Element = Lattice = Model = Element: Ti Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005 Computed model cutoff of 6.560337062478097 Angstroms Computed isolated atomic energy of 0.0 eV for species Ti ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -19.479992 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9338614620268344, total energy = -19.4799921194013 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: -19.479992 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.933861448118113, total energy = -19.47999211940131 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: -19.479992 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.9338615238666534, total energy = -19.479992119401285 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: -19.479992 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.933861477533356, total energy = -19.479992119401242 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: -19.479992 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.9338614165782935, total energy = -19.479992119401274 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: -19.479992 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.933861463691573, total energy = -19.47999211940133 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: -19.479992 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.933861450850963, total energy = -19.479992119401317 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: -19.479992 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.9338615015149117, total energy = -19.479992119401278 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: -19.479992 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.9338614579988658, total energy = -19.479992119401317 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: -19.479992 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.9338614955544475, total energy = -19.479992119401263 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: -19.479992 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.933861458301545, total energy = -19.479992119401285 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: -19.479992 Iterations: 41 Function evaluations: 90 Results for this minimization: a = 2.9338614974520167, total energy = -19.479992119401246 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: -19.479992 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.9338614834705368, total energy = -19.47999211940131 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: -19.479992 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.933861462026833, total energy = -19.479992119401267 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -19.479992 Iterations: 43 Function evaluations: 93 Results for this minimization: a = 2.933861452678684, total energy = -19.47999211940125 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: -19.479992 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.9338614484062377, total energy = -19.47999211940131 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: -19.479992 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 2.9338614250882507, total energy = -19.479992119401278 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: -19.479992 Iterations: 42 Function evaluations: 88 Results for this minimization: a = 2.933861448118115, total energy = -19.47999211940129 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -19.479992 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.9338614522479434, total energy = -19.4799921194013 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -19.479992 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.9338614643202163, total energy = -19.479992119401267 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... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 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 = 6.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.375 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 = 6.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.5 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 = 6.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.625 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 = 6.625 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 = [2.93386146] Angstroms and c = 3.832780566431653 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -19.480415 Iterations: 134 Function evaluations: 284 Results for this minimization: a = 2.9353620607505357, c = 4.775145613717509, total energy = -19.480415185563338 Attempting to perform relaxation using initial lattice constant guess of a = [2.93386146] Angstroms and c = 4.072329351833631 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -19.480415 Iterations: 124 Function evaluations: 251 Results for this minimization: a = 2.935362060090237, c = 4.77514562075292, total energy = -19.48041518556334 Attempting to perform relaxation using initial lattice constant guess of a = [2.93386146] Angstroms and c = 4.31187813723561 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -19.480097 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 2.94053402431941, c = 4.77217345067649, total energy = -19.48009678677027 Attempting to perform relaxation using initial lattice constant guess of a = [2.93386146] Angstroms and c = 4.551426922637588 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -19.480415 Iterations: 121 Function evaluations: 249 Results for this minimization: a = 2.9353620638356768, c = 4.775145580848001, total energy = -19.480415185563395 Attempting to perform relaxation using initial lattice constant guess of a = [2.93386146] Angstroms and c = 4.790975708039566 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -19.480415 Iterations: 119 Function evaluations: 235 Results for this minimization: a = 2.9353620646079435, c = 4.775145572614785, total energy = -19.48041518556335 Attempting to perform relaxation using initial lattice constant guess of a = [2.93386146] Angstroms and c = 5.030524493441544 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -19.480415 Iterations: 120 Function evaluations: 238 Results for this minimization: a = 2.9353620722789424, c = 4.77514549088247, total energy = -19.48041518556332 Attempting to perform relaxation using initial lattice constant guess of a = [2.93386146] Angstroms and c = 5.2700732788435225 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -19.480097 Iterations: 71 Function evaluations: 155 Results for this minimization: a = 2.9405340027568947, c = 4.772173319857828, total energy = -19.48009678677028 Attempting to perform relaxation using initial lattice constant guess of a = [2.93386146] Angstroms and c = 5.509622064245501 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -19.480097 Iterations: 74 Function evaluations: 153 Results for this minimization: a = 2.940533982298254, c = 4.772173440374585, total energy = -19.48009678677029 Attempting to perform relaxation using initial lattice constant guess of a = [2.93386146] Angstroms and c = 5.749170849647479 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -19.480415 Iterations: 122 Function evaluations: 233 Results for this minimization: a = 2.9353616782052114, c = 4.775149689769733, total energy = -19.480415185536835 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.9353620638356768 Angstroms, c = 4.775145580848001 Angstroms, c/a = 1.626765 Total energy: -19.480415185563395 eV Cohesive energy: -4.870103796390849 eV/atom ============================================================================== ==============================================================================