Element = Lattice = Model = Element: Ti Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ti__MO_101966451181_000 Computed model cutoff of 6.560337234139474 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: -19.479993 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.933870232850315, total energy = -19.479993106190733 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: -19.479993 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.9338702519424245, total energy = -19.47999310619076 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: -19.479993 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.9338701963424683, total energy = -19.47999310619072 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: -19.479993 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.9338702267035845, total energy = -19.479993106190733 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: -19.479993 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.9338702683802698, total energy = -19.47999310619071 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: -19.479993 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.933870217949152, total energy = -19.47999310619076 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: -19.479993 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9338702708482742, total energy = -19.479993106190733 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: -19.479993 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.933870293200016, total energy = -19.47999310619074 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: -19.479993 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.933870225725697, total energy = -19.479993106190722 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: -19.479993 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.9338702302309687, total energy = -19.479993106190747 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: -19.479993 Iterations: 43 Function evaluations: 90 Results for this minimization: a = 2.933870244957507, total energy = -19.47999310619077 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: -19.479993 Iterations: 43 Function evaluations: 93 Results for this minimization: a = 2.9338702478213237, total energy = -19.479993106190705 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: -19.479993 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 2.933870293200016, total energy = -19.479993106190733 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: -19.479993 Iterations: 42 Function evaluations: 88 Results for this minimization: a = 2.933870237277004, total energy = -19.479993106190747 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: -19.479993 Iterations: 45 Function evaluations: 96 Results for this minimization: a = 2.933870293200016, total energy = -19.479993106190726 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: -19.479993 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 2.933870293200013, total energy = -19.479993106190715 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: -19.479993 Iterations: 42 Function evaluations: 89 Results for this minimization: a = 2.933870266174196, total energy = -19.479993106190708 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: -19.479993 Iterations: 43 Function evaluations: 92 Results for this minimization: a = 2.9338702519424267, total energy = -19.47999310619075 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: -19.479993 Iterations: 42 Function evaluations: 89 Results for this minimization: a = 2.933870235487117, total energy = -19.47999310619073 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: -19.479993 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.9338701963424683, total energy = -19.479993106190694 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 = [2.93387024] Angstroms and c = 3.8327920382294316 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -19.480416 Iterations: 172 Function evaluations: 352 Results for this minimization: a = 2.935362777147642, c = 4.775138874167379, total energy = -19.48041629724595 Attempting to perform relaxation using initial lattice constant guess of a = [2.93387024] Angstroms and c = 4.072341540618771 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -19.480416 Iterations: 123 Function evaluations: 247 Results for this minimization: a = 2.935362760813238, c = 4.775139048216537, total energy = -19.48041629724603 Attempting to perform relaxation using initial lattice constant guess of a = [2.93387024] Angstroms and c = 4.31189104300811 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -19.480097 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.940536431435766, c = 4.772145468431841, total energy = -19.480097474492872 Attempting to perform relaxation using initial lattice constant guess of a = [2.93387024] Angstroms and c = 4.551440545397449 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -19.480416 Iterations: 125 Function evaluations: 244 Results for this minimization: a = 2.93536284411663, c = 4.7751381606092265, total energy = -19.480416297244922 Attempting to perform relaxation using initial lattice constant guess of a = [2.93387024] Angstroms and c = 4.790990047786789 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -19.480416 Iterations: 109 Function evaluations: 221 Results for this minimization: a = 2.935362820529088, c = 4.775138411938119, total energy = -19.48041629724549 Attempting to perform relaxation using initial lattice constant guess of a = [2.93387024] Angstroms and c = 5.030539550176128 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -19.480416 Iterations: 117 Function evaluations: 238 Results for this minimization: a = 2.935362774811956, c = 4.775138899056317, total energy = -19.480416297246002 Attempting to perform relaxation using initial lattice constant guess of a = [2.93387024] Angstroms and c = 5.270089052565467 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -19.480097 Iterations: 72 Function evaluations: 157 Results for this minimization: a = 2.940536365388859, c = 4.772145684301517, total energy = -19.48009747449285 Attempting to perform relaxation using initial lattice constant guess of a = [2.93387024] Angstroms and c = 5.509638554954806 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -19.480097 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.940536411920757, c = 4.772145632084796, total energy = -19.48009747449291 Attempting to perform relaxation using initial lattice constant guess of a = [2.93387024] Angstroms and c = 5.749188057344146 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -19.480416 Iterations: 137 Function evaluations: 265 Results for this minimization: a = 2.9353627811554674, c = 4.775138831459102, total energy = -19.4804162972459 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.935362760813238 Angstroms, c = 4.775139048216537 Angstroms, c/a = 1.626763 Total energy: -19.48041629724603 eV Cohesive energy: -4.870104074311508 eV/atom ============================================================================== ==============================================================================