Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ni__MO_593762436933_000 Computed model cutoff of 5.565005233883866 Angstroms Computed isolated atomic energy of 0.0 eV for species Ni ============================================================================== ============================================================================== 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: -17.731481 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.493530363892205, total energy = -17.73148121946287 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: -17.731481 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.493530356884004, total energy = -17.731481219462857 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: -17.731481 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.493530390178785, total energy = -17.731481219462857 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: -17.731481 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.493530376203126, total energy = -17.731481219462857 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: -17.731481 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.493530361866579, total energy = -17.731481219462847 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: -17.731481 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.4935303484089673, total energy = -17.73148121946289 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: -17.731481 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.493530377931892, total energy = -17.73148121946288 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: -17.731481 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4935303717851633, total energy = -17.73148121946288 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: -17.731481 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.4935303345322595, total energy = -17.731481219462815 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: -17.731481 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.493530371785162, total energy = -17.731481219462875 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: -17.731481 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4935303669190034, total energy = -17.731481219462847 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: -17.731481 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.4935303479433055, total energy = -17.73148121946286 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 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 = 3.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -17.731481 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.493530364066828, total energy = -17.73148121946287 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: -17.731481 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.4935303509002513, total energy = -17.731481219462868 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: -17.731481 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.493530380260198, total energy = -17.731481219462832 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: -17.731481 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4935303717851656, total energy = -17.731481219462857 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: -17.731481 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.4935303434729548, total energy = -17.731481219462847 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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 = [2.49353035] Angstroms and c = 3.2575344062647096 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.735747 Iterations: 75 Function evaluations: 159 Results for this minimization: a = 2.48289075315778, c = 4.116814835417667, total energy = -17.73574654045637 Attempting to perform relaxation using initial lattice constant guess of a = [2.49353035] Angstroms and c = 3.461130306656254 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.735747 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.4828907554362774, c = 4.116814858999115, total energy = -17.73574654045636 Attempting to perform relaxation using initial lattice constant guess of a = [2.49353035] Angstroms and c = 3.6647262070477984 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.735747 Iterations: 72 Function evaluations: 152 Results for this minimization: a = 2.4828907611410447, c = 4.116814970728386, total energy = -17.735746540456347 Attempting to perform relaxation using initial lattice constant guess of a = [2.49353035] Angstroms and c = 3.868322107439343 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.735747 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.4828907538371743, c = 4.116814889382466, total energy = -17.735746540456365 Attempting to perform relaxation using initial lattice constant guess of a = [2.49353035] Angstroms and c = 4.071918007830887 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.735747 Iterations: 66 Function evaluations: 145 Results for this minimization: a = 2.482890729164135, c = 4.116814895067343, total energy = -17.735746540456375 Attempting to perform relaxation using initial lattice constant guess of a = [2.49353035] Angstroms and c = 4.275513908222432 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.735747 Iterations: 63 Function evaluations: 140 Results for this minimization: a = 2.482890803393534, c = 4.116814828604778, total energy = -17.735746540456343 Attempting to perform relaxation using initial lattice constant guess of a = [2.49353035] Angstroms and c = 4.479109808613976 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.735747 Iterations: 67 Function evaluations: 147 Results for this minimization: a = 2.4828907481209335, c = 4.116814897659409, total energy = -17.735746540456336 Attempting to perform relaxation using initial lattice constant guess of a = [2.49353035] Angstroms and c = 4.68270570900552 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.735747 Iterations: 80 Function evaluations: 163 Results for this minimization: a = 2.482890759087402, c = 4.11681491485642, total energy = -17.73574654045634 Attempting to perform relaxation using initial lattice constant guess of a = [2.49353035] Angstroms and c = 4.886301609397065 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.735747 Iterations: 75 Function evaluations: 152 Results for this minimization: a = 2.4828907669233184, c = 4.116814796812809, total energy = -17.73574654045632 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.482890729164135 Angstroms, c = 4.116814895067343 Angstroms, c/a = 1.658073 Total energy: -17.735746540456375 eV Cohesive energy: -4.433936635114094 eV/atom ============================================================================== ==============================================================================