Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005 Computed model cutoff of 5.565005299448976 Angstroms Computed isolated atomic energy of 2.384185791015625e-07 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: -17.731482 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.4935145168565214, total energy = -17.731482492270537 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: -17.731482 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.4935145154595384, total energy = -17.73148249227052 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: -17.731482 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.49351452998817, total energy = -17.731482492270555 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: -17.731482 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.493514547869564, total energy = -17.731482492270487 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: -17.731482 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.4935145273804666, total energy = -17.731482492270494 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: -17.731482 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.4935145303606987, total energy = -17.731482492270512 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: -17.731482 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4935145481140353, total energy = -17.731482492270494 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: -17.731482 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4935145214200016, total energy = -17.73148249227052 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: -17.731482 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.4935145380441086, total energy = -17.731482492270516 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: -17.731482 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.4935145299881682, total energy = -17.731482492270537 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: -17.731482 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.4935145303606987, total energy = -17.731482492270512 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: -17.731482 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.4935145613737406, total energy = -17.731482492270494 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: -17.731482 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.493514549685642, total energy = -17.731482492270516 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: -17.731482 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.493514525983479, total energy = -17.731482492270523 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: -17.731482 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4935145124793037, total energy = -17.731482492270516 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: -17.731482 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.493514512071853, total energy = -17.73148249227051 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: -17.731482 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4935145490861004, total energy = -17.731482492270498 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 = [2.49351453] Angstroms and c = 3.257513741166315 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.735746 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.4828954867462563, c = 4.116868744541647, total energy = -17.735746373745275 Attempting to perform relaxation using initial lattice constant guess of a = [2.49351453] Angstroms and c = 3.4611083499892095 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.735746 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.4828954935457883, c = 4.116868770219329, total energy = -17.735746373745297 Attempting to perform relaxation using initial lattice constant guess of a = [2.49351453] Angstroms and c = 3.664702958812104 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.735746 Iterations: 67 Function evaluations: 142 Results for this minimization: a = 2.4828954897861464, c = 4.116868678986975, total energy = -17.73574637374527 Attempting to perform relaxation using initial lattice constant guess of a = [2.49351453] Angstroms and c = 3.8682975676349987 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.735746 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.4828954926955764, c = 4.116868790234627, total energy = -17.735746373745304 Attempting to perform relaxation using initial lattice constant guess of a = [2.49351453] Angstroms and c = 4.071892176457894 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.735746 Iterations: 69 Function evaluations: 145 Results for this minimization: a = 2.4828954714505254, c = 4.11686890001559, total energy = -17.7357463737453 Attempting to perform relaxation using initial lattice constant guess of a = [2.49351453] Angstroms and c = 4.275486785280788 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.735746 Iterations: 62 Function evaluations: 141 Results for this minimization: a = 2.482895518549751, c = 4.116868870658829, total energy = -17.735746373745307 Attempting to perform relaxation using initial lattice constant guess of a = [2.49351453] Angstroms and c = 4.479081394103682 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.735746 Iterations: 73 Function evaluations: 156 Results for this minimization: a = 2.482895492972997, c = 4.116868870594741, total energy = -17.735746373745318 Attempting to perform relaxation using initial lattice constant guess of a = [2.49351453] Angstroms and c = 4.682676002926577 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.735746 Iterations: 76 Function evaluations: 163 Results for this minimization: a = 2.482895486581077, c = 4.116868857352751, total energy = -17.735746373745314 Attempting to perform relaxation using initial lattice constant guess of a = [2.49351453] Angstroms and c = 4.886270611749472 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.735746 Iterations: 72 Function evaluations: 152 Results for this minimization: a = 2.4828954858454906, c = 4.116868904083294, total energy = -17.735746373745275 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.482895492972997 Angstroms, c = 4.116868870594741 Angstroms, c/a = 1.658092 Total energy: -17.735746373745318 eV Cohesive energy: -4.4339365934363295 eV/atom ============================================================================== ==============================================================================