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.9127678607932532 Angstroms, c = 4.756422236070938 Angstroms, c/a = 1.632956 Total energy: -26.624386591001272 eV Cohesive energy: -6.656096647750318 eV/atom ============================================================================== ==============================================================================